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by 
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\begin_layout Chapter
Introduction
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This document shall help to understand the 
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fplo
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 package.
 We adopt the following notions.
 Text in typewriter style refers to unix commands, 
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fedit
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, ...
 are placeholders for the actual (version-related) full names of these programs
 (if applicable).
 
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 and related binaries.
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 -pipe < ./=.pipefile 2>./+log 1>/dev/null
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means 
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for your installation.
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In order to avoid confusion, the installation process 
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discontinued
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 and so on after version 4 or so.
 The new policy is to call the programs with their full names.
 Beware, that the full name may include a platform specifier and even a
 user defined build branch name to use multiple architectures with a common
 file system
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There is an exception, the program 
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, which is used to manipulate input files on a basic level, usually from
 inside maintenance scripts.
 This program is still installed with a generic name, since we need the
 generic name in order for that scripts to work.
 And furthermore the program usually does not change in between versions.
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.
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Hint:
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getting help
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External materials, mostly additional information 
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Help
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files and help screens from program parts are marked with a bar at the side,
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Installation procedures
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Main program
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The distribution comes with the archive 
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FPLO
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.tar.gz
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, the unpacking script 
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 and the file 
\family typewriter
INSTALL
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, which contains the following instruction:
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 contains:
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Further information
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Program structure
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The 
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 package consists of the source tree, which you hopefully compiled succesfully,
 and of the executables, which reside in 
\family typewriter
$HOME/FPLO/bin
\family default
 in the standard installation.
 See installation instructions in 
\family typewriter
FPLO.../install/README...

\family default
 for more information.
 There are a couple of binaries and a number of scripts.
 The binaries are the following:
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programs!fplo
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The bandstructure solver for the Kohn-Sham problem of bulk systems and molecules.
 It is a monolithic program, which performs the whole self consistent calculatio
n.
 There are no such things as a bundle of standalone programms, which handle
 subtasks of the whole problem.
 The input of 
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 is handled via the input editor.
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The input editor.
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, 
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\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\end_layout

\end_inset

.
 There is basic help available via 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 -h
\end_layout

\end_deeper
\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset space ~
\end_inset

 Furthermore, there are help screens for every menu, which explain a number
 of aspects.
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
getting help
\end_layout

\end_inset

 
\series bold
Please read them.

\series default
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 has a pipe-mode, which is designed for automatic input management.
 It allows manipulation of input files by scripts, without messing up the
 input structure.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset

 
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

Display and manipulate structures, display fermi surfaces, define path through
 BZ for band plotting.
 Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:xfplo"

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset

 (
\series bold
X
\series default
11-
\series bold
F
\series default
PLO-
\series bold
B
\series default
and
\series bold
P
\series default
lot) Plot bands and other functions, this program works a lot like xmgrace.
 Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:xfbp"

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit
\backslash
 
\end_layout

\end_inset

 Edit LSDA+U occupation matrices for setting up starting configurations
 to enforce possible metastable solutions.
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dmatedit"

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
faddwei
\backslash
 
\end_layout

\end_inset

 Add/manipulate weights in band weight files.
 Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Adding-band-weights:"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics
\backslash
 
\end_layout

\end_inset

 Manipulate the optics output to generate other optics functions from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+imeps}
\end_layout

\end_inset

.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:foptics"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
optics
\end_layout

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fdhva
\backslash
 
\end_layout

\end_inset

 Uses the files 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+iso
\backslash
_b...}
\end_layout

\end_inset

 as input to calculate the dHvA spectrum (area in Tesla versus field direction).
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dHvA-Module"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
dHvA
\end_layout

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo{}
\end_layout

\end_inset

 extract information from output files.
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:grepfplo"

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset Note Greyedout
status collapsed

\begin_layout Plain Layout
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\backslash
 
\end_layout

\end_inset


\end_layout

\end_inset

 
\begin_inset Note Greyedout
status open

\begin_layout Plain Layout

\series bold
Old, since version 14 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset

provides better services.

\series default
 The bandstructure plotting utility.
 It is normally used by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 (and not called from the command line) to create band-structure and band-weight
 plots.
 Call 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 -bandplot
\end_layout

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dirac
\backslash
 
\end_layout

\end_inset

 The standalone atom solver (spherical atoms).
 This solves the (non-) relativistic DFT problem for spherical atoms.
 To edit the input, call
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 -atom
\end_layout

\end_deeper
\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset space ~
\end_inset

 To learn more read the help screens in this mode.
 
\series bold
(SIC is not yet working!)
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fpiotest{}
\end_layout

\end_inset

 A utility for input manipulations.
 This is mainly used by the scripts of the distribution.
\end_layout

\begin_layout Section
Input structure
\end_layout

\begin_layout Standard
The main input files use a special syntax, which has some aspects in common
 with the 
\family typewriter
C
\family default
-programming language.
 It is, however, not one of the common data languages around, but a private
 one.
 The reason to introduce this feature was the general design of the input
 handling and the aspired independence from external libraries, which can
 not be assumed to be present on every machine.
 The package contains an input parser, which is accessible to the 
\family typewriter
C
\family default
 and 
\family typewriter
F90
\family default
 code.
 This reduces the need of 
\family typewriter
FORTRAN
\family default
 IO management and thus increases the flexibility of version management
 and such things.
 
\end_layout

\begin_layout Standard
As a consequence, the user normally cannot and 
\series bold
should not
\series default
 alter the content of the input files.
 
\series bold
All input settings are meant to be changed with the help of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 only.

\series default
 (Exceptions are manipulations, which are done by 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
xfplo
\end_layout

\end_inset

.) In fact 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is very easy to handle and there is no need for manual input file manipulations.
 (Some scripts also change the input, using 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fpiotest
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!fpiotest
\end_layout

\end_inset

, which in turn uses the mentioned parser to achieve this goal.) For batch
 jobs/scripting/automation there is a special mode called pipe-mode (Chap.
 
\begin_inset CommandInset ref
LatexCommand pageref
reference "chap:Automation,-scripting,-pipe-mode"

\end_inset

) in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 The new pyfplo python package allows input manipulation as well and it's
 use is strongly encouraged (see 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

).
\end_layout

\begin_layout Standard
The input, which is needed by the various executables is managed in a particular
 way.
 The executables create communication files (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fedit}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fedithelp}
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+fedit...
\end_layout

\end_inset

), which tell 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 how to process input and how to manage menus.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 uses some methods of back-communication
\begin_inset Foot
status open

\begin_layout Plain Layout
These are command line options (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\end_layout

\end_inset

), status variables in the input files (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dirac}
\end_layout

\end_inset

) and deletion of certain files.
 
\end_layout

\end_inset

 to the executables to have them responding in certain ways.
 This kind of communication is designed to avoid the user to edit input
 files directly (with a few exceptions).
\end_layout

\begin_layout Standard
If 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 is called in an empty directory, it will immediately terminate with a message
 telling that it created one of those communication files.
 On the next invocation it creates standard input files and again terminates.
 All this is not seen by the user, if he uses 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Standard

\series bold
Important:
\series default
 To save a calculation it is sufficient to save all files of class 1 with
 the prefix '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.}
\end_layout

\end_inset

' (see Chapter 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Files"

\end_inset

).
 If one uses such an archived calculation later to, say, create some additional
 output data, the first call to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 would stop as described above (unless 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 was used before).
 So, dont be afraid if the code exits, stating that it created the communication
 files.
 Just restart it and everthing will be fine.
\end_layout

\begin_layout Standard

\series bold
New since version 17
\series default
: all these tasks have been moved from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 to internal code in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

.
 This means that we no longer have this communication between the two codes.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 is now tightly bound to the input management of it's version, except in
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dirac{}
\end_layout

\end_inset

 mode, where we still use the old scheme described above.
\end_layout

\begin_layout Chapter
Version control
\begin_inset CommandInset label
LatexCommand label
name "sec:Version-control"

\end_inset


\end_layout

\begin_layout Standard
The package uses rather strict version control rules.
 A version number has the form 
\begin_inset Quotes eld
\end_inset


\family typewriter
x.xx
\family default

\begin_inset Quotes erd
\end_inset

, where 
\family typewriter
x
\family default
 is a placeholder for a digit.
 Furthermore there is a release number, which has the form 
\begin_inset Quotes eld
\end_inset


\family typewriter
x
\family default

\begin_inset Quotes erd
\end_inset

.
 A full version-release number is the version number followed by a 
\begin_inset Quotes eld
\end_inset


\family typewriter
-
\family default

\begin_inset Quotes erd
\end_inset

 followed by the release number like in 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fullversion{}
\end_layout

\end_inset


\family default
, which means version 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
mainversion{}
\end_layout

\end_inset

 release 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
release{}
\end_layout

\end_inset

.
 Additionally, a string is attached to the executable names in order to
 differentiate between different architectures, e.g.
 
\begin_inset Quotes eld
\end_inset

-i386
\begin_inset Quotes erd
\end_inset

 or 
\begin_inset Quotes eld
\end_inset

-x86_64
\begin_inset Quotes erd
\end_inset

.
 Optionally, the user can chose to add a specific name at the end during
 the installation process, which is usefull on heterogenous clusters, where
 different compilations for different architectures are needed.
 This is achieved by adding the option 
\begin_inset Quotes eld
\end_inset

1
\begin_inset Quotes erd
\end_inset

 to the call: 
\begin_inset Quotes eld
\end_inset


\family typewriter
install/MMakefile 1
\family default

\begin_inset Quotes erd
\end_inset

during installation.
 Read the 
\family typewriter
install/README (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Installation-procedures"

\end_inset

)
\family default
 file.
\end_layout

\begin_layout Standard
Every major input file contains its own version number.
 Every executable has its own internal version number.
 To avoid problems, one usually cannot use files with programs of different
 version.
 
\end_layout

\begin_layout Standard
There is a simple rule: 
\series bold
The version number of the code is changed whenever input has changed.

\series default
 If only the release number has changed the input is not altered.
 Normally, changes of the input consist of adding something.
 In rare cases, the structure changes.
 For this reason it is not recommended to manipulate version numbers of
 files by hand.
\end_layout

\begin_layout Section
Upgrading
\end_layout

\begin_layout Standard
If the version number of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 has been increased it is rather simple to upgrade the old files.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 upgrades the files in the working directory automatically if they have
 older version numbers.
 Just call 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 or 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 and have a look at the output.
 If 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is used it will ask the user before performing the upgrade, while 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 will do it without asking!
\end_layout

\begin_layout Standard

\series bold
Attention:
\series default
 We strongly recomment to copy the whole directory (assumed you organize
 different calculations in different directories) before executing the upgrade.
 The reason is that the numerical results between different versions may
 slightly differ due to numerical changes/im\SpecialChar softhyphen
prove\SpecialChar softhyphen
ments
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
After all 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 (like any other code) solves the problem approximately, although rather
 accurate.
\end_layout

\end_inset

.
\end_layout

\begin_layout Section
Downgrading
\end_layout

\begin_layout Standard
Sometimes, it is nessecary to downgrad files to an older version number,
 mostly to undo erroneous upgrading of files belonging to a series of calculatio
ns, which is intended to be completed with the older 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 version.
 However, sometimes one may whish to recalulate something with an older
 version for comparison (although this should be a very rare case for the
 normal user).
\end_layout

\begin_layout Standard
Downgrading means that some information gets lost.
 Thus, you should consider to 
\series bold
save a backup copy
\series default
 of the files 
\series bold
before
\series default
 you 
\series bold
downgrade
\series default
.
 Have in mind that some calculation-modes are not available in older versions
 of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 Downgrading of calculations using such modes makes no sense.
 
\end_layout

\begin_layout Standard
Downgrading is a bit more complicated than upgrading.
 There is a 
\family typewriter
perl
\family default
 script in the distribution, which handles the complicated restructuring.
 
\end_layout

\begin_layout Enumerate
Execute 
\family typewriter
fdowngrad.pl
\family default

\begin_inset Index idx
status open

\begin_layout Plain Layout
programs!fdowngrad.pl
\end_layout

\end_inset

 at the command line and answer a few questions.
 As a result the input files are downgraded.
 The old files are copied to a backup directory called 
\family typewriter
fdowngrad_backup[n]
\family default
, where 
\family typewriter
[n]
\family default
 is a number which is increased on every call to the script.
\end_layout

\begin_layout Enumerate
Next call the older version of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 belonging to the downgrad-version to regularize the files.
 Go to the 
\family typewriter
symmetry submenu
\family default
 and use 
\family typewriter
update
\family default
.
 
\series bold
NEVER SKIP THIS POINT!
\end_layout

\begin_layout Standard
\begin_inset space \hfill{}
\end_inset


\begin_inset Box Frameless
position "t"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "90col%"
special "none"
height "1in"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Plain Layout

\series bold
\size footnotesize
Attention:
\series default
 Downgrading from version 
\begin_inset Formula $\geq9.07$
\end_inset

 to version 
\begin_inset Formula $<9.07$
\end_inset

 includes a subtle step, which will be explained here in detail.
 The density file information has been enriched in several versions.
 If one would use the file as it is with an older 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 version, the density would be interpreted in the wrong way
\begin_inset Foot
status collapsed

\begin_layout Plain Layout

\size footnotesize
This basically results in the destruction of the (already converged) density.
\end_layout

\end_inset

.
 To avoid this it is nessecary to map the new density onto the old file
 format, which can only be done with an 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 version belonging to the density file (
\begin_inset Formula $\geq\texttt{9.07}$
\end_inset

).
 The nessecary steps are 
\end_layout

\begin_layout Enumerate

\size footnotesize
Edit the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densconvert}
\end_layout

\end_inset

: put in the main version number (like 
\begin_inset Formula $9$
\end_inset

 or 
\begin_inset Formula $7$
\end_inset

).
\end_layout

\begin_layout Enumerate

\size footnotesize
Run the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

corresponding to the density file.
 It will stop after the conversion.
 
\end_layout

\begin_layout Enumerate

\size footnotesize
Delete 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densconvert}
\end_layout

\end_inset

, otherwise the program might get confused.
\end_layout

\begin_layout Plain Layout

\series bold
\size footnotesize
Important:
\series default
 
\family typewriter
fdowngrad.pl
\family default
 tries to do these steps for you.
 This will only work if you have the proper 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 version, idealy the one which has the version number of the files to be
 downgraded.
 If everything fails, you still have the backup.
 In the worst case you need to re-iterate the density
\size default

\begin_inset Foot
status collapsed

\begin_layout Plain Layout
:-(
\end_layout

\end_inset


\size footnotesize
.
\end_layout

\end_inset


\end_layout

\begin_layout Standard

\series bold
Pitfalls:
\series default
 Some information from files of newer versions may be invalid in older version
 executables.
 This is seen if the older version 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is used on the downgraded files (at least on exit, there will be a message.).
 Correct the input and rethink if you really did what you wanted to do.
 
\end_layout

\begin_layout Standard
Example:
\end_layout

\begin_layout Standard
Downgrading a full relativistic input say version 
\family typewriter
4.00
\family default
 to version 
\family typewriter
3.00
\family default
 (where full relativistic mode is not available) will leave the relativistic
 mode-data untouched in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

.

\color none
 
\color inherit
But, this is invalid input in
\color none
 
\family typewriter
\color inherit
fplo3.00-6
\family default
.
 Calling
\color none
 
\family typewriter
\color inherit
fedit3.00-6
\family default
\color none
 
\color inherit
and executing
\color none
 
\family typewriter
\color inherit
quit/save
\family default
\color none
 
\color inherit
will result in an error message about an invalid value of the variable
\color none
 
\family typewriter
\color inherit
relativistic
\family default
.
 Go to the
\color none
 
\family typewriter
\color inherit
relativistic
\family default
-select box and select a proper option.
 Now, you can
\color none
 
\family typewriter
\color inherit
quit/save
\family default
\color none
 
\color inherit
and you have valid input.
 
\end_layout

\begin_layout Chapter
Files
\begin_inset CommandInset label
LatexCommand label
name "sec:Files"

\end_inset


\end_layout

\begin_layout Section
General
\end_layout

\begin_layout Standard
The files used by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 are classified into 3 major classes.
 
\end_layout

\begin_layout Enumerate
Files, which contain input or both input and output data and which are nesseccar
y for a succesful restart of a previously converged calculation.
 These have the prefix 
\family typewriter
'
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.}
\end_layout

\end_inset

'
\family default
.
 One should not delete these files nor use them for different calculations
 with different parameter settings.
 A safe rule is: each calculation is done in a seperate directory.
 One may copy all these files into a new directory, modify the input with
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 and start a new calculation.
 This is especially usefull in the case of slight changes of some parameters,
 in which case the density of the previous calculation is usually a better
 starting point than the atomic density (created in the very beginning of
 a calculation if 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

 is absent).
 If, however, the number of sites in the unit cell or the type of elements
 is changing, an initial density is needed (see 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 output).
\end_layout

\begin_layout Enumerate
Files, which are mainly output files and which are not nesseccary for a
 succesful restart of a previously converged calculation.
 These files have the prefix '
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset


\family default
'.
 In general one can delete these files (
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{rm ./+*}
\end_layout

\end_inset


\family default
) after successful calculations.
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Description
Caution: the bandstructure is written into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+band...}
\end_layout

\end_inset

 or 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+bweights...}
\end_layout

\end_inset

.
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
band weights
\end_layout

\end_inset

 These files are used by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset

(
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\end_layout

\end_inset

) to create a picture of the bandstructure.
 So, if one inadvertently deletes these files one needs a single step calculatio
n, starting from a converged density, to recreate them.
\begin_inset Newline newline
\end_inset

Furthermore, there are files, which are output of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 but input to other programs or used for caching data , e.g.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+isoergcache...}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+iso
\backslash
_b...}
\end_layout

\end_inset

.
\end_layout

\begin_layout Description
Important: Many (new) unix tools will interprete the '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset

' sign as an option flag.
 To use these tools with '
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset


\family default
'-files, specify 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{./+file}
\end_layout

\end_inset


\family default
 instead 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+file}
\end_layout

\end_inset


\family default
 on command line
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
When 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash

\end_layout

\end_inset

 was designed, this habit of unix (Linux) tools was not yet widespread,
 and hence not recognized by the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash

\end_layout

\end_inset

 authors.
\end_layout

\end_inset

.
 Example: 
\family typewriter

\begin_inset Newline newline
\end_inset


\begin_inset space \hspace*{}
\length 6em
\end_inset

less ./+band
\end_layout

\end_deeper
\begin_layout Enumerate
Files, which are either pure output or status memory files for graphical
 tools.
 These files have no prefix.
 Now, the grid output data and Wanier function data also have no prefix.
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Description
Example: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{wfdata...}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{grid
\backslash
_...}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{.net}
\end_layout

\end_inset

-files, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{.ini}
\end_layout

\end_inset

-files
\end_layout

\end_deeper
\begin_layout Standard
In the following the most important files are described in more detail.
\end_layout

\begin_layout Standard

\series bold
\color magenta
Most input files are copied to the output.
 The script 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fouttoin{}
\end_layout

\end_inset


\family default
 can be used to extract input files from any output file.
\end_layout

\begin_layout Section
File class 1
\end_layout

\begin_layout Standard
The prefix '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=}
\end_layout

\end_inset

' indicates their primary use as input to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 Nevertheless, they are partially output files.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 uses the following files
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
There may be more class-1 files, which are not documented here.
 However, the normal user is not expected to need them.
 There are some utility programs for the package, which use the same file
 name convention and thus have additional class-1 files (e.g.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\end_layout

\end_inset

).
 These are also not documented here.
\end_layout

\end_inset

:
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 is handeld by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

, it is 
\series bold
no recommended
\series default
 to manipulate them manually
\color none
 
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status open

\begin_layout Plain Layout
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout

\series bold
Obsolete since version 17.

\series default
 It contains the crystal symmetry.
 From the information contained in this file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 
\begin_inset Note Greyedout
status open

\begin_layout Plain Layout
(and before version 6
\color none
 
\family typewriter
\color inherit
=.basis)
\end_layout

\end_inset


\color none
 
\color inherit
are recalculated.
 Recalculation happens if 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 is absent or if the status flag in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 requires an update.
 Normally this is done by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 On update, the non-default settings of the existing 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 will be retained unless the symmetry in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 contradicts these settings, in which case the default settings are used.
 The code will notify these reset-events after update
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
When 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is used, see the protocol screen after 
\family typewriter
symmtry update
\family default
.
\end_layout

\end_inset

.
\end_layout

\begin_layout Plain Layout
In a standard 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 calculation run (no update action) the symmetry settings of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 are used even if 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 contains a different symmetry.
 Normally, if the update function of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 was used, the symmetry settings of both files are equivalent.
\end_layout

\begin_layout Plain Layout
If 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 exists and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 is absent, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 will extract a valid 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 (this is usually done while invoking 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

).

\color none
 
\end_layout

\end_inset


\color none

\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
contains the major control data for 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

, except for the the basis.
 You can manipulate it interactively with 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 or automatically with the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

-pipe-mode.
 Please read 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

help screens! Some information can be modified via 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

.
 Since version 17 the symmetry update which required the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 is handled differently, which makes 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 obsolete.
 The update functionality is still present though, which means that some
 data need resetting to default values when the symmetry settings change.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 handles these things.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
contains the density contributions of all sites (in terms of radial functions,
 which are the coefficients of the angular momentum expansion of the 
\series bold
overlapping
\series default
 site densities).
 This file serves as input and ouptut for 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 It is created by means of a simple atom-like calculation on 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 startup, if not yet existing.
 The density file may be re-used in other calculations (often a better starting
 point than the atom densities) if the number of sites in the unit cell
 and the type of atoms are equivalent.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dmat
\backslash
_init}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
contains the occupation number matrices for LSDA+U.
 This file's content is duplicated in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

, so 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
filei{=.dmat
\backslash
_init}
\end_layout

\end_inset

 can get lost.
 However, if it is present it will overrule the information contained in
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

.
 When 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 runs it writes/updates this file with the current occupation number matrices.
 Its main purpose is to present the data in an easily editable format in
 order that one can manipulate the (initial) occupation number matrices
 to drive the calculation to one of the possible (local) LSDA+U minima.
 The format is quite unrestricted, however not fool-proof.
 So be careful when editing.
 In any case this file will be recreated in the next 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 run.
 If you want a fresh copy just delete it.
 
\family typewriter
\series bold
\color magenta
New
\family default
: 
\series default

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit
\backslash
 
\end_layout

\end_inset

can be used to manipulate this file in order to set up starting conditions
 for (meta) stable solutions.
 This program allows to rotate the local axis in which the orbitals are
 defined.
 (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dmatedit"

\end_inset

)
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.kp}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
If this file is found by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

, the bandstructure (written to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+band...}
\end_layout

\end_inset

 (see Page 
\begin_inset CommandInset ref
LatexCommand pageref
reference "par:+band,-+bweights..."

\end_inset

)) is calculated at the points given in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.kp}
\end_layout

\end_inset

.
 This is e.g.
 used to calculate Fermi surfaces with 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

 (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Fermi-surface-viewer"

\end_inset

).
 The points are given in units 
\begin_inset Formula $\frac{2\pi}{a_{0}}$
\end_inset

, thus i.e.
 for bcc lattices the line Gamma-H consists of all points between 
\begin_inset Formula $(0,0,0)$
\end_inset

 and 
\begin_inset Formula $(1,0,0)$
\end_inset

.
 
\end_layout

\begin_layout Standard
Format:
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
line
\begin_inset space ~
\end_inset

1: number-of-
\begin_inset Formula $k$
\end_inset

-points [only partially occupied bands] [lower offset] [upper offset]
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
line
\begin_inset space ~
\end_inset

2,...: one 
\begin_inset Formula $k$
\end_inset

-point per line (3 real numbers, separated by space)
\end_layout

\begin_layout Standard
Explanations:
\end_layout

\begin_layout Standard
The three entries behind the number of 
\begin_inset Formula $k$
\end_inset

-points in the first line are optional.
 They are used by the newer versions of the program 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family default
to reduce file size.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
[only
\begin_inset space ~
\end_inset

partially
\begin_inset space ~
\end_inset

occupied
\begin_inset space ~
\end_inset

bands] a logical (
\family typewriter
t
\family default
/
\family typewriter
f
\family default
).
 If this is 
\family typewriter
t
\family default
 only partially occupied bands are written to the files 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+band...}
\end_layout

\end_inset

 or 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+bweights...}
\end_layout

\end_inset

.
\begin_inset Index idx
status open

\begin_layout Plain Layout
band weights
\end_layout

\end_inset

This reduces file sizes considerably, especially when used in conjunction
 with the Fermi surface program
\color none
 
\family typewriter
\color inherit

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family default
.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
[lower
\begin_inset space ~
\end_inset

offset] Additionally that number of bands below the lowest partially occupied
 band are written to the files.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
[upper
\begin_inset space ~
\end_inset

offset] Additionally that number of bands above the highest partially occupied
 band are written to the files.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basdef}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
The default basis and optional modifications are used if this file is not
 present.
 This file is copied to the output like the other main input files.
 Hence, we can extract the (default) basis definition file from any output.
 For the newer treatment of the basis read 
\begin_inset CommandInset ref
LatexCommand ref
reference "chap:Basis"
plural "false"
caps "false"
noprefix "false"

\end_inset

.
 Formerly, 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fouttoin{}
\end_layout

\end_inset

 -b
\family default
 could be used in order to extract the basis definition, used in the output
 file under consideration.
\begin_inset CommandInset label
LatexCommand label
name "par:The-default-basis"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.unfold}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
unfolding
\end_layout

\end_inset

Unfolding is explained in a separate document (
\lang english
Chap.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "chap:unfolding"

\end_inset


\lang american
).
 Create the input by hand or use the unfold editor of the structure mode
 of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

.
 Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Unfold-editor"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.addwei}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Add band weights.
 Used by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
faddwei
\end_layout

\end_inset

.(See.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Adding-band-weights:"

\end_inset

)
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.bwdef}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Molecular/individual band weigths can be defined via this file (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Molecular/individual-band-weight"

\end_inset

).
 The advantage is that the resulting 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+bweights...}
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
band weights
\end_layout

\end_inset

 file can be much smaller if the user only needs a few fatbands.
 Furthermore, molecular patterns help elucidate bonding behaviour.
 Call 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family typewriter
-bw
\family default

\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

 or 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family typewriter
=.bwdef
\family default
 to edit the file.
 This file can be specified in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

bandplot menu after which 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 will use the bandweight definitions from this file instead of the default
 when creating fatbands.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densmap}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Map density files from one structure onto another structure.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Density-mapper"

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.xstr}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Saved by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

.
 It contains all settings needed to replicate the structure, lighting, fog,
 polyhedra and so forth.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Structure-viewer"

\end_inset

.
 This has nothing to do with the structure used by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.xef}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Saved by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

.
 It contains all settings needed to replicate the Fermi surface plot.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Fermi-surface-viewer"

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.xfp}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Saved by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset

.
 It contains all settings needed to replicate the plot created by this program.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:xfbp"

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.cmd}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Saved by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset

.
 It contains a user written script used by this program.
 This enables automation.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:xfbp"

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status open

\begin_layout Paragraph

\family typewriter
\series bold
=.coeff
\end_layout

\begin_layout Plain Layout
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!=.coeff
\end_layout

\end_inset


\series bold
Obsolete since version 10.00,
\series default
 because it has benn turned into the switch 
\family typewriter
Ouput +coeff file
\family default
 in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 bandstructure submenu.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
\color none
=.atcharge
\end_layout

\begin_layout Plain Layout

\series bold
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!=.atcharge
\end_layout

\end_inset

Obsolete since version 10.00
\series default
, because input was moved to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 charges menu.
 On version update the data is transferred to  =.in (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

).
\end_layout

\begin_layout Plain Layout
Somebody may want to use the virtual crystal approximation (VCA), which
 consists basically of introducing non-integer nuclear charges.
 This may be done by defining the content of this file.
\end_layout

\begin_layout Plain Layout
Format:
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
line
\begin_inset space ~
\end_inset

1: number of lines following
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
line
\begin_inset space ~
\end_inset

2,...: number of Wyckoff-position followed by the nuclear charge
\end_layout

\begin_layout Plain Layout
The nuclear charge must not deviate from the nominal nuclear charge 
\begin_inset Formula $Z$
\end_inset

 of the element by more than 
\begin_inset Formula $\pm1$
\end_inset

.
 Since basis sets are element specific it might make a difference, whether
 one uses 
\begin_inset Formula $Z-\delta$
\end_inset

 or 
\begin_inset Formula $Z+\delta$
\end_inset

.
 The basis set is always chosen according to the nominal nuclear charge.
 However, basis parameters (and also other specific paramters) are interpolated
 between 
\begin_inset Formula $Z$
\end_inset

 and 
\begin_inset Formula $Z\pm\delta$
\end_inset

.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
\color none
=.mol_charge
\end_layout

\begin_layout Plain Layout

\series bold
Obsolete since version 10.00
\series default
, because input was moved to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 charges menu.
 On version update the data is transferred to =.in (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

).
\end_layout

\begin_layout Plain Layout
In molecule mode this defines the allover cluster/molecul charge.
 The file contains one real number (the charge) in the first line.
 A positive number means less electrons than neutral.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\family typewriter

\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
=.basis
\end_layout

\begin_layout Plain Layout
(obsolete since version 6.00) contains the basis definitions.
 This includes the definition, which orbitals enter the calculation (core/
 semi-core/ valence/ polarization) and the inital definition of the compression
 parameters (
\begin_inset Formula $x_{0}$
\end_inset

) of the confining potential.
 The file content may be manipulated using 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Plain Layout
In auto optimizing mode (option 
\family typewriter
BASIS_OPTIMIZATION
\family default
) the file is updated with the new value of 
\begin_inset Formula $x_{0}$
\end_inset

 while 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 is running.
 So, be aware if 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 is running and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is used meanwhile, that the file content may have changed on disk during
 the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 session.
 You will be promted to overwrite 
\family typewriter
\series bold
=.basis
\family default
\series default
\color none
 
\color inherit
on exit (
\family typewriter
quit/save
\family default
) in case that the content changed, while the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 session was active.
 Usually it is correct 
\series bold
not
\series default
 to overwrite the 
\family typewriter
\series bold
=.basis
\family default
\series default
\color none
 
\color inherit
content in such a situation.
 
\end_layout

\begin_layout Plain Layout
For all these files, read the help screens of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

!
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard

\family typewriter
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
=.densgrid
\end_layout

\begin_layout Plain Layout

\series bold
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!=.densgrid
\end_layout

\end_inset

Obsolete since version 9.00
\series default
, because input has been moved to a new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 
\family typewriter
sub-menu.
\end_layout

\begin_layout Plain Layout
To create real space density or potential plots create this file.
 It contains header informations and grid data.
 It may contain comments (line starting with '
\family typewriter
#
\family default
') everywhere.
 It may contain empty lines.
\end_layout

\begin_layout Plain Layout
Comments at the top of the file (before data lines) may contain control
 settings.
 All other lines contain real space vectors in cartesian coordinates.
 For each vector the density/potential is plotted into the file 
\family typewriter
+densgrid
\family default
.
\end_layout

\begin_layout Plain Layout
Header: 
\end_layout

\begin_layout Plain Layout

\series bold
Important:
\series default
 please 
\series bold
no
\series default
 tab-characters, only space! 
\begin_inset Newline newline
\end_inset

All header control data are optional.
 Below we give the complete list of possible controls and their options.
 Any combination and order of options is valid.
 Options must be separated by at least a single space.
 The colon after the control key-word (
\family typewriter
output
\family default
,
\family typewriter
data
\family default
,...) may be separated with spaces.
 Any of the control lines described in 1-3 may be omitted, which forces
 default behaviour.
\end_layout

\begin_layout Enumerate

\family typewriter
# output: comments emptylines emptylines_with_space stop
\family default

\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Labeling
\labelwidthstring emptylines with spaceaaaa

\family typewriter
comments
\family default
 output all lines starting with any space followed by '
\family typewriter
#
\family default
'.
 If '
\family typewriter
# output
\family default
' is the first line, it controls the output of all lines following, including
 itself.
\end_layout

\begin_layout Labeling
\labelwidthstring emptylines_with-space

\family typewriter
emptylines
\family default
 copy all empty lines of 
\family typewriter
=.densgrid
\family default
\color none
 
\color inherit
into
\color none
 
\family typewriter
\color inherit
+densgrid
\end_layout

\begin_layout Labeling
\labelwidthstring emptylines_with-space

\family typewriter
emptylines_with_space
\family default
 put a line with one single space into 
\family typewriter
+densgrid
\family default
 for every empty line of
\color none
 
\family typewriter
\color inherit
=.densgrid
\family default
 (some plotting programs need this to separate data sets)
\end_layout

\begin_layout Labeling
\labelwidthstring emptylines_with-space

\family typewriter
stop
\family default
 stop after plotting, please be aware that you need a converged calculation
 to get reasonable densities/potentials!
\end_layout

\begin_layout Plain Layout

\family typewriter
emptylines_with_space
\family default
 wins over 
\family typewriter
emptylines
\family default
, if both are specified!
\end_layout

\end_deeper
\begin_layout Enumerate

\family typewriter
# data : index point total spin spinup spindown
\family default

\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
index
\family default
 print index of grid point in first line
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
point
\family default
 print grid point
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
total
\family default
 print total density/potential
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
spin
\family default
 print spin density (i.e.
 
\begin_inset Formula $n^{\uparrow}-n^{\downarrow}$
\end_inset

)/xc-field 
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
spinup
\family default
 print majority density/potential
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
spindown
\family default
 print minority density/potential
\end_layout

\end_deeper
\begin_layout Enumerate

\family typewriter
# type : density potential
\family default

\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
density
\family default
 plot density data
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
potential
\family default
 plot total-potential data 
\end_layout

\end_deeper
\begin_layout Plain Layout
The last 
\family typewriter
type
\family default
 specified, will win.
 
\end_layout

\begin_layout Plain Layout
Plotting is done at the beginning of each iteration cycle after the potential
 is calculated.
 
\end_layout

\begin_layout Plain Layout
Default: 
\end_layout

\begin_layout Enumerate

\family typewriter
type:
\family default
 density
\end_layout

\begin_layout Enumerate

\family typewriter
output:
\family default
 no comments, no empty lines no stop
\end_layout

\begin_layout Enumerate

\family typewriter
data:
\family default
 point total spin spinup spindown
\end_layout

\begin_layout Plain Layout
The order of output data is fixed.
 So the 
\family typewriter
data
\family default
-options may be given in any order, but the output in 
\family typewriter
+densgrid
\family default
\color none
 
\color inherit
allways has the order: index point total spin spinup spindown.
 Of course, some of the fields may be absent, if omitted in '
\family typewriter
data: ...
\family default
' 
\end_layout

\begin_layout Plain Layout
Remark: If some grid point falls onto an atomic position, the onsite contributio
n of this atom is neglected, since relativistic densities diverge at the
 nucleus (
\begin_inset Formula $s^{1/2}$
\end_inset

 and 
\begin_inset Formula $p^{1/2}$
\end_inset

 orbitals diverge).
 Same holds for the potential (relativistic or not).
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
=.ldos 
\begin_inset CommandInset label
LatexCommand label
name "par:=.ldos"

\end_inset


\end_layout

\begin_layout Plain Layout

\series bold
Obsolete since version 4.01
\series default
, because input was moved to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 
\family typewriter
bandplot menu
\end_layout

\begin_layout Plain Layout
To create 
\begin_inset Formula $lm$
\end_inset

-resolved densities of states, create this file in the directory, where
 the calculation is done.
 If 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 finds this file the local orbital-resolved DOS is calculated.
\end_layout

\begin_layout Plain Layout
Format:
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
line
\begin_inset space ~
\end_inset

1: number of lines following
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
line
\begin_inset space ~
\end_inset

2,...: number of site, for which a resolved DOS should be created
\end_layout

\begin_layout Plain Layout
'sites' means all sites in the cell, not the Wyckoff positions! The definition
 of sites is found in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

-output section '
\family typewriter
UNIT CELL CREATION
\family default
', part '
\family typewriter
Atom sites
\family default
'.
\end_layout

\end_inset


\end_layout

\begin_layout Section
File class 2
\end_layout

\begin_layout Standard
The prefix '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset

' indicates the primary use as output from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 Nevertheless, the files are partially input files for subsequent runs or
 tests.
 (Examples: debug files like 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+basis}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+loi}
\end_layout

\end_inset


\color none
)
\begin_inset Newline newline
\end_inset


\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+dos.total}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+dos...
\end_layout

\end_inset

This file and all other DOS files (except the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+(i)ldos}
\end_layout

\end_inset


\color none
 
\color inherit
files) are created if the option 
\begin_inset Quotes eld
\end_inset


\family typewriter
CALC_DOS
\family default

\begin_inset Quotes erd
\end_inset

 is set or if 
\begin_inset Quotes eld
\end_inset


\family typewriter
Bandstructure plot
\family default

\begin_inset Quotes erd
\end_inset

 in the
\color none
 
\family typewriter
\color inherit
bandplot
\family default
\color none
 
\color inherit
menu is true unless the option 
\begin_inset Quotes eld
\end_inset

NO_DOS
\begin_inset Quotes erd
\end_inset

 is set.
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
In CPA calculations there is no 
\begin_inset Quotes eld
\end_inset


\family typewriter
bandstructure plot
\family default

\begin_inset Quotes eld
\end_inset

 option.
 Instead the Bloch spectral density may be calculated.
\end_layout

\end_inset

 It contains the total density of states.
\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+dos.total.l}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+dos...
\end_layout

\end_inset

contains the 
\begin_inset Formula $l$
\end_inset

-projection of the total density of states.
 E.g.
 the 
\begin_inset Formula $d$
\end_inset

-DOS is the sum of all 
\begin_inset Formula $d$
\end_inset

-orbital contributions of all atoms to the total DOS.
 See comments inside the files to see which angular momentum 
\begin_inset Formula $l$
\end_inset

 is contained in the file.
 The numbers in the file suffix are just counters.
\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+dos.sort}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+dos...
\end_layout

\end_inset

contains the sort projected DOS.
 This is the sum of all DOS contributions of all sites belonging to the
 same Wyckoff position (sort).
\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+dos.sort.nl}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+dos...
\end_layout

\end_inset

contains the sort and 
\begin_inset Formula $nl$
\end_inset

-projected DOS.
 This is the sum of all 
\begin_inset Formula $nl$
\end_inset

-DOS contributions of all sites belonging to the same Wyckoff position.
 See comments (lines starting with '
\family typewriter
#
\family default
') in the file.
\begin_inset Newline newline
\end_inset


\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+idos...}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
These are like the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+dos.}
\end_layout

\end_inset

-files but with the integrated DOS.
 Integrated DOS is only created when the option 
\family typewriter
Plot IDOS
\family default
 in the 
\family typewriter
bandplot
\family default
 menu is set.
\color none

\begin_inset Newline newline
\end_inset


\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+(i)ldos.site.nl}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+ldos.site.nl@+(i)ldos.site.nl
\end_layout

\end_inset

These files are created for all sites given in the 
\family typewriter
bandplot
\family default
 menu entry 
\family typewriter
'Local DOS sites'
\family default
 (this entry is a space separated list of site numbers) (see page 
\begin_inset CommandInset ref
LatexCommand pageref
reference "par:=.ldos"

\end_inset

 for older input versions) and contain the site and 
\begin_inset Formula $l$
\end_inset

,
\begin_inset Formula $m$
\end_inset

-resolved DOS.
 The file numbers 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{nl...}
\end_layout

\end_inset

 are running indices, the real 
\begin_inset Formula $nlm$
\end_inset

 numbers are written in comment lines ('
\family typewriter
#
\family default
') inside the files.
 In full relativistic mode also 
\begin_inset Formula $lj\mu$
\end_inset

 projected files get produced.
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
This file contains the inter-band part of the optical function 
\begin_inset Formula $\mathrm{Im}\varepsilon\left(\omega\right)$
\end_inset

 it is used for optics (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:foptics"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
optics
\end_layout

\end_inset

).
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+isoergcache}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+isoergcache
\backslash
_wan}
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+isoergcache...
\end_layout

\end_inset


\end_layout

\begin_layout Standard
These files contain the cached band energy (and band weights) from the iso
 surface stage run of the dHvA module.
 They serve as input for a speedup of a possible re-run of the iso surface
 stage.
 (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dHvA-Module"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
dHvA
\end_layout

\end_inset

).
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+iso
\backslash
_b...
\backslash
_p...
\backslash
_spin...}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
These files contain the iso surfaces for the dHvA module.
 They are produced by the iso surface stage of the dHvA module and serve
 as input for 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fdhva{}
\end_layout

\end_inset

.
 (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dHvA-Module"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
dHvA
\end_layout

\end_inset

).
 The numbers after 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{
\backslash
_b}
\end_layout

\end_inset

 denote the band index of the corresponding band, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{
\backslash
_p}
\end_layout

\end_inset

 denotes the number of the part of the sheet (if the sheet for this band
 index has disconnected parts) and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{
\backslash
_spin}
\end_layout

\end_inset

 denotes the spin.
 For full-relativistic calculations the spin suffix is missing, since spin
 is not a good quantum number in this case.
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+area
\backslash
_vs
\backslash
_angle
\backslash
_...}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+mass
\backslash
_vs
\backslash
_angle
\backslash
_...}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
These files are output of the dHvA stage (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fdhva{}
\end_layout

\end_inset

) of the dHvA module (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dHvA-Module"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
dHvA
\end_layout

\end_inset

).
 They contain curves of extremal areas in Tela vs.
 a continuous angle variable through the main field directions.
 The mass files contian the corresponding masses.
 They can be loaded using a prepared script file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{area
\backslash
_vs
\backslash
_angle.cmd}
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+coeff}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
If 
\family typewriter
coeff output
\family default
 is switched on in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 bandstructure submenu this file is created and contains the wave function
 coefficients 
\begin_inset Formula $C$
\end_inset

 of the reduced valence problem
\begin_inset Formula 
\[
HC=SCE
\]

\end_inset

This file is usually very large.
 It can however be used in conjuntion with 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family typewriter
-bw
\family default

\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

 to create hand tailored band weights.
\begin_inset Index idx
status open

\begin_layout Plain Layout
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Description
Attention: The full wave function 
\begin_inset Formula $\Psi=\Phi C$
\end_inset

 is constructed from this information (
\begin_inset Formula $C$
\end_inset

) 
\series bold
and
\series default
 from the core and valence orbitals 
\begin_inset Formula $\Phi_{c,v}$
\end_inset

 and core-valence overlap 
\begin_inset Formula $S_{cv}$
\end_inset

, which are not contained in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+coeff}
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+error}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Created (and updated), while 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 is running.
 It contains a summary of warnings and error messages.
 The update mechanism does not work on some platforms.
 Thus at the moment, it is best practice to check the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 output, since all messages are duplicated to standard output.
\end_layout

\begin_layout Standard
A lot of messages contain the number of the iteration step, where they occured.
 Normally, only the messages of the last iteration step (before convergence)
 are relevant.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+run}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
contains the hostname and the PID of the last run of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 If it is still running, this information may be used to kill the job.
\end_layout

\begin_layout Standard
Caution: Killing 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

, may cause loss of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset


\color none
 
\color inherit
file and therefore loss of the calculation result, in case that 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 is just writing the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

, when it is killed! (The same holds for 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basis}
\end_layout

\end_inset

.)
\color none
 
\end_layout

\begin_layout Standard

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+band...}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+bweights...}
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "par:+band,-+bweights..."

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout

\series medium
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
are created if the band-structure/band-weights plotting options have been
 set via 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 They contain the band-structure/band-weights.
 Use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset


\family typewriter
filename
\family default
 
\begin_inset Note Greyedout
status open

\begin_layout Plain Layout
(or before version 14 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 
\family typewriter
-bandplot
\family default

\begin_inset Foot
status collapsed

\begin_layout Plain Layout
This will use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\backslash
 
\end_layout

\end_inset

 to create a Postscript file.
\end_layout

\end_inset

)
\end_layout

\end_inset

 to produce the related pictures from them.
 Since version 14, a suffix is appended to +b...
 files (Table 
\begin_inset CommandInset ref
LatexCommand ref
reference "tab:Band-weights-files"

\end_inset

).
 Also since version 14, two band weight files are produced in full-relativistic
 mode, one with 
\begin_inset Formula $jl\mu$
\end_inset

-orbital projection and one with (approximate) 
\begin_inset Formula $lm\sigma$
\end_inset

-projection (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Adding-band-weights:"

\end_inset

).When 
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
unfolding
\end_layout

\end_inset

unfolding is active, both default and unfolded files will be created.
\end_layout

\begin_layout Standard
\begin_inset Float table
placement H
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="5" columns="3">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top" width="0pt">
<row>
<cell alignment="left" valignment="top" bottomline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
cases
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" bottomline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
not full-relativistic
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
full-relativistic
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
default
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="1">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="2">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top" width="0pt">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lj\mu$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lm\sigma$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweightslms}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" topline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.kp}
\end_layout

\end_inset

 meshes (Fermi
\begin_inset space ~
\end_inset

surface)
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="1">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="2">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top" width="0pt">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lj\mu$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lm\sigma$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweightslms
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" topline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
unfolding
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="1">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_unfold}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="5" columns="2">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top" width="0pt">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lj\mu$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_unfold}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lm\sigma$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweightslms}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweightslms
\backslash
_unfold}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" topline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.kp}
\end_layout

\end_inset

 and unfolding
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" topline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="1">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_kp
\backslash
_unfold}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Tabular
<lyxtabular version="3" rows="5" columns="2">
<features tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top" width="0pt">
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+band
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lj\mu$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweights
\backslash
_kp
\backslash
_unfold}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $lm\sigma$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweightslms
\backslash
_kp}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{+bweightslms
\backslash
_kp
\backslash
_unfold}
\end_layout

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "tab:Band-weights-files"

\end_inset

Band weights files.
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
If the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.bwdef}
\end_layout

\end_inset

 
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset

mechanism (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Molecular/individual-band-weight"

\end_inset

) is used the resulting weights file is named by the user.
\end_layout

\begin_layout Standard
It is always a good option to check which files got created after a run
 (
\family typewriter
ls -ltr
\family default
).
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+points}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Created in the initialization phase at the beginning of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 run.
 It contains the special symmetry points used for the band structure creation.
 It is used by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\backslash
 
\end_layout

\end_inset

 
\begin_inset Note Greyedout
status collapsed

\begin_layout Plain Layout
(old: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\end_layout

\end_inset

)
\end_layout

\end_inset

.
\begin_inset Newline newline
\end_inset


\end_layout

\begin_layout Standard
\noindent

\color none
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+symmetry}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Created by the symmetry module of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 It contains information about the crystal symmetry.
\begin_inset Newline newline
\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fcor.sort.spin}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+fcor...
\end_layout

\end_inset

These files are created, if option 
\family typewriter
PLOT_BASIS
\family default
 is switched on.
 They contain the radial part of the core orbitals.
\begin_inset Newline newline
\end_inset


\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fval.sort.spin}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+fval...
\end_layout

\end_inset

These files are created, if option 
\family typewriter
PLOT_BASIS
\family default
 is switched on.
 They contain the radial part of the valence orbitals.
 Here valence orbitals include all non-core orbitals.
\begin_inset Newline newline
\end_inset


\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fkval.sort.spin}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fkcor.sort.spin}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+fkval...
\end_layout

\end_inset


\series medium
The kinetic core and valence functions.
 This is supplied mainly for debugging purposes.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+atpot.sort.ivat}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+atpot...
\end_layout

\end_inset

(
\series bold
New since version 7.00
\series default
) Created if option 
\family typewriter
PLOT_REALFUNC
\family default
 is switched on.
 Contains the effective potential, used in the Hamiltonian of the radial
 atom like equation for the calculation of the basis orbitals
\begin_inset Formula 
\[
V=\frac{l\left(l+1\right)}{2r^{2}}+\left\langle V\right\rangle _{\mathrm{spherical}}
\]

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Formula $\left\langle V\right\rangle _{\mathrm{spherical}}$
\end_inset

 is a spherical potential defined by the basis parameters.
 If two basis orbitals have the same parameters, they belong to the same
 class and have the same atomic potential.
 The index 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{ivat...}
\end_layout

\end_inset

 labels the different classes.
 These files are supplied for debugging purpose.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+dens.site.spin}
\end_layout

\end_inset


\color black
,
\color none
 
\color inherit

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+har.site.spin}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+dens...
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+har...
\end_layout

\end_inset

Created if option 
\family typewriter
PLOT_REALFUNC
\family default
 is switched on.
 All these files contain the angular momentum components.
 They contain
\end_layout

\begin_layout Itemize
The density contributions of site 'site'.
\begin_inset Newline newline
\end_inset

The 
\begin_inset Formula $L=0$
\end_inset

 part is multiplied with 
\begin_inset Formula $\sqrt{4\pi}r^{2}$
\end_inset

.
 So, it integrates to the electron number belonging to the respective site.
\end_layout

\begin_layout Itemize
The local multipole-neutral Hartree potential contributions of site 'site'.
\end_layout

\begin_layout Standard
Be aware, that the local contributions have no physical meaning, only the
 sum of all has one.
 These files are supplied for debugging purpose.
\begin_inset Newline newline
\end_inset


\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fedit}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+fedithelp}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+fedit...
\end_layout

\end_inset

Communication files between the executables 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

/ 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
bandplot
\end_layout

\end_inset

/ 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dirac{}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 These files are created on every run of the executables.
 In the initialization sequence of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 run, they are deleted and the appropriate executable is called, to recreate
 them.
 In this way it is assured, that 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 allways reads the correct information.
 
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
This file contains the main axis and energies of the plasmon tensor.
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
optics
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Plain Layout

\family typewriter
\series bold
+grid_dens.***
\end_layout

\begin_layout Plain Layout
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+grid...
\end_layout

\end_inset


\series bold
Obsolete since version 18.

\series default
 Instead see page 
\begin_inset CommandInset ref
LatexCommand pageref
reference "par:grid_dens"

\end_inset

.These files are created by the grid-output module if the open-dx option
 is set, which is now off by default.
 See 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 help in the grid-output sub-menu.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+voronoi
\end_layout

\begin_layout Plain Layout
(
\series bold
Obsolete since version 6.00
\series default
) Created in the initialization phase at the beginning of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 run.
 Contains the voronoi cell geometry.
\end_layout

\begin_layout Plain Layout
If '
\family typewriter
build voronoi
\family default
' is true, 
\family typewriter
\series bold
+voronoi
\family default
\series default
\color none
 
\color inherit
is created and used.
 If '
\family typewriter
build voronoi
\family default
' is false, one may specify '
\family typewriter
voronoi file
\family default
' as an alternative file to read from.
 This serves for cell merging.
 However, cell merging is not expected to be needed in versions later than
\color none
 
\family typewriter
\color inherit
3.00
\family default
.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+symanalysis
\end_layout

\begin_layout Plain Layout
(
\series bold
Discontinued since version 6.00
\series default
) Created by the symmetry module of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 It contains information about the crystal symmetry induced conditions for
 the (non relativistic) matrix elements of the onsite blocks of the density-matr
ix/Hamiltonian/overlap-matrix.
 The diagonal elements give the conditions for the site and angular momentum
 resolved DOS.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+fdval.sort.spin
\end_layout

\begin_layout Plain Layout
(
\series bold
Dicontinued since version 6.00
\series default
) These files are created, if option 
\family typewriter
PLOT_\SpecialChar softhyphen
BASIS
\family default
 is switched on.
 They contain the radial part of the derivative of the valence states with
 respect to the prefactor (
\begin_inset Formula $\lambda$
\end_inset

) of the confining potential 
\begin_inset Formula 
\[
V^{\mathrm{cf}}=\lambda\left(\left(\frac{r_{\mathrm{NN}}}{2}\right)^{\frac{3}{2}}\right)^{-4}r^{4}
\]

\end_inset


\begin_inset Formula 
\[
\lambda=x_{0}^{-4}
\]

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+atcor.sort.spin, +atval.sort.spin
\end_layout

\begin_layout Plain Layout
(
\series bold
Dicontinued since version 6.00
\series default
) Created if option 
\family typewriter
PLOT_REALFUNC
\family default
 is switched on.
 Contains the effective potential, used in the Hamiltonian of the radial
 atom like equation for the calculation of the basis orbitals
\begin_inset Formula 
\[
V=\frac{l\left(l+1\right)}{2r^{2}}+\left\langle \left\langle V^{\mathrm{cryst.}}\right\rangle _{\mathrm{spherical}}\right\rangle _{\textrm{smoothed}}
\]

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Formula $\left\langle V^{\mathrm{cryst.}}\right\rangle _{\mathrm{spherical}}$
\end_inset

 is the spherical average of the crystal potential around the considered
 site.
 The potential actually used (and contained in the files) is a smoothed
 version of 
\begin_inset Formula $V$
\end_inset

!
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+dirsh
\end_layout

\begin_layout Plain Layout
(
\series bold
Obsolete since version 6.00
\series default
) Created, if shape test is performed.
 It contains the shape function along the lines specified in the shape sub
 menu of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+unity
\end_layout

\begin_layout Plain Layout
(
\series bold
Obsolete since version 6.00
\series default
) Created, if shape test is performed.
 It contains the sum of all shape functions minus 1 along the lines specified
 in the shape sub menu of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Plain Layout
It should contain zeros, at least near the origin.
 (For larger distances the summation of all shape functions may be incomplete.)
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard

\series bold
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
+densgrid
\end_layout

\begin_layout Plain Layout
See 
\family typewriter
=.densgrid
\family default
\series bold

\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!=.densgrid
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Section
File class 3
\end_layout

\begin_layout Standard
These files have no prefix.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{grid
\backslash
_...}
\end_layout

\end_inset

 
\end_layout

\begin_layout Standard
\begin_inset CommandInset label
LatexCommand label
name "par:grid_dens"

\end_inset

These are the output files for gridded data, which can be loaded into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 like this:
\end_layout

\begin_layout LyX-Code
xfplo =.in grid_dens.001
\end_layout

\begin_layout Standard
For more details read the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 help screen in Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:WFGridplot"

\end_inset

.
\end_layout

\begin_layout Paragraph
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{wfdata...}
\end_layout

\end_inset

 
\end_layout

\begin_layout Standard
\begin_inset CommandInset label
LatexCommand label
name "par:wfdata"

\end_inset

These are the output files for the real space representations of the Wannier
 functions , which can be loaded into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 like this:
\end_layout

\begin_layout LyX-Code
xfplo =.in wfdata001
\end_layout

\begin_layout Standard
Or if you used the 
\begin_inset Quotes eld
\end_inset


\family typewriter
use data directories
\family default

\begin_inset Quotes erd
\end_inset

 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 option:
\end_layout

\begin_layout LyX-Code
xfplo =.in +wfdata/wfdata001
\end_layout

\begin_layout Standard
For more details read the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 help screen in Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:WFGridplot"

\end_inset

.
\end_layout

\begin_layout Paragraph
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Paragraph
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{dmatedit.ini}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit{}
\end_layout

\end_inset

 saves the local axes and stuff in this file.
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dmatedit"

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{area
\backslash
_vs
\backslash
_angle.cmd}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
This file is created by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fdhva{}
\end_layout

\end_inset

 and can be loaded with the help of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

.
 This produces a picture of the dHvA spectrum belonging to the iso surfaces
 treated in the latest 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fdhva{}
\end_layout

\end_inset

 run.
\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Plain Layout

\family typewriter
\series bold
grid_***.[net|general|cfg]
\end_layout

\begin_layout Plain Layout
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!grid_...[net/general/cfg]
\end_layout

\end_inset


\series bold
Obsolete since fplo18.

\series default
 Instead see page 
\begin_inset CommandInset ref
LatexCommand pageref
reference "par:grid_dens"

\end_inset

.
 If the opend-dx option in the fedit grid-output submenu is set they are
 still created.
 These files can be created by the grid-output module.
 They define the gridded data structure and an 
\family typewriter
opendx
\family default
 program to display it in opendx.
 This is explained in the grid sub-menu.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
bravais.ps
\family default
, 
\family typewriter
primitive.ps
\end_layout

\begin_layout Plain Layout
Created in the initial part of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 run, before the density is read.
 Contains a postscript picture of the bravais/primitive cell.
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\noindent
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Greyedout
status collapsed

\begin_layout Paragraph

\family typewriter
vcell{site}.ps
\end_layout

\begin_layout Plain Layout
(
\series bold
Obsolete since version 6.00
\series default
) Created in the initial part of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 run, before the density is read.
 Contains a postscript picture of the voronoi cell of site 'site'.
\end_layout

\end_inset


\end_layout

\begin_layout Section
Directories
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 creates/uses a subdirectory 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+tmp}
\end_layout

\end_inset

 in the directory where it was called, to perform input file updates.
 This directory may be deleted after use of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 (or at the end of the calculations) In newer verions 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 tries to delete it itself.
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
Sombody will argue that we should use the systems 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{tmp}
\end_layout

\end_inset

 directory.
 May be.
 But our way of doing it is independend of the system settings.
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
The dHvA module (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dHvA-Module"

\end_inset

)
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
dHvA
\end_layout

\end_inset

 uses the subdirectory 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{dHvAdata}
\end_layout

\end_inset

 to store auxillary information.
\end_layout

\begin_layout Standard
\begin_inset CommandInset line
LatexCommand rule
offset "0.5ex"
width "100line%"
height "1pt"

\end_inset


\end_layout

\begin_layout Standard
The new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 option use data directories will put many of the output data into separate
 directories for a tidier organization.
 
\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
promotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset include
LatexCommand input
filename "basis.lyx"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
demotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Chapter
Algorithms
\begin_inset CommandInset label
LatexCommand label
name "chap:Algorithms"

\end_inset


\end_layout

\begin_layout Section
SCF 
\begin_inset Formula $k$
\end_inset

-mesh 
\begin_inset CommandInset label
LatexCommand label
name "sec:SCF-k-mesh"

\end_inset


\end_layout

\begin_layout Standard
Traditionally, the 
\begin_inset Formula $k$
\end_inset

-integration grid is obtained by subdividing the primitive cell into micro
 cells (primitive cell algorithm: PCA).
 The resulting grid-points are reduced with respect to symmetry to reduce
 the number of 
\begin_inset Formula $k$
\end_inset

-points as much as possible.
 This has the side effect that in centered lattices one cannot chose different
 subdivisions in directions of different length.
 (Anyhow, the primitive vectors have equal length in centering directions.)
\end_layout

\begin_layout Standard
To remedy this, a new scheme, the conventional cell algorithm (CCA), has
 been implemented.
 It takes the conventional reciprocal cell and subdivides it in all three
 directions individually (if symmetry allows it).
 So, for instance in body centered tetragonal lattices 
\begin_inset Formula $N_{c}\ne N_{a}$
\end_inset

 but 
\begin_inset Formula $N_{a}=N_{b}$
\end_inset

 can be chosen.
 In body centered orthorhombic lattices all subdivisions can be different!
 In order to be able to get a number of points in the BZ as small as possible
 (reduction by primitive translations) the subdivisions are internally multiplie
d by integer factors depending on the centering: 2 for body- and face-centered
 and for the centering plane of base-centered and 3 for all directions of
 rhombohedral lattices.
 This also means that a subdivision of 
\begin_inset Formula $1$
\end_inset

 will result in a minimum of 
\begin_inset Formula $2$
\end_inset

 or 
\begin_inset Formula $3$
\end_inset

 subdivisions of the conventional cell, which after back-folding into the
 primitive cell (BZ) gives a smaller number of points, of course.
 These multipliers lead to the effect that an input of say 12 12 12 results
 a in larger number of points in the BZ than in PCA.
 For non-centered lattices both algorithms are identical.
\end_layout

\begin_layout Standard
The algorithm is chosen in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 main menu under hotkey M (
\family typewriter
BZ subdiv (M)ethod
\family default
).
\end_layout

\begin_layout Standard
In this context an automatic subdivision was also implemented in version
 19.00.
 The input 
\family typewriter
k-mesh subdivision
\family default
 in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 main menu can have the following meaning now:
\end_layout

\begin_layout Itemize
three numbers>1, e.g.
 
\family typewriter
12 7 5
\family default
 define the individual subdivisions of the primitive cell (PCA) or of the
 conventional cell BEFORE centering multipliers are applied (CCA).
\end_layout

\begin_layout Itemize
A subdivision of 1 at any position fixes this subdivision to 
\begin_inset Formula $1$
\end_inset

 (effectively 
\begin_inset Formula $1$
\end_inset

, 
\begin_inset Formula $2$
\end_inset

 or 
\begin_inset Formula $3$
\end_inset

 in CCA, depending on the centering), even if auto subdivision is applied
 to other directions.
 This is ment to signal to the program that there is no dispersion in this
 direction (momentarily this is used by some parts of the Wannier function
 module).
\end_layout

\begin_layout Itemize
A subdivision of 0 indicates auto subdivision:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Itemize
All subdivisions of all directions, which are not 
\begin_inset Formula $>1$
\end_inset

, will be multiplied to obtain the total number of points 
\begin_inset Formula $N_{\mathrm{BZ}}$
\end_inset

 in the BZ.
\end_layout

\begin_layout Itemize
The directions which are not fixed (subdivision
\begin_inset Formula $\ne1)$
\end_inset

 will be subdivided such that maximal isotropy of the resulting grid in
 these directions is achieved and that the resulting number of points in
 the BZ is approximately 
\begin_inset Formula $N_{\mathrm{BZ}}$
\end_inset

 .
 So, if some directions are fixed the grid in not isotropic in these fixed
 directions compared to the others.
\end_layout

\begin_layout Itemize
Isotropy is followed over achieving 
\begin_inset Formula $N_{\mathrm{BZ}}$
\end_inset

, which means there could be other resulting subdivisions which get closer
 to 
\begin_inset Formula $N_{\mathrm{BZ}}$
\end_inset

 but are less isotropic.
 Consequently, the actual number of points 
\begin_inset Formula $N_{\mathrm{BZ}}$
\end_inset

 must be inquired from the output file: search for 
\begin_inset Quotes eld
\end_inset


\family typewriter
irreducible k-points
\family default

\begin_inset Quotes erd
\end_inset

 to get something like
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code

\size footnotesize
BZMESH:    84 irreducible k-points from   2197 ( 13 13 13 )
\end_layout

\begin_layout Standard
for the PCA and
\end_layout

\begin_layout LyX-Code

\size footnotesize
BZMESH: 85 irreducible k-points from 2048 ( 16 16 16 ) / 2 from input (
 8 8 8 )
\size default
 
\end_layout

\begin_layout Standard
for the CCA.
 The meaning is this: 
\end_layout

\begin_layout Itemize
there are 85 irreducible points (reduced by symmetry and primitive translations)
\end_layout

\begin_layout Itemize
and 2048 points in the smallest primitive cell (or BZ) obtained from the
 input subdivisions 
\family typewriter
8 8 8
\family default
,
\end_layout

\begin_layout Itemize
which because of centering (fcc) get multiplied by 2 in each direction (hence
 the subdivisions 
\family typewriter
16 16 16
\family default
 of the conventional cell)
\end_layout

\begin_layout Itemize
which leads to 
\begin_inset Formula $\frac{1}{2}16^{3}=2048$
\end_inset

 points in the BZ, since the primitive reciprocal lattice is bcc which has
 halve as many points as the conventional reciprocal cell (
\begin_inset Formula $\to$
\end_inset

 divide by 2).
\end_layout

\end_deeper
\begin_layout Itemize
Examples:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Itemize

\family typewriter
1 1 1
\family default
: triggers 
\begin_inset Formula $\Gamma$
\end_inset

-point mode (temperature broadening, as in molecule mode)
\end_layout

\begin_layout Itemize

\family typewriter
0 1 0
\family default
 or 
\family typewriter
0 0 0
\family default
 or any combination of ones and at least one zero: the actual 1 1 1 subdivision
 using the tetrahedron or Methfessel-Paxton method.
\end_layout

\begin_layout Itemize

\family typewriter
2000 0 0
\family default
: auto subdivide all directions to get approximately 2000 points
\end_layout

\begin_layout Itemize

\family typewriter
200 10 0
\family default
: same (
\begin_inset Formula $N_{\mathrm{BZ}}=\prod_{i\mid N_{i}\ne0}N_{i}$
\end_inset

)
\end_layout

\begin_layout Itemize

\family typewriter
1 500 0
\family default
 or 
\family typewriter
1 0 500
\family default
: auto subdivide the 
\begin_inset Formula $b$
\end_inset

-and 
\begin_inset Formula $c$
\end_inset

-direction to get a total of 500, which in CCA can mean 2 or 3 subdivisions
 in the conventional 
\begin_inset Formula $a$
\end_inset

-direction (see above).
\end_layout

\begin_layout Itemize

\family typewriter
12 6 1
\family default
 or 
\family typewriter
1 400 1
\family default
: subdivide as is and indicate lack of dispersion in the directions with
 subdivision=1.
\end_layout

\end_deeper
\end_deeper
\begin_layout Section
LSDA+U
\end_layout

\begin_layout Standard
The new basis since version 7 sometimes requires the gross population projector,
 since the new basis funcions are more extended than the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

<5 basis functions.
 Due to historical reasons the default is still orthogonal projection (net
 population).
 Please consider the gross projection, especially if your calculations do
 converge badly, especially for small volumes and cases of considerable
 ligand hybridization.
 Check the population analysis for overly large net occupations (much larger
 than gross).
 This might be a hint to use the gross-projector.
\end_layout

\begin_layout Standard
Now, full relativistic LSDA+U is implemented.
 Note, that this is less stable than non-full-relativistic LSDA+U.
 Main reasons are 
\end_layout

\begin_layout Itemize
bands now carry non-integer spin weight, which allows reshuffling between
 spin occupations depending on tiny band shifts at the Fermi level
\end_layout

\begin_layout Itemize
symmetry is lower 
\begin_inset Formula $\to$
\end_inset

 more non-zero occupation number matrix elements
\end_layout

\begin_layout Itemize
at the same time now orbital momentum is a meaningfull shell property, which
 increases the number of solutions, between which to fluctuate.
 Furthermore, it seems to converge slower than the spin moment and total
 occupation.
\end_layout

\begin_layout Standard
In order to see the proper orbital momenta we have to project onto the spin
 quantization axis, since otherwise we can not compare 
\begin_inset Formula $S_{z}$
\end_inset

 which is in the field coordinate system and 
\begin_inset Formula $L_{z}$
\end_inset

, which would be in the global coordinate system.
 This means that when using 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit{}
\end_layout

\end_inset

 you have to go into the proper system (axis dialog) to manipulate the orbital
 moment.
\end_layout

\begin_layout Standard
Note, that in non-spin polarized full relativistic LSDA+U time reversal
 symmetry is enforced.
\end_layout

\begin_layout Section
Total energy
\begin_inset CommandInset label
LatexCommand label
name "sec:Total-energy"

\end_inset


\end_layout

\begin_layout Standard
The total energy in the output (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:grepfplo"
plural "false"
caps "false"
noprefix "false"

\end_inset

 and an actual output file: search for 
\family typewriter
EE
\family default
) is the usual density functional zero temperature energy.
 In Broadening schemes the resulting energy is not force consistent (Weinert
 Davenport 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

https://doi.org/10.1103/PhysRevB.45.13709
\end_layout

\end_inset

 and 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

https://doi.org/10.1103/PhysRevB.49.13975
\end_layout

\end_inset

) and an entropy term can be defined and added, which gives the electronic
 free energy 
\begin_inset Formula $F=E^{\mathrm{tot}}-TS$
\end_inset

, which is force consistent.
 Alternatively, an approximate correction can be added to the total energy
 to obtain 
\begin_inset Formula $\frac{F+E}{2}\approx E^{\mathrm{tot}}\left(T=0\right)$
\end_inset

 (see 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

https://doi.org/10.1103/PhysRevB.58.13459
\end_layout

\end_inset

 and therein).
 This does not give corrected forces (whose correction are not implemented).
 
\end_layout

\begin_layout Standard
for historical reasons, in a molecule and 
\begin_inset Formula $\Gamma$
\end_inset

-point calculation the output under search string 
\family typewriter
EE
\family default
 is the free energy while for all other BZ integration schemes it is the
 total energy, while the free energy and the corrected one are printed separatel
y.
 All can be grepped using 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo{}
\end_layout

\end_inset

 (Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:grepfplo"
plural "false"
caps "false"
noprefix "false"

\end_inset

)
\begin_inset ERT
status open

\begin_layout Plain Layout

%
\backslash
hyperref[sec:grepfplo]{
\backslash
grepfplo{}}
\end_layout

\end_inset

.
\end_layout

\begin_layout Section
Hamilton matrix elements (three-center integrals)
\begin_inset CommandInset label
LatexCommand label
name "sec:Hamilton-matrix-elements"

\end_inset


\end_layout

\begin_layout Standard
In order to calculate the Hamiltonian matrix elements integrals 
\begin_inset Formula $I=\left\langle \Phi_{\boldsymbol{R}^{\prime}\boldsymbol{s}^{\prime}}\mid V\mid\Phi_{\boldsymbol{R}\boldsymbol{s}}\right\rangle $
\end_inset

 of two orbitals with the crystal potential need to be evaluated.
 In the old times these contained terms which were named three-center-integrals
 (THCI).
 This differentiation is no longer appropriate, since the technical solution
 to the integration problem does not separate into 
\begin_inset Formula $n$
\end_inset

-center terms, however for historical reasons the name is still used .The
 way these integrals are implemented requires shape functions (from a partition
 of unity) at each site 
\begin_inset Formula $\boldsymbol{R}+\boldsymbol{s}$
\end_inset

 in the lattice, which decompose each single integral into contributions
 from all sites in the lattice.
 This results in a large number of new integrals, centered at sites and
 restricted to the compact support of the shape functions around these sites.
 These are essentially single-site integrals.
 To evaluate them a numerical mesh is introduced which consists of a radial
 and an angular mesh.
 The angular mesh is chosen from a set of predefined Lebedev-type meshes
 of various sizes (not exactly Lebedev, since we determined them ourselves,
 including a set of hexagonal meshes, which are slightly less effective
 but have the correct symmetry!).
 The size of the mesh determines how many spherical harmonics are integrated
 exactly, or more practically, the larger the mesh size the more accurate
 the angular integral.
 Now, it seems reasonable to chose smaller meshes for radial mesh points
 with smaller radius.
 This is implemented such that depending on a fixed radius criterion the
 angular meshes for each radial point are picked from the set of meshes
 having sizes between 
\begin_inset Formula $\min_{\mathrm{angmesh}}$
\end_inset

 and 
\begin_inset Formula $\max_{\mathrm{angmesh}}$
\end_inset

, smaller sizes for smaller radii and larger sizes for larger radii.
 This means that there are jumps in the integration accuracy at certain
 radial mesh points.
 As long as the compact support radii do not change, i.e.
\begin_inset space ~
\end_inset

as long a the lattice parameters are not varied, these jumps merely enter
 the all-over integration accuracy.
 But, if the radii change, jumps in angular mesh size can from one radial
 mesh point to the next, which leads to different numerical integration
 errors depending on the lattice parameters, which in turn produces discontinuit
ies in the resulting energy curves with respect to lattice parameters/volume.
\end_layout

\begin_layout Standard
Now, in all our tests this turned out to produced numerical noise far smaller
 than the physically important energy differences.
 Only, in 2021 did we learn that there might be cases where this matters.
 For this reason the choice of the THCI-integration mesh was made adjustable
 in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 
\family typewriter
Numerics
\family default
 submenu (hotkeys 
\family typewriter
N1\SpecialChar ldots
N4
\family default
).
\end_layout

\begin_layout Section
XC-functionals
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 implements a limited number of exchange and correlation (xc) functionals.
 Some need explaining,
\end_layout

\begin_layout Standard
The xc-functional/potential is selected in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 main menu under hotkey V ( 
\family typewriter
(V)xc-version
\family default
 ).
 For some xc-potentials certain parameters can be set in in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 submenu 
\family typewriter
(X)C options
\family default
.
\end_layout

\begin_layout Subsection
Becke-Johnson (BJ06) and modified Becke-Johnson (mBJ)
\begin_inset CommandInset label
LatexCommand label
name "subsec:Becke-Johnson-(BJ06)-and"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
mBJ
\end_layout

\end_inset


\end_layout

\begin_layout Standard
The BJ06/mBJ potentials are implemented in several modifications mentioned
 in the literature:
\end_layout

\begin_layout Description
BJ06 original Becke Johnson 06 
\begin_inset CommandInset citation
LatexCommand cite
key "BJ06,Tra07"
literal "false"

\end_inset

 
\end_layout

\begin_layout Description
BJ06LDAc original Becke Johnson 06 + Perdew-Wang-92 correlation 
\begin_inset CommandInset citation
LatexCommand citep
key "BJ06,Tra07,PerdewWang92"
literal "false"

\end_inset


\end_layout

\begin_layout Description
mBJ modified Becke Johnson (parameter 
\begin_inset Formula $c=-0.012+1.023\sqrt{g}$
\end_inset

) 
\begin_inset CommandInset citation
LatexCommand cite
key "Tran09"
literal "true"

\end_inset


\end_layout

\begin_layout Description
mBJLDAc modified Becke Johnson + Perdew-Wang-92 correlation (parameter 
\begin_inset Formula $c=-0.012+1.023\sqrt{g}$
\end_inset

) 
\begin_inset CommandInset citation
LatexCommand citep
key "Tran09,PerdewWang92"
literal "false"

\end_inset

 
\end_layout

\begin_layout Description
mBJlinLDAc modified Becke Johnson + Perdew-Wang-92 correlation version "All"
 (P-present) (parameter 
\begin_inset Formula $c=0.488+0.500g$
\end_inset

) 
\begin_inset CommandInset citation
LatexCommand citep
key "Koll12,PerdewWang92"
literal "false"

\end_inset


\end_layout

\begin_layout Description
mBJsemcoLDAc modified Becke Johnson + Perdew-Wang-92 correlation version
 "Semi Conductor" (P-semiconductor) (parameter 
\begin_inset Formula $c=0.267+0.656g$
\end_inset

) 
\begin_inset CommandInset citation
LatexCommand citep
key "Koll12,PerdewWang92"
literal "false"

\end_inset


\end_layout

\begin_layout Standard
where 
\begin_inset Formula 
\[
g=\frac{1}{V_{\mathrm{cell}}}\int_{V_{\mathrm{cell}}}\frac{1}{2}\sum_{\sigma}\frac{\left|\nabla\rho_{\sigma}\right|}{\rho_{\sigma}}d^{3}r
\]

\end_inset


\begin_inset Formula 
\[
c_{\mathrm{mBJ}}=A+Bg^{e}
\]

\end_inset

For the users convenience 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

 can be set fixed in the xc-submenu of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

.
 Both 
\begin_inset Formula $g$
\end_inset

 and 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

 can be grep-ed from the output with 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo{}
\end_layout

\end_inset

 (Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:grepfplo"
plural "false"
caps "false"
noprefix "false"

\end_inset

)
\end_layout

\begin_layout Standard
Note, that all those xc-potentials are not derived from a functional and
 hence do not provide a total energy.
\end_layout

\begin_layout Standard
For stability (and conceptual) reasons we used slight technical variations
 as compared to the officially documented WIEN implementation, which might
 lead to small differences in the results.
 Another source of differences is the basis set.
 It turns out that the gap is not always best described by the default 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 basis.
 In such cases an extended basis (Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "chap:Basis"
plural "false"
caps "false"
noprefix "false"

\end_inset

) was used to obtain better results.
 Following the published results, we performed comparisons between WIEN
 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 results for various compounds, which are shown in Figs.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "fig:Gap-FPLOvsexp"
plural "false"
caps "false"
noprefix "false"

\end_inset

,
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:Gap-FPLO-WIENvsexp"
plural "false"
caps "false"
noprefix "false"

\end_inset

,
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:Gap-FPLOvsexp-threeP"
plural "false"
caps "false"
noprefix "false"

\end_inset

.
 (Note, that the occasional compound might be missing in either the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 or WIEN data).
 We get an all-over good agreement with WIEN when comparing the scatter
 with respect to experiment.
 However the scatter plots for 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

-exp and WIEN-exp differ for certain compounds.
 These deviations lay on average within the accuracy of the xc-potential
 as indicated by the WIEN-exp scatter plot.
\end_layout

\begin_layout Standard
\begin_inset Float figure
wide false
sideways false
status collapsed

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pic/FPLOvsexp_def.png
	lyxscale 10
	width 50col%

\end_inset


\begin_inset Graphics
	filename pic/FPLOvsexp_DT+f.png
	lyxscale 10
	width 50col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:Gap-FPLOvsexp"

\end_inset

Gap error versus experimental gap: upper left: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 default basis, upper right: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 extension level 2 and compulsory 
\begin_inset Formula $f$
\end_inset

- and 
\begin_inset Formula $d$
\end_inset

-orbitals, lower panels: WIEN 
\begin_inset CommandInset citation
LatexCommand citep
key "Koll12"
literal "false"

\end_inset

.
\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout

\end_layout

\end_inset


\begin_inset Float figure
wide false
sideways false
status collapsed

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pic/FPLOvsWIEN.png
	lyxscale 10
	width 50col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:Gap-FPLO-WIENvsexp"

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

-WIEN gap difference as a function of the experimental gap: upper: default
 basis, lower: basis with extension level 2 and compulsory 
\begin_inset Formula $f$
\end_inset

- and 
\begin_inset Formula $d$
\end_inset

-orbitals.
 WIEN from 
\begin_inset CommandInset citation
LatexCommand citep
key "Koll12"
literal "false"

\end_inset

.
\end_layout

\end_inset


\end_layout

\end_inset


\begin_inset Float figure
wide false
sideways false
status collapsed

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pic/FPLOvsexp_P_def.png
	lyxscale 10
	width 50col%

\end_inset


\begin_inset Graphics
	filename pic/FPLOvsexp_P_DT+f.png
	lyxscale 10
	width 50col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:Gap-FPLOvsexp-threeP"

\end_inset

Comparison of the Gap error versus experimental gap for three mBJ flavors
 for smaller gap compounds : upper left: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 default basis, upper right: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 extension level 2 and compulsory 
\begin_inset Formula $f$
\end_inset

- and 
\begin_inset Formula $d$
\end_inset

-orbitals, lower panels: WIEN 
\begin_inset CommandInset citation
LatexCommand citep
key "Koll12"
literal "false"

\end_inset

.
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
An example of mBJ calculations can be found in 
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

 (mBJ XC-potential).
\end_layout

\begin_layout Standard
A notable difference between WIEN and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 is the definition of the kinetic energy density 
\begin_inset Formula $\tau_{\sigma}$
\end_inset

.
 In WIEN it is derived from the band energies and the effective potential,
 while in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 it can be calculated directly from the application of the kinetic operator
 on the basis functions.
 The latter has the advantage that it straight forwardly generalizes to
 scalar-/full-relativistic modes and that it fits better into the general
 program flow of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

.
 In particular it improves iteration stability.
\end_layout

\begin_layout Standard
It has to be mentioned that BJ06 is a local potential, which tries to mimic
 the effect of a non-local xc-potential.
 This leads to a strong sensitivity of the xc-potential on the actual band
 occupation.
 Slightest re-occupations between the valence and conduction bands lead
 to remarkably large changes in the potential in the interstitial region,
 which in turn acts back on these occupations.
 This gives an inherently unstable situation, which shows in the bad SCF-iterati
on behaviour of this xc-potential.
 Additionally, for an isolated atom (or molecule) the asymptote of this
 xc-potential is formally 
\begin_inset Formula $c_{0}+\frac{c_{1}}{r}$
\end_inset

 but is in practice determined by the ratio 
\begin_inset Formula $\tau$
\end_inset

 and 
\begin_inset Formula $\rho$
\end_inset

 which both become very small at some radius, after which they are no longer
 numerically reliable.
 The resulting large errors in the asymptotics then reflect back on the
 self consistency.
 For this reason we established a smooth cross-over between the numerical
 potential for smaller radii and an analytic form of the asymptotic tail
 for the atom calculations (which underlie every 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

calculation for the determination of the basis.) 
\end_layout

\begin_layout Standard
To make matters worse the parameter 
\begin_inset Formula $g$
\end_inset

 in 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

 in mBJ relies on an integral of a function containing the square root of
 
\begin_inset Formula $\left|\frac{\nabla\rho}{\rho}\right|$
\end_inset

, which has nodal lines in the interstitial (and becomes unstable for large
 distances from atoms) which leads to kinks and a function which is difficult
 to integrate numerically.
 This conceptual flaw has been remedied in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 by using a weighted integral, which screens away the regions with small
 
\begin_inset Formula $\rho$
\end_inset

 and 
\begin_inset Formula $\tau$
\end_inset

.
 For the atom calculations a correct assymptotic of 
\begin_inset Formula $\left|\frac{\nabla\rho}{\rho}\right|$
\end_inset

 was used to determine a similar screening technique.
 This results in self-consistent mBJ parameters 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

 for atoms, which (once determined) were tabulated for use in the initial
 atom-calculations in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 (for stability).
 Of course the basis depends on the choice of 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

.
 All this is a consequence of the construction of mBJ and some of these
 conceptual issues are already mentioned in the original publications.
 Especially, the fact that mBJ is defined for extended solids and has problems
 for finite systems has an influence on the implementation into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

, which for each compound depends on solving the atom first.
 
\end_layout

\begin_layout Standard
Because of the conceptual issues with applying BJ06-type potentials to molecules
 currently these potentials are disabled in molecule mode.
 The interested user can un-comment the relevant lines in 
\family typewriter
fplostartup.f90
\family default
 to circumvent this prohibition.
 However, it is almost certain that some intermediate functions internal
 to the workings of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 will look quite bad.
 
\end_layout

\begin_layout Standard
As a curious finding we have found that for anti-ferromagnetic FeO the self-cons
istent solution using one of these xc-potentials results in a ground state,
 which differes from that reported by WIEN.
 It is a valid solution, just one without a gap.
 By using an LSDA+U calculation to force the desired order of irreps and
 produce a starting density we were able to obtain the gapped solution.
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout

%
\backslash
demotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset include
LatexCommand input
filename "wan_user.lyx"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout

%
\backslash
promotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Chapter
Grep data from output: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:grepfplo"

\end_inset


\end_layout

\begin_layout Standard

\family typewriter
\lang english
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
hypertarget{sec:grepfplo}{}
\end_layout

\end_inset


\end_layout

\begin_layout Section
Specific data
\end_layout

\begin_layout Standard
The old 
\family typewriter
grEE
\family default
 flavours of output greping have been enriched/replaced by the program 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo{}
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard
Usually different calculations are performed in different directories, with
 input values changing from calculation to calculations.
 If the directory names are given such that they contain the value in the
 name, output greping is straight forward.
 Let's suppose we have a bunch of dirs for varying FSM momenta and the dirs
 are called 
\family typewriter
M=1
\family default
, 
\family typewriter
M=2
\family default
, 
\family typewriter
M=2.3
\family default
 and 
\family typewriter
M=2.5
\family default
.
 The output files are called out in all dirs.
 We can now create a data file containing the FSM momenta and total energies
 of all four dirs by calling 
\end_layout

\begin_layout LyX-Code
grepfplo -m EE -p M= 
\end_layout

\begin_layout Standard
which results in a file looking something like:
\end_layout

\begin_layout LyX-Code
1   -141.12
\end_layout

\begin_layout LyX-Code
2   -141.13 
\end_layout

\begin_layout LyX-Code
2.3 -141.14 
\end_layout

\begin_layout LyX-Code
2.5 -141.13 
\end_layout

\begin_layout Standard
Note, that we changed the table for the onsite orbital momentum to show
 entries for each site not each sort.
 This is repetitive information, but more consistent with other tables.
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo{}
\end_layout

\end_inset

 has a help screen (option 
\family typewriter
-h
\family default
), which is shown below:
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbstart
\end_layout

\end_inset


\begin_inset CommandInset include
LatexCommand lstinputlisting
filename "grepfplohelp"
lstparams "basicstyle={\\small\\ttfamily},columns=fullflexible"

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbend
\end_layout

\end_inset


\end_layout

\begin_layout Section
Categorized data
\end_layout

\begin_layout Standard
Several modules write their output with a prefix in order to easily extract
 the data.
 E.g.
 the topological insulator module prefixes all output with 
\begin_inset Quotes eld
\end_inset


\family typewriter
TI:
\family default

\begin_inset Quotes erd
\end_inset

.
 In order to grep it
\end_layout

\begin_layout Standard
and to pipe it to a pager or save it to a file you can do something like
\end_layout

\begin_layout LyX-Code
grep TI: out | less
\end_layout

\begin_layout Standard
or
\end_layout

\begin_layout LyX-Code
grep TI: out | more
\end_layout

\begin_layout Standard
or
\end_layout

\begin_layout LyX-Code
grep TI: out | tee tidata
\end_layout

\begin_layout Standard
or
\end_layout

\begin_layout LyX-Code
grep TI: out > tidata
\end_layout

\begin_layout Standard
Possible prefixes are listed in Table 
\begin_inset CommandInset ref
LatexCommand ref
reference "tab:Module-output-prefixes"

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset Float table
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="11" columns="3">
<features tabularvalignment="top">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top" width="30col%">
<column alignment="left" valignment="middle" width="20col%">
<row>
<cell alignment="left" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Module
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Prefix
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Comments
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Forces
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
FORCES:
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Topological Insulator
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
TI:
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Optics
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
OPTICS:
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Molecular fatbands
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
FATBANDS:
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
dHvA iso surface stage
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
ISO:
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Normal iteration information
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
SCF:
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Parallel execution
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
MPI:
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
not ready yet
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Force iteration information
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
FORCES:
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Preparing basis potentials
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
vatom[Wyckoff number]
\family default
 (e.g.
 vatom1)
\end_layout

\end_inset
</cell>
<cell multirow="3" alignment="left" valignment="middle" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Only shown, if verbosity level
\begin_inset space ~
\end_inset


\begin_inset Formula $\geq4$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Start density preparation
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\family typewriter
startatom[Wyckoff number] 
\family default
(e.g.
 startatom1)
\end_layout

\end_inset
</cell>
<cell multirow="4" alignment="left" valignment="middle" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\begin_inset Note Note
status open

\begin_layout Plain Layout
EFG,STM,Bhf
\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
Module output prefixes
\begin_inset CommandInset label
LatexCommand label
name "tab:Module-output-prefixes"

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout

\end_layout

\end_inset


\end_layout

\begin_layout Chapter
Adding band weights: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
faddwei
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:Adding-band-weights:"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Band weights are created if the 
\family typewriter
bandstructure plot
\family default
 and 
\family typewriter
weights
\family default
 options are set in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 This will produce 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+bweights}
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+bweights...
\end_layout

\end_inset

.
 The bandplot submenu of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 contains the option to define a coordinate system for the orbitals to project
 on (transform axes).
 In full relativistic mode additonally a projection onto quasi non-relativistic
 symmetries is provided in the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+bweightslms}
\end_layout

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!+bweights...
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Standard
The full relativistic basis has quantum numbers 
\begin_inset Formula $lj\mu$
\end_inset

, while the non-relativistic basis has 
\begin_inset Formula $lm\sigma$
\end_inset

 (
\begin_inset Formula $\sigma$
\end_inset

 is spin up or down).
 In not full relativistic mode the spin is encoded by having spin up and
 spin down bands.
 This means that for non-spin polarized calculations only one set of bands/weigh
ts is needed.
 In full relativistic mode spin is not a good quantum number, hence a projection
 into 
\begin_inset Formula $lm\sigma$
\end_inset

 space is approximate.
 Furthermore, the spin is no longer distinguishing bands.
 Instead spin becomes a weight itself, which means that the orbitals are
 now carrying an explicit spin label.
 For non-spin polarized full relativistic calculations the resulting fatbands
 are written for both spin directions, for the reason that in systems without
 inversion symmetry there can be spin polarization of individual eigen functions
 even though the sum over  all eigen functions always produces a non-polarized
 density.
 
\end_layout

\begin_layout Standard
The weights are normalized such that the sum of the weights of all orbitals
 at a certain point of the bandstructure add up to one.
 In full relativistic mode with 
\begin_inset Formula $lm\sigma$
\end_inset

 projection they add up to one summing over the spins, which are now part
 of the orbitals.
 If there is an inversion center and a non-spin polarized calculation, Kramers
 degeneracy will lead to every band being doubly degenerate.
 In this case the spin-up an spin-down weights will be equal.
 A pure band with pure orbital character, say Fe 
\begin_inset Formula $3d_{z^{2}}$
\end_inset

 will actually have weight 0.5 for each spin, so that the weights appear
 half as small as compared to a not full-relativistic calculation.
 On the other hand there will be two degenerate bands (inversion center
 
\begin_inset Formula $\to$
\end_inset

 Kramer) which effectivly gives the same counting as in not full-relativistic
 treatment.
 This has to be kept in mind when interpreting (adding) band weights in
 such cases.
\end_layout

\begin_layout Standard
As an alternative to the default route of producing fatbands the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.bwdef}
\end_layout

\end_inset

 mechanism Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Molecular/individual-band-weight"

\end_inset

 can be used to create custom tailored weights.
 
\end_layout

\begin_layout Standard
Once a file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+bweights...}
\end_layout

\end_inset

 or another file containing band weights exists it is sometimes desirable
 to add several weights together to create coarser representations.
 E.g.
 the default weights for a 
\begin_inset Formula $3d$
\end_inset

 transition metal would contain weights for each individual orbital 
\begin_inset Formula $3d_{xy}$
\end_inset

, 
\begin_inset Formula $3d_{yz}$
\end_inset

, 
\begin_inset Formula $3d_{z^{2}}$
\end_inset

, 
\begin_inset Formula $3d_{xz}$
\end_inset

 and 
\begin_inset Formula $3d_{x^{2}-y^{2}}$
\end_inset

.
 The weights file contains a header, which names the character of each weight.
 In a default file these labels are named e.g.
 
\begin_inset Quotes eld
\end_inset

Fe(003)3d-1
\begin_inset Quotes erd
\end_inset

, which stands for iron site 3 orbital 
\begin_inset Formula $3d_{-1}$
\end_inset

.
 In not-full-relativistic calculations the angular part of the orbitals
 are defined as real spherical harmonics 
\begin_inset Formula $Y_{lm}$
\end_inset

 with respect to the global cartesian coordinate system.
 In this system we get the labeling Table 
\begin_inset CommandInset ref
LatexCommand ref
reference "tab:Mapping-real-sphecial"

\end_inset

.
 
\end_layout

\begin_layout Standard
In a full relativistic calculations the angular parts of orbitals are defined
 as spherical spinors.
 
\begin_inset Formula 
\[
\chi_{\kappa\mu}=\chi_{lj\mu}=\sum_{s=-1}^{1}c_{\kappa\mu}^{s}\chi_{s}\mathcal{Y}_{l,\mu-\frac{s}{2}}
\]

\end_inset

with Clebsch-Gordon coefficients 
\begin_inset Formula $c_{\kappa\mu}^{s}$
\end_inset

 the complex spherical harmonics 
\emph on

\begin_inset Formula $\mathcal{Y}_{lm}$
\end_inset

 
\emph default
and 
\emph on
 
\emph default
the spin-orbit quantum number 
\begin_inset Formula $\kappa$
\end_inset

: 
\begin_inset Formula $\kappa\left(l,j=l-\frac{1}{2}\right)=l$
\end_inset

, 
\begin_inset Formula $\kappa\left(l,j=l+\frac{1}{2}\right)=-l-1$
\end_inset

.
 These spinors are completely specified by the quantum numbers 
\begin_inset Formula $l$
\end_inset

, 
\begin_inset Formula $j=l\pm\frac{1}{2}$
\end_inset

 and 
\begin_inset Formula $\mu=-j,\ldots,j$
\end_inset

.
 The indices 
\begin_inset Formula $lj\mu$
\end_inset

 span a space of 
\begin_inset Formula $2\left(2l+1\right)$
\end_inset

 orbitals, which is the the same number as for the non-relativistic 
\begin_inset Formula $lm$
\end_inset

 orbitals if spin is counted (
\begin_inset Formula $lm\sigma$
\end_inset

).
\end_layout

\begin_layout Standard
\begin_inset Float table
placement H
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="9" columns="10">
<features tabularvalignment="middle">
<column alignment="right" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<row>
<cell alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell multicolumn="1" alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
real 
\begin_inset Formula $Y_{lm}$
\end_inset


\end_layout

\end_inset
</cell>
<cell multicolumn="2" alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell multicolumn="2" alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell multicolumn="2" alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell multicolumn="1" alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
complex 
\begin_inset Formula $\mathcal{Y}_{lm}$
\end_inset


\end_layout

\end_inset
</cell>
<cell multicolumn="2" alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell multicolumn="2" alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell multicolumn="2" alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" bottomline="true" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $m$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $s$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $p$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $d$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $f$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $s$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $p$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $d$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" topline="true" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $f$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
-3
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $y\left(3x^{2}-y^{2}\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\phantom{\Big[}e^{-i3\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
-2
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $xy$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $xyz$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\mathrm{e}^{-i2\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $ze^{-i2\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
-1
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $y$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $yz$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $y\left(5z^{2}-1\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\mathrm{e}^{-i\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $z\mathrm{e}^{-i\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\left(5z^{2}-1\right)e^{-i\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
+0
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $1$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $z$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $3z^{2}-1$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $z\left(5z^{2}-3\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $1$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $z$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $3z^{2}-1$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $z\left(5z^{2}-3\right)$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
+1
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $x$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $xz$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $x\left(5z^{2}-1\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $e^{i\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $ze^{i\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\left(5z^{2}-1\right)e^{i\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
+2
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $x^{2}-y^{2}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\left(x^{2}-y^{2}\right)z$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $e^{i2\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $ze^{i2\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="right" valignment="top" rightline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
+3
\end_layout

\end_inset
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<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $x\left(x^{2}-3y^{2}\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $e^{i3\varphi}$
\end_inset


\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "tab:Mapping-real-sphecial"

\end_inset


\begin_inset Argument 1
status open

\begin_layout Plain Layout
Mapping spherial harmonics to functions.
\end_layout

\end_inset

Mapping spherial harmonics to functions.
 (
\series bold
Normalization/Phases not included!
\series default
)
\end_layout

\end_inset


\end_layout

\end_inset

 
\end_layout

\begin_layout Standard
In a user manipulated file these labels can contain anything.
 They are however restricted to 17 characters.
 Now, it could be good to show fat bands for the whole 
\begin_inset Formula $3d$
\end_inset

 set of orbitals, which means that we have to add 
\begin_inset Formula $w_{\mathrm{sum}}=\sum_{m=-2}^{2}w_{3d_{m}}$
\end_inset

.
 More generally, one could add all weights corresponding to a certain site
 or several sites and so on.
 This is achieved by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
faddwei{}
\end_layout

\end_inset

.
 It supercedes the old programs 
\family typewriter
addweig
\family default
 and 
\family typewriter
addweights
\family default
.
 The program has commentline flags (try 
\family typewriter
-h
\family default
).
 
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
faddwei{}
\end_layout

\end_inset

 reads one weight file (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+bweights...}
\end_layout

\end_inset

 or such) and one state-definition file.
 The default is 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.addwei}
\end_layout

\end_inset

.
 When starting fresh it offers to create an example state-definition file.
 This file tells which weights/orbitals have to be added into a new weight.
 There are two options to do that.
 Either specify a complete label for each weight to be added, or specify
 an element a number of sites and a number of orbitals.
 Optionally, a factor can be given, which is multiplied to each weight of
 the corresponding specification before adding all up.
 This is most likely seldomly nessecary.
 
\end_layout

\begin_layout Standard
If pseudo-nonrelativistic projections onto 
\begin_inset Formula $Y_{lm}$
\end_inset

 symmetries are created in full relativistic mode 
\begin_inset Formula $lm\sigma$
\end_inset

-projection or using the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.bwdef}
\end_layout

\end_inset

 mechanism (Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Molecular/individual-band-weight"

\end_inset

) the default orbital labels contain an additional spin indicator (up/dn)
 at the end, in which case the input in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.addwei}
\end_layout

\end_inset

 must specify the spin.
 In ordinary calculations the spin is encoded by haveing one band for each
 spin direction.
 This however is not possible in full-relativistic mode, hence the explicit
 spin in the default labels.
 
\end_layout

\begin_layout Standard
To obtain a complete (long) list of all labels use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
faddwei{}
\end_layout

\end_inset


\family typewriter
 -p
\family default
.
\end_layout

\begin_layout Standard
Examples:
\end_layout

\begin_layout Itemize
We have Fe at sites 2,3,4 and 8, oxygen at sites 12,13,14,15,16 and some
 other stuff.
 We define one weight with name Fe3d one with 
\begin_inset Quotes eld
\end_inset

O2p
\begin_inset Quotes erd
\end_inset

 and one with 
\begin_inset Quotes eld
\end_inset

Fe O all
\begin_inset Quotes erd
\end_inset

.
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code

\size footnotesize
# all Fe 3d
\end_layout

\begin_layout LyX-Code

\size footnotesize
name 
\begin_inset Quotes eld
\end_inset

Fe 3d
\begin_inset Quotes erd
\end_inset


\begin_inset Newline newline
\end_inset

    atom Fe sites 2..4 , 8 orbitals 3d # all Fe 3d orbitals for sites 2,3,4
 and 8
\end_layout

\begin_layout LyX-Code

\size footnotesize
# all O 2p
\end_layout

\begin_layout LyX-Code

\size footnotesize
name='O 2p'
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom= O sites =12..16 orbitals= 2p # all O 2p orbitals for sites 12 through
 16
\end_layout

\begin_layout LyX-Code

\size footnotesize
# one weight sum containing Fe and O
\end_layout

\begin_layout LyX-Code

\size footnotesize
name 'Fe O all'
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom Fe sites 2..4 8 orbitals 3d
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom O sites 12..16 orbitals 2p
\end_layout

\end_deeper
\begin_layout Itemize
We have a weight file with labels 
\begin_inset Quotes eld
\end_inset

all Fe
\begin_inset Quotes erd
\end_inset

 
\begin_inset Quotes eld
\end_inset

all O
\begin_inset Quotes erd
\end_inset

 and 
\begin_inset Quotes eld
\end_inset

K s
\begin_inset Quotes erd
\end_inset

 created by some other tools.
 Lets create one weight with them all summed up but with the 
\begin_inset Quotes eld
\end_inset

all Fe
\begin_inset Quotes erd
\end_inset

 weight being multiplied with factor 2
\end_layout

\begin_layout LyX-Code

\size footnotesize
name all
\end_layout

\begin_layout LyX-Code

\size footnotesize
    labels 'all Fe' fac 2
\end_layout

\begin_layout LyX-Code

\size footnotesize
    labels 'all O' 'K s'
\end_layout

\begin_layout Itemize
We have a full-relativistic calculation and created pseudo non-relativistic
 
\begin_inset Formula $Y_{lm}$
\end_inset

 projections.
 Weights of Fe 3d are obtained via
\end_layout

\begin_layout LyX-Code

\size footnotesize
name Fe_up
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom Fe sites whateversites orbitals 3d spin up
\end_layout

\begin_layout LyX-Code

\size footnotesize
name Fe_dn
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom Fe sites whateversites orbitals 3d spin dn
\end_layout

\begin_layout LyX-Code

\size footnotesize
name Fe
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom Fe sites whateversites orbitals 3d spin both
\end_layout

\begin_layout Itemize
We want all orbitals of Fe site 2.
 (This would add all orbitals whose labels start with 
\begin_inset Quotes eld
\end_inset

Fe(002)
\begin_inset Quotes erd
\end_inset

 including all spins for pseudo-nonrelativistic weigths.
 If you want the spins separately add the orbitals explicitly)
\end_layout

\begin_layout LyX-Code

\size footnotesize
# all weights whose label reads Fe(002)....
\end_layout

\begin_layout LyX-Code

\size footnotesize
name 'All Fe'
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom Fe sites 2 orbitals all
\end_layout

\begin_layout LyX-Code

\size footnotesize
# all essential spin dn Fe orbitals from pseudo-nonrelativistic projections
\end_layout

\begin_layout LyX-Code

\size footnotesize
name 'all Fe dn'
\end_layout

\begin_layout LyX-Code

\size footnotesize
    atom Fe sites 2 orbitals 3s 4s 3d 4d 4p spin dn 
\end_layout

\begin_layout Standard
The way the program works is to assemble all labels 
\begin_inset Quotes eld
\end_inset

El(site)orb[spin]
\begin_inset Quotes erd
\end_inset

 which can be created from the definition and sum them with optional factors.
 The resulting labels must exist int he file header.
 If the 
\begin_inset Quotes eld
\end_inset


\family typewriter
labels
\family default

\begin_inset Quotes erd
\end_inset

 keyword is used the file header must contain these labels.
\end_layout

\begin_layout Standard
Quotes (
\begin_inset Quotes eld
\end_inset

 or ') can be used to include spaces into names and labels, but they are
 not needed when no space is contained in a name or label.
 Comments start with # and end at the line end.
 Commas can be used to separate list elements but are not needed.
 An = sign can be added after keywords for convenience (
\family typewriter
name=Fe
\family default
 instead of 
\family typewriter
name Fe
\family default
).
 The range specifier 
\family typewriter
2..6 
\family default
is usefull and expands to 2,3, ...
 6 for long integer lists.
\end_layout

\begin_layout Standard
There is the option (
\family typewriter
ewindow
\family default
) to define an energy window, which when defined restricts the band written
 to the output file to bands, which are not completely outside this window.
 This saves time and makes the resulting files smaller.
\end_layout

\begin_layout Standard

\series bold
The program writes the labels it selected to stdout.
 Please check the list.
\end_layout

\begin_layout Standard
Formal grammar:
\end_layout

\begin_layout Itemize

\family typewriter
#comments 
\family default

\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
can appear everywhere
\end_layout

\end_deeper
\begin_layout Itemize

\family typewriter
weightinfile 
\family default
file_name_of_input_weight_file
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
this will define, which weight file (e.g.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout

file{+bweights...}
\end_layout

\end_inset

) is used as input.
 If the commandline option -f is used the command line argument file name
 will be used instead.
\end_layout

\end_deeper
\begin_layout Itemize

\family typewriter
weightoutfile
\family default
 file_name_of_resulting_weight_file
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
this will define, which weight file (e.g.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout

file{+bwsum...}
\end_layout

\end_inset

) is used as output.If the commandline option -o is used the command line
 argument file name will be used instead.
\end_layout

\end_deeper
\begin_layout Itemize
ewindow emin emax
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
remove all bands, which are completely outside this energy window (in eV).
 This makes the resulting file smaller.
\end_layout

\end_deeper
\begin_layout Itemize

\family typewriter
name
\family default
 somename
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
starts a new output weight adding all the weights defined by 
\family typewriter
labels
\family default
- or 
\family typewriter
atom
\family default
- keywords after this until the next 
\family typewriter
name
\family default
-keyword or end of file is met.
\end_layout

\end_deeper
\begin_layout Itemize

\family typewriter
labels
\family default
 list_of_input_weight_files_labels [
\family typewriter
fac
\family default
 number]
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
extract and sum all weights corresponding to the labels given in the list.
 These labels must appear in the input weight file header.
 Optionally a factor can be specified, which is multiplied to each resulting
 input weight before adding them all up.
\end_layout

\end_deeper
\begin_layout Itemize

\family typewriter
atom
\family default
 element
\family typewriter
 sites 
\family default
list_of_int_or_ranges 
\family typewriter
orbitals
\family default
 list_of_orbitalnames [
\family typewriter
spin
\family default
 
\family typewriter
up|dn|down|both
\family default
] [
\family typewriter
fac
\family default
 number]
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
select all input weights with labels El(site)orb[spin] multiply them with
 the optional factor and add them to the output weight defined in the previous
 
\family typewriter
name
\family default
 clause.
 The site list can be a list of integers are ranges (e.g.
 
\family typewriter
4..8
\family default
).
 Orbital names can be 
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
nl: selects all orbitals 
\begin_inset Formula $nlm$
\end_inset

.
 Example 3d: results in 3d-2, 3d-1, 3d+0, 3d+1 and 3d+2.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
nlm: select orbital 
\begin_inset Formula $nlm$
\end_inset

.
 Example 3d+0: results in 3d+0 (the plus sign matters!)
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
nlj: select all orbitals 
\begin_inset Formula $nlj\mu$
\end_inset

: Example 3d3/2: results in 3d3/2-3/2, 3d3/2-1/2, 3d3/2+1/2 and 3d3/2+3/2
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
nljm: select orbital 
\begin_inset Formula $nlj\mu$
\end_inset

: Example 3d5/2+3/2: results in 3d5/2+3/2
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
all: select all labels, which are specified by the 
\family typewriter
atom
\family default
 and 
\family typewriter
sites
\family default
 keywords resulting in labels El(site)...
\end_layout

\begin_layout Standard

\series bold
Note
\series default
, that the orbtial name nl will select the non-relativistic names.
 If you want to add the whole 3d-shell in a full-relativistic case use 
\begin_inset Quotes eld
\end_inset

3d3/2 3d5/2
\begin_inset Quotes erd
\end_inset

 to get the whole nl-shell.
\end_layout

\end_deeper
\begin_layout Chapter
Graphical interface: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:xfplo"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset


\end_layout

\begin_layout Section
Structure viewer
\begin_inset CommandInset label
LatexCommand label
name "subsec:Structure-viewer"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Structures can be loaded via
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 =.in
\begin_inset Newline newline
\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 =.xstr
\end_layout

\begin_layout Standard
Fresh start in structure mode
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 -str
\end_layout

\begin_layout Standard
Structures can be manipulated in the symmetry dialog.
 From there one can export 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.in}
\end_layout

\end_inset

, which also involves a symmetry update of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.in}
\end_layout

\end_inset

.
 The whole picture (not just the structure) can be saved into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.xstr}
\end_layout

\end_inset

.
\end_layout

\begin_layout Section
Fermi surface viewer
\begin_inset CommandInset label
LatexCommand label
name "subsec:Fermi-surface-viewer"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfplo
\end_layout

\end_inset


\end_layout

\begin_layout Standard
A fresh start in fermi surface mode is
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 -fs
\end_layout

\begin_layout Standard
One can save all settings (but not the +band data \SpecialChar ldots
 to big!) in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.xef}
\end_layout

\end_inset

, which can be loaded via
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 =.xef
\end_layout

\begin_layout Standard
One can also define the path through the Brillouin zone for band structure
 plots in the Fermi surface mode.
 To achieve this first you need at least a 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.in}
\end_layout

\end_inset

 (use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 or the symmetry dialog in the structure viewer to create this.) Then open
 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 -fs
\end_layout

\begin_layout Standard
Now, switch off the Fermi surface display via the Fermi-surface button and
 switch on the high symmetry points (Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:Fermi-surface-buttons."

\end_inset

).
 Open a dialog: Menu plot 
\begin_inset Formula $\to$
\end_inset

 high-symmetry-points.
 Switch on user-defined.
 Load default if you want.
 Select a point in the list.
 Click on the pick button, select current, click on a green point in the
 Brillouin zone, hit enter or press accept.
 You must have changed a point.
 Use pick-button 
\begin_inset Formula $\to$
\end_inset

 to create a new point.
 Use F2 in the list to edit or just start typing.
 Export to or import from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.in}
\end_layout

\end_inset

, if needed.
\end_layout

\begin_layout Standard
\begin_inset Float figure
placement H
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pic/xfsf_fs_buttons.png

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
Fermi-surface and sym-points buttons.
\begin_inset CommandInset label
LatexCommand label
name "fig:Fermi-surface-buttons."

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout

\end_layout

\end_inset


\end_layout

\begin_layout Section
Molecular/individual band weights
\begin_inset CommandInset label
LatexCommand label
name "subsec:Molecular/individual-band-weight"

\end_inset


\begin_inset Index idx
status open

\begin_layout Plain Layout
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Standard
The default method to created an orbital projected bandstructure (fatbands/band
 weights) is to switch on band weights in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

.
 The more flexible way is to use the band weight editor mode of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

.
 On a fresh start use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family typewriter
-bw
\family default
 or with an existing file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.bwdef}
\end_layout

\end_inset

 to edit the desired band weights.
 There are help screens in the program.
 
\end_layout

\begin_layout Standard
One can use this interface to request single weights for selected atoms,
 which would help to reduce the file size of the usually big file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+bweights}
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Standard
One can also create molecular orbital projectors, which are linear combinations
 of atomic orbitals with certain coefficients, which determine the bonding
 character and symmetry of the molecular orbital.
 
\end_layout

\begin_layout Section
Density mapper
\begin_inset CommandInset label
LatexCommand label
name "subsec:Density-mapper"

\end_inset


\end_layout

\begin_layout Standard
This is not well tested and was implemented on special request of some user.
\end_layout

\begin_layout Standard
An existing calculation (call it A) with a 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

 file can be a good starting point for a modified structure (call it B).
 However, since the structure of B determines the dens-file of B the dens-file
 of A cannot be used in B.
 You can use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset

 to define the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densmap}
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Standard
We assume that calculation A exists and that the structure of calculation
 B is already set up (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 exists).
\end_layout

\begin_layout Enumerate
Go into the directory of the the new calculation B.
\end_layout

\begin_layout Enumerate
Call 
\begin_inset Quotes eld
\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset


\family typewriter
 =.in
\family default

\begin_inset Quotes eld
\end_inset

 to display the structure.
 
\end_layout

\begin_layout Enumerate
Open tools
\begin_inset Formula $\to$
\end_inset

density-maper.
 
\end_layout

\begin_layout Enumerate
Click button 
\begin_inset Quotes eld
\end_inset

Open old structure
\begin_inset Quotes erd
\end_inset

 and select the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 of directory A.
 This will open a new structure view, this time of A.
\end_layout

\begin_layout Enumerate
In the mapper table click on an atom of new structure B.
 The atom will be highlighted.
 Now click on the atom fo structure A, whose density shall be copied onto
 the selected B-atom in the dens-file to be created.
\end_layout

\begin_layout Enumerate
You can use the 
\begin_inset Quotes eld
\end_inset

Copy this atom
\begin_inset Quotes erd
\end_inset

 button to copy this definition to all B-atoms with the same element.
 Proceed with all B-atoms, which have an equivalent in the A-structure.
 You can leave some B-atoms un-mapped, in which case a default starting
 density for these missing atoms will be produced by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
 You can also open other old structures and map atoms from there.
\end_layout

\begin_layout Enumerate
Save the file in the directory of calculation B (name 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densmap}
\end_layout

\end_inset

).
\end_layout

\begin_layout Enumerate
Quit 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
Run 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

in the directory of B until it stops after creating a new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
Zip or rename or delete 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densmap}
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
You can now start the B calculation with the freshly mapped dens-file.
\end_layout

\begin_layout Standard

\series bold
Note, that only the spherical part of the local site densities are copied
 during mapping.
 Hence, the created mapped density is not nessecarily a good starting point.
\end_layout

\begin_layout Section
Help
\end_layout

\begin_layout Standard
Inside 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 there are help screens, which explain basic operations in most places
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
getting help
\end_layout

\end_inset

 which are listed here: 
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../Xfplo/xfplo.pdf
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard

\lang english
\begin_inset Note Note
status open

\begin_layout Plain Layout

\lang english
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbstart%
\backslash
demotesections
\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout

\lang english
\begin_inset CommandInset include
LatexCommand input
filename "body.lyx"

\end_inset


\end_layout

\begin_layout Plain Layout

\lang english
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbend%
\backslash
promotesections
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Chapter
Plotting program: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:xfbp"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
programs!xfbp
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Use this to plot band structures/DOS and stuff like this.
 There are help screens (main window and Script editor (Transform Dialog),
 which explain basic operations:
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
getting help
\end_layout

\end_inset


\end_layout

\begin_layout Standard
The new version of the documentation for 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

 is in an external file 
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../Xfbp/xfbp.pdf
\end_layout

\end_inset


\end_layout

\begin_layout Standard

\lang english
\begin_inset Note Note
status open

\begin_layout Plain Layout

\lang english
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbstart{}
\backslash
demotesections{}
\end_layout

\end_inset


\begin_inset CommandInset include
LatexCommand input
filename "bodyp.lyx"

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbend{}
\end_layout

\begin_layout Plain Layout


\backslash
promotesections{}
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Note Note
status open

\begin_layout Plain Layout
setCenter, set coord syst first
\end_layout

\end_inset


\end_layout

\begin_layout Chapter
Occupation matrix manipulator: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:dmatedit"

\end_inset


\end_layout

\begin_layout Standard
LSDA+U uses onsite occupation number matrices for certain 
\begin_inset Formula $nl-$
\end_inset

shells (defined by the user in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

).
 These matrices are saved in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dmat
\backslash
_init}
\end_layout

\end_inset

 and serve as input for consecutive runs.
 Sometimes the user needs to see/edit them in some local axes and/or complex
 harmonics basis in order to prepare starting conditions for new runs in
 order to force the calculation into one of the many possible local (meta)
 stable solutions of LSDA+U.
 This is provided by this program.
 It needs the file
\series bold
 
\series default

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dmat
\backslash
_init}
\end_layout

\end_inset

, which gets created once LSDA+U was switched on and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

was runing at least once after switch on.
 It reads this file, lets you manipulate it and saves it back on Save/Quit.

\series bold
 Note, that the program always saves the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dmat
\backslash
_init}
\end_layout

\end_inset

 in real harmonics basis of in the global cartesian coordinate system.
 It uses transfomrations defined by all the settings in the dialog to display
 the matrices appropriately in local axis and chosen harmonics, but does
 save the matrices after transforming them back into the global system.
 
\series default
That means the file can look different from what's shown on screen.
 In full-relativistic calculations the spin density matrix 
\begin_inset Formula $n_{mn}^{s^{\prime}s}$
\end_inset

 can be non-diagonal.
 It is defind within global real harmonics but in the spin frame corresponding
 to the xc-field quantization axis specified in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 main menu.
 This means that its off-diagonal part 
\begin_inset Formula $n_{mn}^{\uparrow\downarrow}$
\end_inset

 should be small.
 If this is not the case, especially if the diagonal of 
\begin_inset Formula $n_{nn}^{\uparrow\downarrow}$
\end_inset

 is sizeable, the colinear aproximation of the full-relativistic mode is
 violated by LSDA+U.
 The off-diagonal part (denoted 
\begin_inset Quotes eld
\end_inset

Spin mixed
\begin_inset Quotes erd
\end_inset

) is only shown if present and only the up-down block.
 Note, that the occupation numbers define the shell occupation, shell spin
 moment and shell 
\begin_inset Formula $L_{z}$
\end_inset

-moment.
\end_layout

\begin_layout Standard
\begin_inset Float figure
placement H
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pic/dmatedit.png
	lyxscale 50
	width 80col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit{}
\end_layout

\end_inset

 for non-full-relativistic case
\begin_inset CommandInset label
LatexCommand label
name "fig:dmatedit"

\end_inset


\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
a) Filters defining, which matrices are shown in the occupation matrix list
 (b) and can be browsed through via the Prev and Next buttons (c).
 Only the shells for which LSDA+U was actually enabled are shown in this
 list.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
b) Occupation matrix list filtered by (a)
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
c) these buttons browse through the matrices shown in the list (b).
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
d) Switch between real and complex spherical harmonics as basis for the
 matrices.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
e) Chose to show the real, imaginary or both parts in the matrices (f,g)
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
f,g) Spin up and down occupation number matrix for the selected shell.
 Here you can edit the matrices!
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
h,i) Set default values.
 This is a tool button.
 The arrow to the right allows to select which default it sets.
 Clicking on the button part sets the currently selected default
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
k) Change the local axis in which the harmonics are defined.
 This is needed for instance if the local environment of the atom is rotated
 versus the global cartesian system.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
m) The matrices are saved back to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dmat
\backslash
_init}
\end_layout

\end_inset

 and the program exits.
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000
n) (Hotkey 
\family typewriter
<Escape>
\family default
) quit the program without saving.
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
dmatedit{}
\end_layout

\end_inset

 saves local axes and such information in 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{dmatedit.ini}
\end_layout

\end_inset


\family default
 in the current directory.
\end_layout

\begin_layout Chapter
Optics: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:foptics"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
optics
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Optical functions are basically variations of the energy dependend 
\begin_inset Formula $\boldsymbol{q=0}$
\end_inset

 dielectric tensor 
\begin_inset Formula $\varepsilon_{ij}\left(\omega\right)$
\end_inset

.
 It consists of an intra- and an inter-band part.
 The intra-band part is usually taken from the Drude model, since scattering
 processe, which lead to a finite life-time 
\begin_inset Formula $\Gamma$
\end_inset

 of the electrons are not included in standard bandstructure calculations.
 
\end_layout

\begin_layout Standard
The Drude model contains the plasma energy tensor 
\begin_inset Formula $\omega_{ij}^{P}$
\end_inset

, which can be diagonalized resulting in principal axes along which the
 plasmon has energy 
\begin_inset Formula $\omega_{1,2,3}^{P}$
\end_inset

 and a life-time 
\begin_inset Formula $\Gamma_{1,2,3}$
\end_inset

.
 The life-times are user input parameter and the plasmon energies can be
 chosen by the user as well.
 However, the plasmon energies and principal axes also get calculated by
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 and are written to the output and into the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset

.
 Note, that in spin-polarized calculations the principal axes can actually
 differ between different spin directions (spin up, spin down and total
 spin sum), which is why all three cases have their own plasmon information
 in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Standard
The inter-band part is more expensive to calculated and depends on the actual
 band structure and on optical matrix elements.
 The implementation actually only calculates 
\begin_inset Formula $\mathrm{Im}\varepsilon\left(\omega\right)$
\end_inset

 for 
\begin_inset Formula $\omega\geq0$
\end_inset

, since 
\begin_inset Formula $\mathrm{Re}\varepsilon\left(\omega\right)$
\end_inset

 can be obtained via the Kramer-Kronig relation.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 calculates the optical matrix elements 
\series bold

\begin_inset Formula $\boldsymbol{p}$
\end_inset

 
\series default
and performs the 
\begin_inset Formula $k$
\end_inset

-integration in the expression 
\begin_inset Formula 
\begin{eqnarray*}
\mathrm{Im}\varepsilon_{ij}^{\mathrm{inter}}\left(\omega\right) & = & -\frac{1}{\omega^{2}}\frac{4\pi^{2}}{V}\sum_{\boldsymbol{k},\overline{n},n}^{\prime}\left[f\left(\varepsilon_{\boldsymbol{k},n}\right)-f\left(\varepsilon_{\boldsymbol{k},\overline{n}}\right)\right]\delta\left(\varepsilon_{\boldsymbol{k},n}-\varepsilon_{\boldsymbol{k},\overline{n}}-\omega\right)\boldsymbol{p}_{i\boldsymbol{k}n\overline{n}}\circ\boldsymbol{p}_{j\boldsymbol{k}n\overline{n}}^{*}
\end{eqnarray*}

\end_inset

and writes the result into the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

.
 This file is not meant to be used directly, but one can look at it via
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

 for convergence controll.
 You can control this process via the 
\family typewriter
OPTICS
\family default
 submenu in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 (read the help screen).
\end_layout

\begin_layout Standard

\series bold
Caveats
\series default
: The inter-band 
\begin_inset Formula $k$
\end_inset

-integral is not very smoothly converging especially if many small Fermi
 surfaces are present.
 Always check 
\begin_inset Formula $k$
\end_inset

-point convergence of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

.
 Furthermore, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 is a small basis method, which means that there are not very many unoccupied
 bands, which means that optics gets less and less accurate the higher the
 energy 
\begin_inset Formula $\omega$
\end_inset

 is.
\end_layout

\begin_layout Standard
After 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 has created the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

 some optical functions can be created in a separate step, in which also
 the intra-band part gets added.
 The program 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset

 is a command line tool.
 It has command line options, which are avaialble via 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset


\family typewriter
 -h
\family default
:
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbstart{}
\end_layout

\end_inset


\begin_inset CommandInset include
LatexCommand lstinputlisting
filename "fopticshelp"
lstparams "basicstyle={\\ttfamily},columns=fullflexible"

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbend{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
One can also just call the program without options.
 It reads 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

 to obtain 
\begin_inset Formula $\mathrm{Im}\varepsilon^{\mathrm{inter}}\left(\omega\right)$
\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset

 to obtain the eigen decomposition of 
\begin_inset Formula $\underline{\omega}^{P}=\sum_{i}\boldsymbol{Z}_{i}\omega_{i}^{P}\boldsymbol{Z}^{T}$
\end_inset

, where 
\begin_inset Formula $\boldsymbol{Z}_{i}$
\end_inset

 is a principal axis of the tensor.
 The program writes the plasmon and life-time information to standard out
 and asks the user for input of 
\begin_inset Formula $\omega_{i}^{P}$
\end_inset

 and 
\begin_inset Formula $\Gamma_{i}$
\end_inset

 unless option 
\family typewriter
-nointra
\family default
 or 
\family typewriter
-ni
\family default
 was set or values were provided on the command line.
 The command line option 
\family typewriter
-gamma
\family default
 reads up to 3 
\begin_inset Formula $\Gamma_{i}$
\end_inset

, one for each principle axis.
 These 
\begin_inset Formula $\Gamma_{i}$
\end_inset

 are used for all spin directions.
 The command line option 
\family typewriter
-omega
\family default
 reads up to 9 
\begin_inset Formula $\omega_{i}^{P}$
\end_inset

, the first three are 
\begin_inset Formula $\omega_{1,2,3}^{P\uparrow}$
\end_inset

, the next three are 
\begin_inset Formula $\omega_{i}^{P\downarrow}$
\end_inset

and the last three are 
\begin_inset Formula $\omega_{i}^{P\left(\uparrow+\downarrow\right)}$
\end_inset

.
 If not all 
\begin_inset Formula $\omega_{i}^{P}$
\end_inset

(
\begin_inset Formula $\Gamma$
\end_inset

) values are provided the program will interactively ask for user input
 for the non-specified values.
 The default 
\begin_inset Formula $\omega_{i}^{P}$
\end_inset

 values are taken from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset

.
 If option 
\family typewriter
-ni
\family default
 (not interactively) is set, all values specified via 
\family typewriter
-omega
\family default
 and 
\family typewriter
-gamma
\family default
 are used and the not explicitly specified values are taken form 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset

.
 So, interactivity can be avoided by either specifying all values via the
 options (3 
\begin_inset Formula $\Gamma$
\end_inset

 and 3
\begin_inset Formula $\omega$
\end_inset

 (non-polarized) or 9
\begin_inset Formula $\omega$
\end_inset

 spin-polarized) or by using 
\family typewriter
-ni
\family default
, which is usefull for falling back to the default values from 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+plasmon}
\end_layout

\end_inset

 without having to type enter for all questions asked.
 Play with it to get the idea.
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset

 will use the Kramers-Kronig transformation to calculate 
\begin_inset Formula $\mathrm{Re}\underline{\varepsilon}^{\mathrm{inter}}$
\end_inset

 from 
\begin_inset Formula $\mathrm{Im}\underline{\varepsilon}^{\mathrm{inter}}$
\end_inset

.
 Then the intra-band part Eq.
 (
\begin_inset CommandInset ref
LatexCommand ref
reference "eq:intra-band_eps"

\end_inset

) is determined for which the plasmon tensor is constructed from the principal
 axis 
\begin_inset Formula $\boldsymbol{Z}_{i}$
\end_inset

 and the (user-specified) paramters 
\begin_inset Formula $\Gamma_{i}$
\end_inset

 and 
\begin_inset Formula $\omega_{i}^{P}$
\end_inset

.
 Finally, 
\begin_inset Formula 
\[
\underline{\varepsilon}=\underline{\varepsilon}^{\mathrm{intra}}+\underline{\varepsilon}^{\mathrm{inter}}
\]

\end_inset

is calculated and the optical functions are derived form it and written
 into separate files.
 Note, that the two parts can be switched off via the options 
\family typewriter
-nointer
\family default
 and 
\family typewriter
-nointra
\family default
.
 Currently, there are the following optical functions (see Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Optical-functions"

\end_inset

)
\end_layout

\begin_layout Standard
\begin_inset Float table
placement H
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="5" columns="2">
<features tabularvalignment="middle">
<column alignment="center" valignment="top">
<column alignment="center" valignment="top">
<row>
<cell alignment="center" valignment="top" bottomline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
function
\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" bottomline="true" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
file name
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\mathrm{Re}\varepsilon_{ij}\left(\omega\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
re_eps[_spin1|_spin2]
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\mathrm{Im}\varepsilon_{ij}\left(\omega\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
im_eps[_spin1|_spin2]
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $\mathrm{Re}\sigma_{ij}\left(\omega\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
re_sigma[_spin1|_spin2]
\end_layout

\end_inset
</cell>
</row>
<row>
<cell alignment="center" valignment="top" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
\begin_inset Formula $L_{ij}\left(\omega\right)$
\end_inset


\end_layout

\end_inset
</cell>
<cell alignment="center" valignment="top" leftline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
loss[_spin1|_spin2]
\end_layout

\end_inset
</cell>
</row>
</lyxtabular>

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
Optical functions
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
These files contain comments for user orientation and they can most conveniently
 be displayed with 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

.
 Note, that only the non-zero tensor elements are written.
 A symmetry analysis of the inter-band part is used to determine these tensor
 elements.
 In this it is assumed that the intra-band part must have the same symmetry.
\end_layout

\begin_layout Standard
The options 
\family typewriter
-i
\family default
 and 
\family typewriter
-os
\family default
 are usefull if several different settings (e.g.
 
\begin_inset Formula $k$
\end_inset

-points) are used and the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

 was renamed into e.g.
 
\family typewriter
imeps_12_12_6
\family default
 and 
\family typewriter
imeps_42_42_12
\family default
 for the different runs by the user.
 Then 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset

 
\family typewriter
-i imeps_12_12_6 -os 12_12_6
\family default
 reads 
\family typewriter
imeps_12_12_6
\family default
 and produces 
\family typewriter
re_eps_spin1_12_12_6
\family default
 and so on.
\end_layout

\begin_layout Paragraph
Example
\begin_inset space ~
\end_inset

Al
\end_layout

\begin_layout Standard
We make a standard calcultion for Al as explained in getting started.
 Then we go to the 
\family typewriter
OPTICS
\family default
 submenu of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 and switch on optics and set the upper energy bound to 20 eV (this is for
 demonstration of the plasmon peaks, the interband part is not really accurate
 at such high energies!).
 We re-run 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

.
 The UNIX command 
\end_layout

\begin_layout LyX-Code

\family typewriter
ls -ltr
\family default
 
\end_layout

\begin_layout Standard
shows that the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

 got created.
 For orientation open it via 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

 
\family typewriter
+imeps
\end_layout

\begin_layout Standard
Copy it: 
\end_layout

\begin_layout LyX-Code

\family typewriter
cp ./+imeps ./+imeps_12
\family default
 
\end_layout

\begin_layout Standard
(to indicate the default 
\begin_inset Formula $12\times12\times12$
\end_inset

 
\begin_inset Formula $k$
\end_inset

-mesh).
 Change the 
\begin_inset Formula $k$
\end_inset

-mesh in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 to 
\begin_inset Formula $42\times42\times42$
\end_inset

.
 Re-run 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

.
 (This will require a few steps to achieve the self-consistency for this
 
\begin_inset Formula $k$
\end_inset

-mesh.) Copy it: 
\end_layout

\begin_layout LyX-Code

\family typewriter
cp ./+imeps ./+imeps_42
\family default
.
 
\end_layout

\begin_layout Standard
Load both files 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset


\family typewriter
 +imeps_12 +imeps_42
\end_layout

\begin_layout Standard
You see the convergence issue.
 Make another calculation for a 
\begin_inset Formula $60\times60\times60$
\end_inset

 
\begin_inset Formula $k$
\end_inset

-mesh, copy the file and compare the 
\family typewriter
+imeps
\family default
 files.
 (Aluminum really has tiny Fermi surfaces.)
\end_layout

\begin_layout Standard
Now, run 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset

 -i +imeps_60 -os 60
\end_layout

\begin_layout Standard
and hit enter for all questions or use option 
\family typewriter
-ni
\family default
 to take the default values.
 Open the resulting loss function 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset


\family typewriter
 loss_60
\family default
 
\end_layout

\begin_layout Standard
(the suffix 
\family typewriter
_60
\family default
 came from the 
\family typewriter
-os 60
\family default
 option).
 Compare the position of the plasmon peak at 15eV with the bare plasmon
 frequency 12.3eV in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset

 output.
 This shift is due to the inter-band part.
 Now, calculate the intra-band only loss function: 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset

 -i +imeps_60 -os 60
\family typewriter
_intra -nointer
\end_layout

\begin_layout Standard
Now, the plasmon peak is at the bare energy 12.3eV.
 At last calculate the inter-band only loss function:
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
foptics{}
\end_layout

\end_inset


\family typewriter
 -i +imeps_60 -os 60_inter -nointra
\end_layout

\begin_layout Standard
(Beware of the correct placement of inter and intra!!)
\family typewriter
 
\family default
Compare the three:
\family typewriter
 
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset


\family typewriter
 loss_60 loss_60_intra loss_60_inter
\end_layout

\begin_layout Standard
You must see something like Figure 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:Al-loss"

\end_inset

.
 
\begin_inset Float figure
placement H
wide false
sideways false
status open

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pic/lossAl.png
	lyxscale 10
	width 80text%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:Al-loss"

\end_inset

Total, intra-band and inter-band loss function for Al.
 
\end_layout

\end_inset


\end_layout

\begin_layout Plain Layout

\end_layout

\end_inset

 This example is also discussed by the Wien2k implementation.
 Finally, you can have a look at all the other functions (Note that the
 intra-band part of 
\begin_inset Formula $\varepsilon$
\end_inset

 diverges at 
\begin_inset Formula $\omega=0$
\end_inset

).
\end_layout

\begin_layout Standard
\begin_inset CommandInset include
LatexCommand input
filename "OpticalFunctions.lyx"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
promotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset include
LatexCommand input
filename "dHvAModule.lyx"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
demotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset include
LatexCommand input
filename "TI.lyx"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout

%
\backslash
promotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset CommandInset include
LatexCommand input
filename "unfolddoc.lyx"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout

%
\backslash
demotesections{}
\end_layout

\end_inset


\end_layout

\begin_layout Chapter
\begin_inset CommandInset label
LatexCommand label
name "chap:Automation,-scripting,-pipe-mode"

\end_inset

Automation, scripting, pipe-mode, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset


\end_layout

\begin_layout Standard
The manipulation of input files via unix commands like 
\family typewriter
ed
\family default
, 
\family typewriter
sed
\family default
, 
\family typewriter
awk
\family default
 and similar ones is strongly discouraged.
 The format of the input files follows a syntax and is not fixed in position.
 To achieve automation the pipe-mode of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 can be used.
 
\end_layout

\begin_layout Standard

\series bold
NEW
\series default
: There is a new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 python package, which can be used for input file manipulation and which
 is documented here: 
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

.
 It uses the mechanism described below for input creation, but is rather
 easy to handle.
 It also has the ability to read input files.
 It is more general.
\end_layout

\begin_layout Section
Rules
\end_layout

\begin_layout Standard
There are only a few rules to be obeyed.
 
\end_layout

\begin_layout Enumerate
The menus/screens/edit-controls of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 are operated by ascii hotkeys in interactive mode.
 For some actions there are control keys (cursor movement, searching and
 scrolling).
 In pipe mode the latter keys are not needed at all.
 The ascii hotkeys are replaced by a simple syntax explained below.
\end_layout

\begin_layout Enumerate
In interactive mode sometimes only a portion of the menu's form is seen
 on screen.
 In pipe-mode allways the full form is virtually visible.
 There is no need for scrolling.
 (In fact there is no need for scrolling in interactive mode as well, since
 the currently invisible hotkeys are also active and just typing an currently
 invisible hotkey will scroll the form to make the selected edit-control
 visible.)
\end_layout

\begin_layout Enumerate
In interactive mode the edit-controls may be edited to change only part
 of the controls content.
 In pipe-mode the full content/data of the edit-control has to be entered.
\end_layout

\begin_layout Enumerate
In interactive mode there are toggling actions, in pipe mode these become
 normal edit-controls.
\end_layout

\begin_layout Enumerate
In interactive mode there will be informational screens displayed after
 certain actions, which just show output.
 In pipe-mode these screens will not occure.
 (E.g.
 the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 message after symmetry update.)
\end_layout

\begin_layout Enumerate
In interactive mode there will be questiones to be answered depending on
 the context.
 In pipe-mode such questions naturally cannot occure.
\end_layout

\begin_layout Enumerate
In interactive mode, the user enters information by typing keys, in pipe-mode
 the user input to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is read from standard input (
\family typewriter
stdin
\family default
).
 This input may e.g.
 be stored in a file or come from a 
\family typewriter
here-script
\family default
 within a shell/perl-script.
\end_layout

\begin_layout Enumerate
In interactive mode the user feedback is what is seen on the screens, in
 pipe-mode the feedback is written to standard error (
\family typewriter
stderr
\family default
).
 So it is good practice to redirect 
\family typewriter
stderr
\family default
 to a file and to redirect standard output to 
\family typewriter
/dev/null
\family default
.
 (The screens on 
\family typewriter
stdout
\family default
 will change so rapidly that they are useless.) Let us assume that the input
 for the pipe-mode is stored in the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.pipe}
\end_layout

\end_inset

.
 (The prefix indicates that it is an essential input file.) A good way to
 feed the information contained in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.pipe}
\end_layout

\end_inset

 into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 in a shell environment would be
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
cat ./=.pipe | 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 -pipe 2>./+log 1>/dev/null
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

or 
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 -pipe < ./=.pipe 2>./+log 1>/dev/null
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Both commands have the same effect.
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100line%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Enumerate
The first command uses 
\family typewriter
cat
\family default
 to write the content of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.pipe}
\end_layout

\end_inset

 to
\color none
 
\family typewriter
\color inherit
stdout
\family default
, which than is redirected to the
\color none
 
\family typewriter
\color inherit
stdin
\family default
\color none
 
\color inherit
of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 via the unix pipe command 
\family typewriter
|
\family default
.
 (That is the origin of the name pipe-mode.) The second command uses the
 unix tool for redirecting the 
\family typewriter
stdin
\family default
.
 Here the content of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.pipe}
\end_layout

\end_inset

 is directly written to the
\color none
 
\family typewriter
\color inherit
stdin
\family default
\color none
 
\color inherit
of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
The editor is given the option 
\family typewriter
-pipe
\family default
 to setup the mode.
\end_layout

\begin_layout Enumerate
The 
\family typewriter
stderr
\family default
 is redirected to the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{./+log}
\end_layout

\end_inset

.
 (The naming is up to the user, however, our choice follows the rules explained
 in Chapter 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Files"

\end_inset

.
 The '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset

' indicates that the file is not essential and may be deleted after a succesful
 run.)
\end_layout

\begin_layout Enumerate
The 
\family typewriter
stdout
\family default
 is redirected to the unix device 
\family typewriter
/dev/null
\family default
, which just means to discard it.
 (
\family typewriter
/dev/null
\family default
 is a 
\begin_inset Formula $100\%$
\end_inset

 information sink :-)
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
The return code of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 should be checked and the script aborted if needed, to intercept input
 errors.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 sets the shell exit/return code as
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100line%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring otherooo

\family typewriter
1
\family default
 on success
\end_layout

\begin_layout Labeling
\labelwidthstring otherooo
other on error
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

The exit/return code must be checked immediately after the command, which
 returned it.
 Any shell action in between changes the exit/return code!
\end_layout

\begin_layout Enumerate
The logic of the pipe-mode is such that the user has to feed hotkey-data
 sequences and menu-hotkey sequences into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 as he would in interactive mode.
 The user creates key sequences in the pipe-input, which navigate through
 the menus as if it would be an interactive session.
 This includes the 
\family typewriter
x
\family default
-hotkey to leave a sub menu.
 It excludes the 
\family typewriter
x
\family default
-hotkeys of information screens as described above.
 (The main reason is, that those screens are context dependend.) If there
 is any invalid input in the pipe file, the editor will abort unsuccesfully.
 The reason for the failure is printed to 
\family typewriter
stderr
\family default
, which is accesible as explained above.
 To create pipe input, just use the editor interactively and write down
 or remember all hotkeys, which are pressed to complete the desired editing
 (except the information screens and questions).
 
\end_layout

\begin_layout Standard
Altogether the simple rule is that in pipe-mode there is only navigation
 to certain positions and entering of data.
 Every other user 
\begin_inset Formula $\Leftrightarrow$
\end_inset

 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 interaction will be absent.
\end_layout

\begin_layout Section
Syntax
\end_layout

\begin_layout Standard
We assume that the pipe input is stored in a file.
 Its syntax is as follows.
\end_layout

\begin_layout Enumerate
The file may contain comments, which are lines whose first non-blank character
 is '
\family typewriter
#
\family default
'.
\end_layout

\begin_layout Enumerate
The file may contain empty/blank lines.
\end_layout

\begin_layout Enumerate
Every single action goes into a separate line.
\end_layout

\begin_layout Enumerate
A hotkey is wrapped into two 
\family typewriter
'@'
\family default
 characters.
 (If 
\family typewriter
perl
\family default
 is used for the input creation the character '
\family typewriter
@
\family default
' has a special meaning in 
\family typewriter
perl
\family default
 and must be protected '
\family typewriter

\backslash
@
\family default
'.)
\end_layout

\begin_layout Enumerate
An alternate sub menu ('<SPACE>hotkey') is called with a single space followed
 by the hotkey, wrapped into two '
\family typewriter
@
\family default
' characters 
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
@ hotkey@
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
A hotkey sequence, which activates an edit-control to enter data is mapped
 onto a line
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
@hotkey@data
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
A hotkey sequence, which activates 
\begin_inset Formula $N$
\end_inset

 edit-controls is mapped onto
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
@hotkey@data1@data2@...@dataN
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Example: The symmetry menu contains the Wyckoff position definitions, which
 consist of an element name and a vector.
 The hotkey equals the sort number.
 A corresponding pipe input to edit the second sort could look like
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
@2@ Co @ 2/3 1/4 ,
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

This sets the Wyckoff position definition for sort 2.
 The comma ',' is a duplicator of the value preceeding it
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
The comma also works in interactive mode.
\end_layout

\end_inset

.
 Thus
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
1/4  , 2/3 = 1/4 1/4 2/3
\end_layout

\begin_layout LyX-Code
1/4  ,,    = 1/4 , , = 1/4 1/4 1/4
\end_layout

\end_inset


\begin_inset Note Note
status collapsed

\begin_layout Plain Layout
(b) Usually one uses a well defined set of input files (created, e.g., by
 an interactive 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 session) as starting base for the pipe-mode.
\end_layout

\begin_layout Plain Layout
The file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.basis}
\end_layout

\end_inset

 thus would already contain the proper basis.
 The placeholders avoid overwriting of self consistently determined 
\begin_inset Formula $x_{0}$
\end_inset

 values from the previous run.
 
\begin_inset Newline newline
\end_inset

Consider a case where a set of converged calculations has to be restarted
 to create additional output (say bandstructure).
 Now, one does not want to destroy the converged 
\begin_inset Formula $x_{0}$
\end_inset

, while at the same time using the same pipe-files as in the previous run
 (where input was created first time).
 The only change to the pipe file in this example would be to switch-on
 the
\color none
 
\family typewriter
\color inherit
bandstructure plot
\family default
\color none
 
\color inherit
option.
 The placeholders serve this goal.
 The fixed 
\begin_inset Formula $x_{0}$
\end_inset

 are given explicitly but the free 
\begin_inset Formula $x_{0}$
\end_inset

 are untouched.
\begin_inset Newline newline
\end_inset

Some remarks on the basis set syntax.
 The string must have the form as it is displayed in interactive mode.
 It has a core, semi-core, (free) valence and polarization section.
 The sections are devided by the delimiters '
\family typewriter
:
\family default
', '
\family typewriter
/
\family default
' and '
\family typewriter
+
\family default
'.
 All three delimiters have to be used.
 (Even if the polarization section is empty, we need the final '
\family typewriter
+
\family default
'.) Blank characters do not matter between the single input units.
 Units are delimiters, orbitals and parentheses.
 The delimiters may be repeated any number of times, so a string '
\color none
 
\family typewriter
\color inherit
1s : :: (2s2p) / ...
\family default
' is permitable.
 (Imagine it as typing three times ':' at the same position in interactive
 mode.) The individual orbitals must be pairs of numbers and characters
\color none
 
\series bold
\color inherit
without
\series default
\color none
 
\color inherit
space in between.
 
\begin_inset Newline newline
\end_inset

The number of compression parameters must fit the basis definition.
 The 
\begin_inset Formula $x_{0}$
\end_inset

-paramter may be entered with any sign, since the sign is allways automatically
 adjusted to be negative for semi-core and polarization orbtials and to
 be positive for (free) valence orbitals.
 However, to have a clear syntax it is better to enter the minus sign for
 the fixed 
\begin_inset Formula $x_{0}$
\end_inset

 explicitely.
 The '
\family typewriter
*
\family default
'-placeholder should be used for the free orbitals, except for cases where
 an explicit reset to a certain starting value should be achieved.
 Make sure in such cases, that you replace these 
\begin_inset Formula $x_{0}$
\end_inset

 values by '
\family typewriter
*
\family default
' after the reset took effect (script was executed and input files were
 changed), to avoid destruction of self consistent 
\begin_inset Formula $x_{0}$
\end_inset

 on later calls to the script!!!
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
An edit-control may be activated by a search command (as in interactive
 mode).
 This is done by
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
!search-string!data
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

This will look for the first occurence of the search string in the current
 form and if this markes an editable control, it is activated and data is
 used as the control's new data.
 Multiple edit-controls, selected by search are mapped onto
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
!search-string!data1@data2@...@dataN
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

(Note: As in the previous point, the '
\family typewriter
@
\family default
' replaces the '
\family typewriter
<ENTER
\family default
>' key used in interactive mode.) As in interactive mode, the parentheses
 enclosing the hotkeys on the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

-screens are ignored in search mode.
 Example: the screen entry 
\begin_inset Quotes eld
\end_inset


\family typewriter
Conver(G)ence condit
\family default

\begin_inset Quotes erd
\end_inset

 is searched for as 
\begin_inset Quotes eld
\end_inset


\family typewriter
convergence condit
\family default

\begin_inset Quotes erd
\end_inset

.
\end_layout

\begin_layout Enumerate
An edit-control, which is a toggle in interactive mode is not toggling in
 pipe mode.
 So, if such data shall be edited in pipe mode one needs to set the value
 explictely.
 This assures a defined state of the input after completion.
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "90col%"
special "none"
height "1in"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Enumerate

\series bold
Old
\series default
: logical values may be '
\family typewriter
t
\family default
' or '
\family typewriter
f
\family default
'.
 
\series bold
Now
\series default
, the values are no longer differently represented on screen compared to
 options and can be set by '
\family typewriter
t
\family default
', '
\family typewriter
f
\family default
' or '
\family typewriter
+
\family default
', '
\family typewriter
-
\family default
'.
\end_layout

\begin_layout Enumerate
binary values take there values as they are written on screen in interactive
 mode.
 (Example: spin sorts may be '
\family typewriter
1
\family default
' or '
\family typewriter
2
\family default
')
\end_layout

\begin_layout Enumerate
Options (marked as selected by 
\family typewriter
[X]
\family default
 on screen) are selected or deselected with the values '
\family typewriter
+
\family default
' or '
\family typewriter
-
\family default
' in pipe mode
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Example:
\begin_inset Newline newline
\end_inset

To select the option 
\family typewriter
NO_SYMMETRYTEST
\family default
 in the options submenu we may use the search tool
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
!NO_SYMMETRYTEST!+
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

or to deselect it use
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
!NO_SYMMETRYTEST!-
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

The search string must be choosen to be unique in the way that it really
 selects what you want.
 It is best used only in options menus and in select boxes.
 
\series bold

\begin_inset Newline newline
\end_inset

It is strongly discouraged to activate options (the things marked with '
\family typewriter
[X]
\family default
') via the related hotkey, since these hotkeys are created automatically
 by 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 and thus may change if the version changes
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
In fact, there is a list of all possible options.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 takes this list and creates hotkeys for all of them.
 If the order of options in this list changes between different 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 versions, the mapping of hotkeys to options will naturally change as well.
 The authors try to avoid a change of the options order.
 However, there are thinkable cases when this will be nessecary!
\end_layout

\end_inset

.
 The search utility is designed exactly for the purpose of changing options.

\series default
 In select boxes the hotkeys will not change.
 However, the search utility gives better readable pipe-files.
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
clearpage
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
The alternative choices in a select box are selected by a single hotkey
 command as in
\begin_inset Newline newline
\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100line%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
...
\end_layout

\begin_layout LyX-Code
# we assume we are in the main menu here
\end_layout

\begin_layout LyX-Code
# we enter the relativistic select box (hotkey 'r' in the main menu)
\end_layout

\begin_layout LyX-Code
@r@
\end_layout

\begin_layout LyX-Code
# we select the full relativistic mode, by searching for
\end_layout

\begin_layout LyX-Code
# 'full relat', which is uniqe in this select box
\end_layout

\begin_layout LyX-Code
!full relat!
\end_layout

\begin_layout LyX-Code
# We equally could use the hotkey, off course.
\end_layout

\begin_layout LyX-Code
# Let us select it again:
\end_layout

\begin_layout LyX-Code
@f@
\end_layout

\begin_layout LyX-Code
# Now we leave the select box and go back to the main menu
\end_layout

\begin_layout LyX-Code
@x@
\end_layout

\begin_layout LyX-Code
# continue
\end_layout

\begin_layout LyX-Code
....
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\series bold
Please observe that the parentheses indicating the hotkey ( '
\family typewriter
(F)ull relativistic
\family default
' in this case) are not visible in search mode, interactive or not.
\end_layout

\begin_layout Enumerate
The last key sequence in the pipe mode must be
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
@q@
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

and must be called being in the main menu.
 (So, you need to virtually navigate back to the main menu.) This is to assure
 proper cleanup.
\end_layout

\begin_layout Section
How to set up automation
\end_layout

\begin_layout Standard
There is one pecularity.
 Suppose you created a series of input files and converged all related calculati
ons.
 Now, you want to change some settings, for instance increase the number
 of 
\begin_inset Formula $k$
\end_inset

-points, since it turned out that you had to few of them.
 You could do this with a minimal script, which only changes the number
 of subdivisions in 
\begin_inset Formula $k$
\end_inset

-space.
 Later you recognize that you need to change other settings.
 Again you could do it with a minimal script.
 The main drawback of this approach is, that you loose control over the
 changes, which have been done.
 Another point is that after a change of certain symmetry parameters some
 input data are reset to default values.
 For these reasons it is advisible, to set up the pipe file(s) always such
 that the input files are completely determined by the content of the pipe
 file.
\end_layout

\begin_layout Standard
If 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 is called within a directory containing input files it offers the content
 of these files for editing.
 This means that the state of input files depends on the previous editing.
 The following sequence of actions will assure a state that does not depend
 on previous editing.
\end_layout

\begin_layout Enumerate
Go to the symmetry menu and enter all symmetry parameters explicitely.
 (These are not so many data, so it is not a big task.)
\end_layout

\begin_layout Enumerate
Call 
\family typewriter
update
\family default
 with the '
\family typewriter
+
\family default
' hotkey! This will reset certain data of the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 (and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basis}
\end_layout

\end_inset

) files.

\color none
 
\series bold
\color inherit
Never forget this point!
\series default
\color none
 
\color inherit
Most of the settings will remain unaltered.
 All calculations of a series should belong to the same symmetry type.
 That means, the Wyckoff positions should at most change their parameters
 but the spacegroup should stay the same.
\end_layout

\begin_layout Enumerate
Go back to the main menu (hotkey '
\family typewriter
x
\family default
')
\end_layout

\begin_layout Enumerate
Call the alternate submenu action 
\family typewriter
Recreate
\family default
 (hotkey '
\family typewriter
<SPACE>e
\family default
').
 This will reset the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 to default values, which belong to the current symmetry setup.
 Remember that in pipe mode the corresponding question (
\family typewriter
Really rebuild default content ? (y/n):
\family default
) will not be asked, so you must not type '
\family typewriter
y
\family default
' or '
\family typewriter
n
\family default
' in pipe mode.
 Following the answer '
\family typewriter
y
\family default
' an informational screen will appear in interactive mode, which will be
 left with '
\family typewriter
x
\family default
'.
 This screen will be absent in pipe mode, due to the general rules above.
 That means that in interactive mode you would type the sequence '
\family typewriter
<SPACE>eyx
\family default
' to perform the rebuild, but in pipe mode the action is achieved with a
 single line
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
# assume we are in main menu
\end_layout

\begin_layout LyX-Code
# next line will call the reset action
\end_layout

\begin_layout LyX-Code
@ e@
\end_layout

\begin_layout LyX-Code
# we are back in main menu now, haveing default settings
\end_layout

\end_inset

 
\begin_inset Newline newline
\end_inset


\end_layout

\begin_layout Enumerate
Now, enter all input data, which differ from default input, except symmetry
 data.
\end_layout

\begin_layout Standard
A setup for a series of calculations may be done as follows.
\end_layout

\begin_layout Enumerate
Create interactively an initial input for your compound.
 Perform a self consistent calculation.
 Check if everything is fine.
 Converge the number of 
\begin_inset Formula $k$
\end_inset

-points (may already be done with the help of scripts, off course).
\end_layout

\begin_layout Enumerate
Set up the scripts, which create the input for the series.
 Make sure to perform every calculation in a seperate directory! After creating
 a new directory for a particular calculation of the series and before invoking
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 copy 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

  (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basis}
\end_layout

\end_inset

 for older 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 versions) from the initial calculation directory into the new directory.
 This has the advantage that the preconverged density will be available.
 As a result convergence will be much faster (in many cases) than in a calculati
on from scratch.
 This procedure makes sense as long as the parameter variation in the series
 is not to large.
 But even if so, the proposed procedure will not hurt.
 
\begin_inset Newline newline
\end_inset

(In calculation series, (e.g.
 search of the minimum of an energy surface using e.g.
 a steepest decent algorithm) where the input paramters depend on previous
 calculations, one may copy one of the latest previous calculations into
 the new directory instead using the inital calculation.)
\begin_inset Newline newline
\end_inset

Make sure that the '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{=.}
\end_layout

\end_inset

'-files are copied only, if a new directory has been created.
 (Do not overwrite converged basis or density.)
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
This means that the script, which creates the directories and the input
 should test the existence of the directory.
\end_layout

\end_inset

.
 If the script is re-run with some paramters changed, the density of the
 previous self consistent calculation should be retained!
\begin_inset Newline newline
\end_inset

If other input files are used (e.g.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basdef}
\end_layout

\end_inset

) make sure that they are copied too or that they are created by the script.
\end_layout

\begin_layout Enumerate
Run the script to create the directories with the proper input.
 Check the created input interactively, especially when new scripts are
 developed!
\end_layout

\begin_layout Enumerate
Launch all calculations in the various directories and wait for self consistence.
 Redirect output into a file, best is to allways use the same file name
 (for instance '
\family typewriter
out
\family default
').
 Check from time to time if everything runs fine.
 
\begin_inset Newline newline
\end_inset

You may modify your script such that it serves the input creation and the
 starting of the calculations.
 Or you create a separate script to launch the calculations.
 Use the specifics of your platform (may be there is a job queue).
\end_layout

\begin_layout Enumerate
Check if all calculations realy converged.
 There is a final message on completion of a calculation
\begin_inset Foot
status collapsed

\begin_layout Plain Layout
Except a bug occured.
\end_layout

\end_inset

.
 Check this.
 The final message has the structure
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
TERMINATION: Keyword : explanation
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

where keyword may be
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset

 
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100line%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring Finishedddd
\noindent

\family typewriter
Finished
\family default
 The calculation run to self consistence or a single step calculation finished.
\end_layout

\begin_layout Labeling
\labelwidthstring Finishedddd
\noindent

\family typewriter
Normal
\family default
 The calculation did what it was ment to do and achieved the goal.
 Some actions terminate the program before self consistency, and this triggers
 a normal termination.
\end_layout

\begin_layout Labeling
\labelwidthstring Finishedddd
\noindent

\family typewriter
Error
\family default
 Something happend.
 In many cases there is a cure for the problem.
\end_layout

\begin_layout Labeling
\labelwidthstring Finishedddd
\noindent

\family typewriter
Crash
\family default
 This is really a bad case.
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

The Keyword may be checked automatically with the help of unix tools.
 The explanation string gives a rough idea, what happend.
\end_layout

\begin_layout Enumerate
Have a look at example scripts in the distribution on how to extract certain
 data from the output.
\end_layout

\begin_layout Enumerate
Now, you are ready and may modify the script to change some settings and
 re-run the series if nessecary.
 Take care of all points mentioned so far.
 
\begin_inset Note Note
status collapsed

\begin_layout Plain Layout
Especially, use the placeholder syntax for the 
\begin_inset Formula $x_{0}$
\end_inset

 data, to avoid messing up converged results.
 Example: increasing the number of 
\begin_inset Formula $k$
\end_inset

-points usually needs only a few steps to achieve convergence, if started
 from a preconverged calculation.
\end_layout

\end_inset


\end_layout

\begin_layout Section
Advanced features
\end_layout

\begin_layout Standard
\begin_inset Note Note
status collapsed

\begin_layout Plain Layout
Basis equivalence classes
\end_layout

\begin_layout Plain Layout
There is the tool of basis equivalence classes for chemically very similar
 Wyckoff postitions.
 Some rules should be followed to achieve a secure automation.
 In interactive mode the equivalences are defined by typing '
\family typewriter
:
\family default
' in the 
\family typewriter
basis menu
\family default
.
 This opens a small edit-buffer, where two commands may be typed:
\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
eqm
\begin_inset space ~
\end_inset

sort1
\begin_inset space ~
\end_inset

sort2
\begin_inset space ~
\end_inset

...
\begin_inset space ~
\end_inset

sortN
\family default
 will move all 
\begin_inset Formula $N-1$
\end_inset

 sorts (given first) into the equivalence class of the 
\begin_inset Formula $N$
\end_inset

-th sort (given last), retaining the basis setting of the 
\begin_inset Formula $N$
\end_inset

-th sort.
 If some of the sorts to be moved are contained in another class, they are
 extracted from this class before moving them.
 On the screen the classes are displayed such that the sort with the smallest
 number in this class will determine the hotkey of the corresponding edit-contro
ls.
 The target sort of a move command need not nessecarily be the first sort
 of the target class.
 
\begin_inset Note Note
status collapsed

\begin_layout Plain Layout
It is possible to move into a class by using any of the sorts contained
 in the target class as target sort (last sort) in the command.
\end_layout

\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
eqx
\begin_inset space ~
\end_inset

sort1
\begin_inset space ~
\end_inset

sort2
\begin_inset space ~
\end_inset

...
\begin_inset space ~
\end_inset

sortN
\family default
 will extract the specified sorts from which ever class they are contained
 in and makes them single-membered classes.
 
\end_layout

\begin_layout Plain Layout
In pipe-mode these commands are available, but there is a subtle point,
 which may lead to errors.
 The problem is the resorting of the sorts in a class, which reduces the
 number of available hotkeys in the basis menu in a way, which may be missed
 by the user.
 The safest way to avoid this error is to 
\end_layout

\begin_layout Enumerate
extract all sorts from where ever they are.
 
\end_layout

\begin_layout Enumerate
edit the basis (at least the ones belonging to single membered classes and
 the ones which are target sorts in the following move command, but better
 define all sorts.)
\end_layout

\begin_layout Enumerate
form classes by moving
\end_layout

\begin_layout Plain Layout
To give an example lets suppose we have a compound with 8 Wyckoff positions
 with 3 very equivalent Fe atoms, which are to be treated within the same
 basis class.
 The sort numbers of these three Fe atoms shall be 2, 3 and 7, say.
 A clean way to create the basis input would be
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash
[1ex]
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100line%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout LyX-Code
# suppose, we are in the basis menu
\end_layout

\begin_layout LyX-Code
# first extract all sorts
\end_layout

\begin_layout LyX-Code
@:@ eqx 1 2 3 4 5 6 7 8
\end_layout

\begin_layout LyX-Code
# define basis for all single-membered classes and for the Fe class target
\end_layout

\begin_layout LyX-Code
# sort (number 3 in this example)
\end_layout

\begin_layout LyX-Code
@1@ ...
\end_layout

\begin_layout LyX-Code
# sort 2 is skiped since it is moved to three later
\end_layout

\begin_layout LyX-Code
@3@ ...
\end_layout

\begin_layout LyX-Code
@4@ ...
\end_layout

\begin_layout LyX-Code
@5@ ...
\end_layout

\begin_layout LyX-Code
@6@ ...
\end_layout

\begin_layout LyX-Code
# sort 7 is skiped since it is moved to three later
\end_layout

\begin_layout LyX-Code
@8@ ...
\end_layout

\begin_layout LyX-Code
# Now make the class.
 It is important that the target sort (3) is defined 
\end_layout

\begin_layout LyX-Code
# above.
 If 3 is not the last (target) sort  in the next line, than an 
\end_layout

\begin_layout LyX-Code
# undefined state may result, since sort 2 and 7 were not defined 
\end_layout

\begin_layout LyX-Code
# explicitely above!!!
\end_layout

\begin_layout LyX-Code
@:@eqm 2 7 3
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Subsection
Initial polarization, inital spin split
\begin_inset CommandInset label
LatexCommand label
name "subsec:Initial-polarization,-inital"

\end_inset


\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
initial spin polarization
\end_layout

\end_inset


\end_layout

\begin_layout Standard
Some times, you may encounter a situation where it is nessecary to repeat
 an initial spin split for a series of calculations, since for example,
 the calculations were started spin polarized with an insufficient split
 and run back to a non magnetic state.
 Instead of discarding all calculations done so far, it is better to force
 a new inital split on the pre-converged density.
 But, we face the situation that there are already 2 spin sorts in the density
 files and thus another 
\family typewriter
inital polarization
\family default
 would urge 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 to pose the question
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 Do you want to skip the possibly repeated initial spin splitting ?
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Normally, the answer would be '
\family typewriter
y
\family default
' since mostly one just forgot to switch off the 
\family typewriter
inital polarization
\family default
.
 But in our situation the answer would be '
\family typewriter
n
\family default
', which forces another split.
 (What we really want is to restart the calculations in a new attractor
 basin.) 
\end_layout

\begin_layout Standard
Now the problem is that usually the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 jobs are started in a background mode.
 In such a case there is no user to answer the question and so the job will
 crash (due to the fact that it tries to read from 
\family typewriter
stdin
\family default
, which is not present in background mode).
 If the job is not running in background it will hang and wait for the answer.
 Imagine, you started the script before weekend and come back at Monday
 and it still is waiting for the answer, or crashed.
\end_layout

\begin_layout Standard
There is a way to circumvent the problem: One provides 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 with the nessecary input on 
\family typewriter
stdin
\family default
.
 If the program is not reading from 
\family typewriter
stdin
\family default
 (since the question did not arise) the 
\family typewriter
stdin
\family default
 will just be ignored and no problems occur.
 But if the question arises the proper answer is available and the program
 continues.
 There is an easy way to do this.
\end_layout

\begin_layout Standard
In the script which actually lauches the job there will be a line like
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 2>/dev/null >out
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

We have to change it into
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 < ./+yes 2>/dev/null >out
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

or
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 cat ./+yes | 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 2>/dev/null >out
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

where the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+yes}
\end_layout

\end_inset

 has to be created before (by the script) in the directory, where 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 is running.
 This file contains a single line with the proper answer ('
\family typewriter
y
\family default
' to skip the split in allmost all cases or '
\family typewriter
n
\family default
' in the particular situation, which we discussed above.).
 The file may be created with a 
\family typewriter
here-script
\family default
 like in
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 cat <<EOF > ./+yes
\begin_inset Newline newline
\end_inset

n
\begin_inset Newline newline
\end_inset

EOF
\begin_inset Newline newline
\end_inset


\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

or with 
\family typewriter
echo
\family default
 like in
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 echo "y" > ./+yes
\end_layout

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash

\backslash

\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

So, comming back to our situation.
 To enforce the repeated spin split we would (in the script) switch on the
 
\family typewriter
inital polarization
\family default
 and we would put an '
\family typewriter
n
\family default
' into the file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+yes}
\end_layout

\end_inset

.
 After a succesful split (means after the re-started calculations passed
 the splitting), we should imediatly replace the '
\family typewriter
n
\family default
' by an '
\family typewriter
y
\family default
' and and switch off the
\color none
 
\family typewriter
\color inherit
inital polarization
\family default
\color none
 
\color inherit
in the script, to avoid an unwanted destruction of the now hopefully correctly
 converged results.
\end_layout

\begin_layout Standard
In fact one should allways use this construct, just in case, that one forgot
 to switch off the 
\family typewriter
inital polarization
\family default
.
\end_layout

\begin_layout Standard
Some people will know the unix command 
\family typewriter
yes
\family default
, which will do a similar job as the file construct.
 However, in practical applications we often met the situation, where this
 command was not available in a job-queue environment.
 Therefore, we decided to use the file trick.
\end_layout

\begin_layout Section
Example
\end_layout

\begin_layout Standard
We give an example script here, which uses basic features explained above.
 It is contained in the distribution directory (in case of default installation
 something like 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{FPLO/FPLO
\backslash
fullversion}
\end_layout

\end_inset

) under
\color none
 
\color inherit

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{DOC/Scripting
\backslash
_example/}
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbstart
\end_layout

\end_inset


\begin_inset CommandInset include
LatexCommand lstinputlisting
filename "../Scripting_example/fscript"
lstparams "basicstyle={\\ttfamily},columns=fullflexible"

\end_inset


\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
cbend
\end_layout

\end_inset


\end_layout

\begin_layout Standard
To test the script, copy the directory 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{Scripting
\backslash
_example}
\end_layout

\end_inset


\color none
 
\color inherit
(including the subdirectory
\color none
 
\color inherit

\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
file{SC}
\end_layout

\end_inset

) to an appropriate place, change into the copy and edit the variables
\color none
 
\family typewriter
\color inherit
FPLO
\family default
\color none
 
\color inherit
and
\color none
 
\family typewriter
\color inherit
FEDIT
\family default
\color none
 
\color inherit
in
\color none
 
\color inherit

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{fscript}
\end_layout

\end_inset


\color none
 
\color inherit
to point to the fully qualified executable names of your instalation.
 Make sure that the
\color none
 
\family typewriter
\color inherit
PATH
\family default
\color none
 
\color inherit
is properly set, so that the executables may be called in your environmet.
\end_layout

\begin_layout Standard
Then execute
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 ./fscript
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

and answer '
\family typewriter
y
\family default
'.
 The directory structure described at the end of the script should have
 been created now.
 Next execute
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 ./fscript -r
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

and answer '
\family typewriter
y
\family default
'.
 Now the calculation is running in sequence.
 Wait for it to finish.
 Test convergence via
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 grepfplo -p a0= -m it
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Check termination status via
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 grepfplo -p a0= -m term
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Collect total energies in file named '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{e}
\end_layout

\end_inset

' via (done in the script with option 
\family typewriter
-r
\family default
)
\begin_inset Newline newline
\end_inset


\begin_inset Box Frameless
position "c"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1pt"
height_special "totalheight"
thickness "0.4pt"
separation "3pt"
shadowsize "4pt"
framecolor "black"
backgroundcolor "none"
status open

\begin_layout Labeling
\labelwidthstring 00.00.0000

\family typewriter
\begin_inset space ~
\end_inset

 grepfplo -p a0= -m EE | tee e
\end_layout

\end_inset


\bar under

\begin_inset Newline newline
\end_inset


\bar default
Plot file '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{e}
\end_layout

\end_inset

' with e.g.
 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset


\family default
 if you want to.
 
\end_layout

\begin_layout Standard
The old scripts '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{gr..}
\end_layout

\end_inset

' are part of the installation and should be available if your installation
 procedure succeeded.
 But now you can use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
grepfplo{}
\end_layout

\end_inset

 instead.
\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout

%
\backslash
markboth{}{
\backslash
rightmark}
\end_layout

\begin_layout Plain Layout

%
\backslash
markright{}
\end_layout

\begin_layout Plain Layout

%
\backslash
cleardoublepage
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
renewcommand{
\backslash
theHchapter}{A
\backslash
arabic{chapter}}
\end_layout

\begin_layout Plain Layout


\backslash
renewcommand{
\backslash
theHsection}{A
\backslash
arabic{section}}
\end_layout

\end_inset


\end_layout

\begin_layout Section
\start_of_appendix
Summary of Changes
\end_layout

\begin_layout Description
FPLO22,
\begin_inset space ~
\end_inset

Release
\begin_inset space ~
\end_inset

62:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
General:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
A bug in the optics module was found and fixed, which leads to too few tensor
 components (
\begin_inset Formula $\mathrm{Im}\varepsilon_{ij}\left(\omega\right)$
\end_inset

) being written to the file 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
filei{+imeps}
\end_layout

\end_inset

.
 This bug affected monoclinic and triclinic lattices, in which case the
 error was quite obvious.
\end_layout

\begin_layout Enumerate
For broadening BZ-integration methods the free energy and the extrapolated
 energy are additionally printed to the output now.
 See Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Total-energy"
plural "false"
caps "false"
noprefix "false"

\end_inset

.
\end_layout

\begin_layout Enumerate
The (modified) Becke-Johnson xc-potential has been implemented, Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Becke-Johnson-(BJ06)-and"
plural "false"
caps "false"
noprefix "false"

\end_inset

.
\end_layout

\begin_layout Enumerate
An option to adjust the accuracy of the numerical three-center-integrals
 was added to the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 
\family typewriter
Numerics
\family default
 submenu (see Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Hamilton-matrix-elements"
plural "false"
caps "false"
noprefix "false"

\end_inset

).
\end_layout

\begin_layout Enumerate
The total gap, the mBJ-parameters (
\begin_inset Formula $g_{\mathrm{mBJ}}$
\end_inset

, 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

) and the broadening-corrected and free energy are grep-able via 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout

grepfplo{}
\end_layout

\end_inset

.
 Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Total-energy"
plural "false"
caps "false"
noprefix "false"

\end_inset

 and 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:grepfplo"
plural "false"
caps "false"
noprefix "false"

\end_inset

.
\end_layout

\end_deeper
\begin_layout Enumerate
Input: 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
The basis can be extended/modified in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 menu 
\family typewriter
\series bold
B
\series default
asis
\family default
.
 See Chapter 
\begin_inset CommandInset ref
LatexCommand ref
reference "chap:Basis"
plural "false"
caps "false"
noprefix "false"

\end_inset

.
 The file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basdef}
\end_layout

\end_inset

 is no longer the standard way of extending the basis.
 For non-standard modifications 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basdef}
\end_layout

\end_inset

 can be manipulated via 
\family typewriter
pyfplo.fploio.Basis
\family default
 (
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

).
\end_layout

\begin_layout Enumerate
A new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 submenu 
\family typewriter
XC-options
\family default
 was added for setting adjustable parameters of xc-functionals.
 The mBJ-like potentials (Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Becke-Johnson-(BJ06)-and"
plural "false"
caps "false"
noprefix "false"

\end_inset

) have parameter 
\begin_inset Formula $c_{\mathrm{mBJ}}$
\end_inset

, which is determined self-consistently.
 For pre-converging calculations or for other reasons this parameter can
 be set constant in this submenu.
\end_layout

\end_deeper
\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 (see 
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

)
\end_layout

\begin_deeper
\begin_layout Enumerate
We added 
\family typewriter
pyfplo.fploio.Basis
\family default
 and related classes to manipulate the basis on low level
\end_layout

\begin_layout Enumerate
We added 
\family typewriter
pyfplo.fploio.OutGrep
\family default
 to grep 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 output from scripts, including the list of sites.
\end_layout

\begin_layout Enumerate
We added the list of elements: 
\family typewriter
pyfplo.common.c_elements
\family default
 and 
\family typewriter
pyfplo.slabify.c_elements
\family default
.
\end_layout

\begin_layout Enumerate
We added 
\family typewriter
pyfplo.fedit.basis
\family default
 related to the corresponding new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 submenu.
\end_layout

\begin_layout Enumerate
We added 
\family typewriter
pyfplo.fedit.xcoptions
\family default
 related to the corresponding new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 submenu.
\end_layout

\begin_layout Enumerate
We added the THCI-settings to 
\family typewriter
pyfplo.fedit.numerics
\family default
 related to the corresponding new 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 
\family typewriter
Numerics
\family default
 submenu settings.
\end_layout

\begin_layout Enumerate
Several 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 examples were added.
\end_layout

\end_deeper
\end_deeper
\begin_layout Description
FPLO19,
\begin_inset space ~
\end_inset

Release
\begin_inset space ~
\end_inset

60:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
General
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
A bug in the creation of high symmetry points has been fixed.
 This affects simple trigonal systems, which unfortunately where showing
 the high symmetry points of simple tetragonal.
 
\end_layout

\end_deeper
\begin_layout Enumerate
Input:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
In 
\begin_inset Formula $Z_{2}$
\end_inset

 mode the symmetry operator eigenfunctions are written to output.
\end_layout

\begin_layout Enumerate
A new k-mesh creation routine has optionally been added.
 It allows to pick isotropic subdivisions for centered lattices (of course
 still with symmetry restrictions, where they apply, e.g.
 in bct: Na=Nb but now Nc!=Na is possible) The option is in the main 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 menu, hotkey M.
 See Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:SCF-k-mesh"

\end_inset

.
\end_layout

\begin_layout Enumerate
In both k-mesh creation routines a subdivision of 0 triggers automatic subdivisi
on.
 See main 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 menu help screen for explanation.
 See Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "sec:SCF-k-mesh"

\end_inset

.
\end_layout

\end_deeper
\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset


\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
The 
\family typewriter
export
\family default
 button in the symmetry menu of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 has now a cif-export option.
\end_layout

\begin_layout Enumerate
The symmetry operations can be visualized in structure mode.
 
\end_layout

\begin_layout Enumerate
The high symmetry points in the Fermi-surface module are classified according
 to symmetry.
\begin_inset Newline newline
\end_inset

Points, lines and optionally planes and general points are available.
\end_layout

\begin_layout Enumerate
A multitude of zooming, moving and rotation features have been added in
 the View menu.
\end_layout

\end_deeper
\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset


\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 can now be create as a python3 package.
 In FPLO/PYTHON execute:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code
make python3
\end_layout

\begin_layout Standard
to make it.
\end_layout

\end_deeper
\begin_layout Enumerate
The Berry curvature in 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 is now corrected for lack of symemtry.
 This is achieved by adding an approximation of the position operator matrix
 elements.
 The result for the periodic gauge has proper symmetry and does not change
 topological properties.
 
\family typewriter
hamAtKPoint
\family default
 can be forced to return the relative gauge (
\family typewriter
gauge='forcerelative'
\family default
) if 
\family typewriter
makedhk==True
\family default
.
 The 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 interface for Wannier centers (TI) has now an option to use the relative
 gauge with proper correction terms, which yields properly symmetric Wannier
 center curves.
 The topological indices should not be affected.
 
\end_layout

\begin_layout Enumerate
The whole 
\family typewriter
=.
\family default
-file content can be scanned into a json file.
 See 
\begin_inset Flex URL
status collapsed

\begin_layout Plain Layout

../pyfplo/Examples/fploio/equaldot2json
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
Mirror Chern numbers are implemented.
 See 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
The symmetry operators of Wannier function Bloch sums and operators are
 accesible.
 See 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

 and the example script 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/Examples/slabify/symmetryops
\end_layout

\end_inset

 , which checks symmetries and demonstrates usage.
\end_layout

\begin_layout Enumerate
The 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

 module 
\family typewriter
FPLOInput
\family default
 has a cif-file import option with optional symmetry determination function
 called 
\family typewriter
structureFromCIFFile
\family default
.
 See 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

.
\end_layout

\end_deeper
\begin_layout Enumerate
Wannier function module
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
There is an 
\family typewriter
automode
\family default
 option in the 
\family typewriter
wanniertools
\family default
 to create automatically all Wannier functions for the valence sector or
 for all semi-core and valence orbitals.
 See 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

 and Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:WFKeywords"

\end_inset

.
\end_layout

\begin_layout Enumerate
The xc-field (option 
\family typewriter
makexcfield
\family default
 in 
\family typewriter
hamAtKPoint
\family default
 and 
\family typewriter
savebfield
\family default
 in 
\family typewriter
WanDefCreator
\family default
) can be obtained as a separate operator in 
\family typewriter
+hamdata
\family default
 and hence 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

.
 See 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

 and Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:WFKeywords"

\end_inset

.
\end_layout

\begin_layout Enumerate
The position operator (basis connection and curvature) (option 
\family typewriter
makebasisconnection
\family default
 in 
\family typewriter
hamAtKPoint
\family default
 and option 
\family typewriter

\begin_inset Newline newline
\end_inset

savepositionoperator
\family default
 in 
\family typewriter
WanDefCreator
\family default
) can be obtained as a separate operator in 
\family typewriter
+hamdata
\family default
 and hence 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
pyfplo{}
\end_layout

\end_inset

.
 See 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

 and Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:WFKeywords"

\end_inset

.
 Example: 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/Examples/slabify/Fe/SP/slabify/AHC/README
\end_layout

\end_inset

.
\end_layout

\end_deeper
\end_deeper
\begin_layout Description
FPLO18:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Input:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
The file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.sym}
\end_layout

\end_inset

 has been removed.
 All functionality including symmetry updates are based on 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 now.
\end_layout

\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 is now tightly bound to the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 version.
 This means that it is hard linked against the input management libraries
 of the corresponding version.
 The option 
\family typewriter
-p
\family default
 has been removed.
 
\end_layout

\begin_layout Enumerate
The new symmetry treatment is more general.
 Old projects and new projects may not be compatible.
 Especially site coordinates might be different (although equivalent), which
 matters for 
\family typewriter
difvecs
\family default
 in 
\family typewriter
=.wandef
\family default
 and 
\family typewriter
=.bwdef
\family default
.
\begin_inset Newline newline
\end_inset

This should not affect completely new projects.
\begin_inset Newline newline
\end_inset

Topological invariants for inversion symmetric systems might look different:
 we print the invariants after each Kramers pair.
 The new symmetry module can contain trivial shifts in the non-symmorphic
 translations (compared to the old symmetry module).
 Such shifts can lead to sign changes of the 
\begin_inset Formula $\delta_{i}$
\end_inset

 at the TRIM points.
 If the changes take place inside a fourfold degenerate manifold with mixed
 parities (for some non-symmorphic space group irreps on the zone boundary)
 this sign change is not applied in the old order.
 Hence, the printed invariants change.
 However, in this case they do not have a meaning (no gap).
 So, no harm done.
 
\end_layout

\end_deeper
\begin_layout Enumerate
Wannier function module: 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
spin-mixed relativistic Wannier functions are possible
\end_layout

\begin_layout Enumerate
individual local spin axes can be defined for each projector (see Sec.
\begin_inset space ~
\end_inset


\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:WFKeywords"

\end_inset

)
\end_layout

\begin_layout Enumerate
real space representation of WFs can be loaded into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 (see below).
\end_layout

\begin_layout Enumerate
new output file +hamdata for use in pyfplo.slabify (see below).
\end_layout

\end_deeper
\begin_layout Enumerate
dHvA module added.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:dHvA-Module"

\end_inset

.
\end_layout

\begin_layout Enumerate
Z2 invariants for non-centro symmetric topological insulators added.
 See examples section in 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
Python module to manipulate input added (useful for scripting).
 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../pyfplo/pyfplo.pdf
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
Slabify added.
 This is a python interface, which allows to map a Wannier function model
 (or hand written tight binding model) onto an ideal finite or semi infinite
 slab (or other less important structures).
 It can calculate the band structure (finit slab) or surface spectral density
 (semi infinite).
 It also has options for Weyl semi metals and topological invariants.
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:TI-Module"

\end_inset

.
\end_layout

\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset


\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
python bindings for scripting of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfbp{}
\end_layout

\end_inset

.
 (The old native scripting is still there.) See Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:xfbp"

\end_inset

.
\end_layout

\begin_layout Enumerate
a dens-plot mode which plots things like spectral densities (pixelized data).
\end_layout

\end_deeper
\begin_layout Enumerate
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
More space group settings.
\end_layout

\begin_layout Enumerate
A global cell rotation to keep a certain cell orientation after cell transformat
ions.
\end_layout

\begin_layout Enumerate
Symmetry/cell manipulation tools.
\end_layout

\begin_layout Enumerate
A cif-file importer.
\end_layout

\begin_layout Enumerate
Atom labels via the 
\family typewriter
Plot\SpecialChar menuseparator
Labels
\family default
 dialog.
\end_layout

\begin_layout Enumerate
It can now load Wannier functions and grid-plot data.
 For this purpose the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{wfdata...}
\end_layout

\end_inset

 files have a header now.
 Similarily, the grid-output files 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{grid
\backslash
_...}
\end_layout

\end_inset

have a different name (no leading plus) and a header.
 The opendx files are now only created when special options are set.
 See e.g.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:WFGridplot"

\end_inset

, 
\begin_inset CommandInset ref
LatexCommand vpageref
reference "par:grid_dens"

\end_inset

 and 
\begin_inset CommandInset ref
LatexCommand vpageref
reference "par:wfdata"

\end_inset

.
\end_layout

\end_deeper
\end_deeper
\begin_layout Description
FPLO14:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate

\series bold
Internally a correction for diverging non-spherical density parts in scalar
 relativistic calculations was added, which leads to slightly changed total
 energies as compared to previous 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo{}
\end_layout

\end_inset

 versions.
 
\end_layout

\begin_layout Enumerate
Multiple compilation branches possible (
\family typewriter
install/MMakefile 1
\family default
).
 See Sec.
 
\begin_inset CommandInset ref
LatexCommand pageref
reference "sec:Version-control"

\end_inset

.
\end_layout

\begin_layout Enumerate
New tools, see Sec.
 
\begin_inset CommandInset ref
LatexCommand pageref
reference "sec:Program-structure"

\end_inset

.
\end_layout

\begin_layout Enumerate
The basis can be changed.
 
\begin_inset CommandInset ref
LatexCommand pageref
reference "par:The-default-basis"

\end_inset


\end_layout

\begin_layout Enumerate
Density mapping: Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Density-mapper"

\end_inset


\end_layout

\begin_layout Enumerate
New input files, some changes of old input files into 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 menus: Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Files"

\end_inset


\end_layout

\begin_layout Enumerate
Band unfolding: Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Unfold-editor"

\end_inset

, Chap 
\begin_inset CommandInset ref
LatexCommand ref
reference "chap:unfolding"

\end_inset


\end_layout

\begin_layout Enumerate
Molecular/Individual band weights: Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Molecular/individual-band-weight"

\end_inset


\begin_inset Index idx
status open

\begin_layout Plain Layout
band weights
\end_layout

\end_inset


\end_layout

\begin_layout Enumerate
Optics: Sec.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:foptics"

\end_inset


\end_layout

\begin_layout Enumerate
Output of energy and band resovled real space densities/wave functions for
 plotting.
 (See 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 
\family typewriter
GRID OUTPUT
\family default
 submenu)
\end_layout

\begin_layout Enumerate
\begin_inset Formula $Z_{2}$
\end_inset

 invariant for topological insulators with inversion centers.
 This can be found in an 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

submenu.
\end_layout

\begin_layout Enumerate
Reduced exchange field (LxSDA, GGAx).
 This can be found in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 menu.
\end_layout

\begin_layout Enumerate
Fixed-spin-moment works now in full-relativistic mode.
 Note, that this is not as stable as in non-full-relativistic settings due
 to the fact that spin is not a good quantum number in full-relativistic
 mode, which requires an iterative scheme for full-relativistic FSM.
\end_layout

\begin_layout Enumerate
The charging has enhanced options.
 Now, one can use Virtual Crystal Approximation (VCA), molecular ionicities
 (for molecules) and a jellium model for 3D-solids.
 The old files 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.atcharge}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.mol
\backslash
_charge}
\end_layout

\end_inset

 have been removed and placed into an 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

submenu.
 Data of these files are transfered to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.in}
\end_layout

\end_inset

 on version update.
\end_layout

\begin_layout Enumerate
The production of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{bravais.ps}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{primitive.ps}
\end_layout

\end_inset

 is discontinued, due to the availability of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo{}
\end_layout

\end_inset

.
\end_layout

\begin_layout Enumerate
The file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.coeff}
\end_layout

\end_inset

 has been turned into the switch 
\family typewriter
Output +coeff file
\family default
 in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit{}
\end_layout

\end_inset

 bandstructure submenu.
\end_layout

\begin_layout Enumerate
Full relativistc LSDA+U (but still very bad convergence)
\end_layout

\begin_layout Enumerate
Note, that we changed the table for the onsite orbital momentum to show
 entries for each site not each sort.
 This is repetitive information, but more consistent with other tables.
\end_layout

\end_deeper
\begin_layout Description
2009:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Geometry optimization of internal parameters (Wyckoff positions) via forces.
\end_layout

\begin_layout Enumerate
Flexible grid output of density, spin-density and potential for visualization.
 (Now, in an 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fedit
\backslash

\end_layout

\end_inset

 sub-menu and with 
\family typewriter
opendx
\family default
 output.
\end_layout

\begin_layout Enumerate
Increased performance for larger cells and heavier atoms.
\end_layout

\end_deeper
\begin_layout Description
2008:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Generalized Gradient Approximation (GGA).
\end_layout

\begin_layout Enumerate
Scalar relativistc version in Koelling Harmon style
\end_layout

\begin_layout Enumerate
Finite nucleus has been implemented for upcoming use with EFG calculations.
\end_layout

\begin_layout Enumerate
Re-implementation of VCA.
\end_layout

\begin_layout Enumerate
Test version of Wannier functions implemented.
\end_layout

\end_deeper
\begin_layout Description
2007: 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Currently the basis is predefined.
 The user is not expected to have to change the basis.
\end_layout

\begin_layout Enumerate
The basis is fixed, therefore the old basis optimization is discontinued.
\end_layout

\begin_layout Enumerate
New potential construction and local orbital integration with higher accuracy.
\end_layout

\begin_layout Enumerate
Molecule/Cluster extension.
\end_layout

\begin_layout Enumerate
Major rewrite of the code.
\end_layout

\begin_layout Enumerate
Forces, but not geometry optimization modeul yet
\end_layout

\end_deeper
\begin_layout Description
01.07.2005:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.ldos}
\end_layout

\end_inset

 is obsolete now, added to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 menu
\end_layout

\begin_layout Enumerate
automatic Ewald parameter and Fourier component choice implemented
\end_layout

\begin_layout Enumerate
Orbital moment output for full-relativistic calculations
\end_layout

\begin_layout Enumerate

\series bold
Experimental:
\series default
 Core-confinement for 
\begin_inset Formula $4f$
\end_inset

-systems
\end_layout

\begin_layout Enumerate
minor changes in atom potential to increase stability.
\end_layout

\end_deeper
\begin_layout Description
01.07.2004: 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Full relativistic mode implemented (not for CPA and LSDA+U).
\end_layout

\begin_layout Enumerate
New internal mesh settings for increased accuracy.
\end_layout

\begin_layout Enumerate
Accuracy improvements in various places.
\end_layout

\begin_layout Enumerate
CPA and LSDA+U work together (not full relativistic).
\end_layout

\begin_layout Enumerate
Basis orbital grouping implemeted for enhanced stability and avoiding of
 fixed 
\begin_inset Formula $x_{0}$
\end_inset

.
\end_layout

\begin_layout Enumerate
Large-scale code restructuring in symmetry treatment in order to implement
 the full relativistic mode.
\end_layout

\begin_layout Enumerate
Format of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

 hanged.
 
\end_layout

\end_deeper
\begin_layout Description
03.03.2003:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
New shape function implemented, which should make voronoi cell merging obsolet.
 This has an influence on the total energy within the mHartree range.
\end_layout

\begin_layout Enumerate
New spherically averaged crystal potential (orbital calculation) introduced,
 which now is the default.
 This changes the basis definition and therefore the values of the optimum
 
\begin_inset Formula $x_{0}$
\end_inset

.
 It results in a change of total energies.
 For 3d metals the new basis is a bit worse than the old.
 However, inclusion of 4d polarization states will, as before, converge
 the basis to a high degree.
 For more open structures like oxides the new basis scheme is more stable
 and in many cases better.
\end_layout

\begin_layout Enumerate
CPA implemented.
\end_layout

\begin_layout Enumerate
LSDA+U implemented.
\end_layout

\end_deeper
\begin_layout Description
31.
\begin_inset space ~
\end_inset

Oct.
\begin_inset space ~
\end_inset

2002:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
A single step calculation (niter=1) will not overwrite the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.dens}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.basis}
\end_layout

\end_inset

 files
\end_layout

\begin_layout Enumerate
A bug in the symmetrytest is fixed.
\end_layout

\begin_layout Enumerate
Enhanced accuracy in the twocenter integrals.
\end_layout

\end_deeper
\begin_layout Description
10.
\begin_inset space ~
\end_inset

Jun
\begin_inset space ~
\end_inset

2002:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Change in scalar relativistic definition.
 (Tiny total energy differences < 1 mHa expected.
 )
\end_layout

\begin_layout Enumerate
Kinetic energy correction due to finit radius of orbitals added.
 Changed results expected, if the basis contains orbitals with large non-vanishi
ng derivative at the outermost mesh point.
\end_layout

\end_deeper
\begin_layout Description
06.
\begin_inset space ~
\end_inset

May
\begin_inset space ~
\end_inset

2002:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Bugfix for COMPAQ-fort Linux-alpha compiler in bzone.f90.
\end_layout

\end_deeper
\begin_layout Description
12.
\begin_inset space ~
\end_inset

Mar
\begin_inset space ~
\end_inset

2002:
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
Definition of empty sites changed: The addition of empty sites to a normal
 structure will no more change the basis definition of the normal atoms.
 Thus, the addition of empty sites has to lower the total energy (which
 was not the case before)!
\end_layout

\begin_layout Enumerate
Total crystal density may be output using a grid definition file 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
filei{=.densgrid}
\end_layout

\end_inset

.
 See Section 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Files"

\end_inset

.
\end_layout

\end_deeper
\begin_layout Section
FAQ
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: How can one use existing input files with different versions of 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

?
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: Updating is simple, just call the newer 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

.
 It will update the input files.
 Then continue with the corresponding 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

.
\begin_inset Newline newline
\end_inset

For downgrading see Chapter 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Version-control"

\end_inset

.
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: I started 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 and got the message
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code
error(ReadPCTable): Cannot find entry definition file 
\begin_inset Newline newline
\end_inset

 '+fedit'!
\begin_inset Newline newline
\end_inset

 It should be in the local tmp directory '+tmp'!
\end_layout

\begin_layout LyX-Code
 One can overwrite the location using option -ef filename.
\end_layout

\begin_layout LyX-Code

\end_layout

\begin_layout LyX-Code
 Possible reason: 
\end_layout

\begin_layout LyX-Code
        1) the executable '...fplo...' is not running correctly
\end_layout

\begin_layout LyX-Code
           or just does not exist!
\begin_inset Newline newline
\end_inset

        ....
\end_layout

\end_deeper
\begin_layout Labeling
\labelwidthstring QQ
A: Make sure that the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 executable (of the same version as 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset

) is within the 
\family typewriter
PATH
\family default
 (shell environment variable).
 Another possible source of the error is that the directory or some of the
 relevant files are write protected.
 If the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 executable is really not running (some linked libraries not found), just
 run 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 by hand on command line and see what happens.
 Be aware of the fact that 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 will automatically try to execute the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 executable using the fully qualified name (with the 'version-release' and
 architecture-suffix, like 
\family typewriter
fplo
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fullversion{}
\end_layout

\end_inset


\family default
-x86_64).
 It will not use the generic name 
\family typewriter
fplo
\family default
.
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: How can I save memory?
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
The number of 
\family typewriter
occupied bands
\family default
 can be specified in the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fedit
\backslash
 
\end_layout

\end_inset

 main menu.
 Read the help screens for this variable.
 This does 
\series bold
not
\series default
 work for CPA.
\end_layout

\begin_layout Enumerate
For large compounds the number of 
\begin_inset Formula $k$
\end_inset

-points in the Brillouin zone may be reduced.
 (Convergence with the number of 
\begin_inset Formula $k$
\end_inset

-points has always to be testet!)
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\end_deeper
\begin_layout Labeling
\labelwidthstring QQ
Q: I want to make an antiferromagnetic calculation\SpecialChar ldots

\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: You will need two 
\family typewriter
spin sorts
\family default
 and have to set the 
\family typewriter
initial polarization
\family default
 to '
\family typewriter
t
\family default
'.
 
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
initial spin polarization
\end_layout

\end_inset

Then there is a submenu (press 
\family typewriter
<SPACE>
\family default
 
\family typewriter
i
\family default
), which allows to set the value of the 
\family typewriter
inital spinsplit
\family default
.
 Choose the same absolute value with opposite sign for the atoms, which
 are antiferromagnetically ordered.
 Set zero for atoms, which by symmetry must have zero moment.
 To assure zero total moment you may use the FSM method with a total 
\family typewriter
spin moment
\family default
 of zero.
 
\begin_inset Newline newline
\end_inset

Note, that in the current implementation equivalent atoms with opposite
 magnetic moments have to be put on different Wyckoff positions.
 This is one of the rare occasions where the code does not make full use
 of symmetry.
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: I want to plot the real space density or potential\SpecialChar ldots

\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: Use the grid-oputput sub-menu.
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Standard
\begin_inset Note Greyedout
status open

\begin_layout Plain Layout

\series bold
Obsolete since version 9.00.

\series default
 See description of file 
\family typewriter
=.densgrid
\family default
\color none
 
\series bold
\color inherit

\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
files!=.densgrid
\end_layout

\end_inset


\series default
in Chapter 
\begin_inset CommandInset ref
LatexCommand ref
reference "sec:Files"

\end_inset

.
 The output is performed after the potential calculation in each iteration
 cycle (otherwise the potential is not yet defined).
 Use a plot program of your choice to visualize the data (e.g.
 opendx).
\end_layout

\end_inset


\end_layout

\end_deeper
\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 cannot allocate memory.
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: Ask the system administrator to increase the limits of stack, heap and
 data size of a user job.
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 jobs like other band structure programs need a lot of memory.
 The memory consumption is proportional to the number of 
\begin_inset Formula $k$
\end_inset

-points in the irreducible Brillouin zone, which in turn usually is proportional
 to the inverse of the number of atoms.
 You should check the number of 
\begin_inset Formula $k$
\end_inset

-points you really need to solve the physical question.
 
\begin_inset Note Note
status collapsed

\begin_layout Plain Layout
For huge cells sometimes one may drop polarization states (this results
 in reduced accuracy, off course.).
\end_layout

\end_inset


\begin_inset Newline newline
\end_inset

Use number of 
\family typewriter
occupied bands
\family default
 to decrease memory usage!
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: How can I see the progress of the calculation?
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: Assumed that you re-directed the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\backslash
 
\end_layout

\end_inset

 output into a file, use the unix command: 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout LyX-Code
grep "last deviation" fplo_outfile 
\family roman
(for the self consistency)
\end_layout

\begin_layout LyX-Code
grep "dev=" fplo_outfile 
\family roman
(for the force iteration)
\end_layout

\begin_layout LyX-Code
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
xfplo
\backslash
 
\end_layout

\end_inset

-oi 
\family roman
(set output file name in interface if needed)
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout

\family roman
programs!xfplo
\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\end_deeper
\begin_layout Labeling
\labelwidthstring QQ
Q: I want to use 
\family typewriter
less
\family default
, 
\family typewriter
grep
\family default
, 
\family typewriter
vi
\family default
 or other unix tools to work with the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset

-files having a name '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+...}
\end_layout

\end_inset

'.
 It does not work!
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: Many (new) unix tools will interprete the '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset

' sign as an option flag.
 To use these tools with '
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+}
\end_layout

\end_inset

'-files, specify 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{./+file}
\end_layout

\end_inset

 instead 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
file{+file}
\end_layout

\end_inset

 on command line!
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: I have started a spinpolarized calculation but the result is not spin
 polarized.
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: The symmetry between both spin directions has to be broken by hand.
 Set the 
\family typewriter
initial polarization
\family default
 to '
\family typewriter
t
\family default
'.
 
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
initial spin polarization
\end_layout

\end_inset

You can set the amount of the initial split in the alternative submenu 
\family typewriter
Initial spinsplit
\family default
.
 
\begin_inset Newline newline
\end_inset


\series bold
Attention:
\series default
 If there are already two spin sorts in the density file, the program will
 ask if the splitting shall be skipped (which is correct in most cases).
 However, in the case discussed in paragraph 
\begin_inset CommandInset ref
LatexCommand ref
reference "subsec:Initial-polarization,-inital"

\end_inset

 a resplit was intended.
 If the job runs in background, it will abort as soon as the question has
 to be answered since a background job has normally no standard input to
 read from.
\end_layout

\begin_layout Standard
\begin_inset VSpace bigskip
\end_inset


\end_layout

\begin_layout Labeling
\labelwidthstring QQ
Q: I have started a spinpolarized calculation with initial spin split 
\begin_inset Index idx
status collapsed

\begin_layout Plain Layout
initial spin polarization
\end_layout

\end_inset

and the iteration jumps around.
\end_layout

\begin_layout Labeling
\labelwidthstring QQ
A: May be the attractor regions for the polarized and for the non polarized
 solutions are selected in consecutive iteration steps and so it jumps.
 Depending on the given situation 
\begin_inset Separator latexpar
\end_inset


\end_layout

\begin_deeper
\begin_layout Enumerate
one may try to increase the initial spin split.
 
\end_layout

\begin_layout Enumerate
the iteration-mixing may be too large.
 Got to alt-submenu 
\family typewriter
iteration
\family default
 and decrease it.
\end_layout

\begin_layout Enumerate
use FSM to preconverge near the expected moment and release the FSM condition
 after convergence of the FSM calculation.
\end_layout

\begin_layout Enumerate
use FSM to scan to whole 
\begin_inset Formula $E\left(M\right)$
\end_inset

 curve (expensive, but sometimes the only way).
\end_layout

\end_deeper
\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
clearpage
\backslash
phantomsection
\backslash
addcontentsline{toc}{chapter}{Bibliography}
\end_layout

\end_inset


\begin_inset CommandInset bibtex
LatexCommand bibtex
btprint "btPrintCited"
bibfiles "ref"
options "plain"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
clearpage
\end_layout

\begin_layout Plain Layout

%
\backslash
cleardoublepage 
\end_layout

\begin_layout Plain Layout


\backslash
phantomsection
\end_layout

\begin_layout Plain Layout


\backslash
addcontentsline{toc}{chapter}{
\backslash
indexname}
\end_layout

\end_inset


\begin_inset CommandInset label
LatexCommand label
name "sec:Index"

\end_inset


\begin_inset CommandInset index_print
LatexCommand printindex
type "idx"
name "Index"
literal "true"

\end_inset


\end_layout

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout

%
\backslash
addcontentsline{toc}{chapter}{
\backslash
indexname}
\end_layout

\end_inset


\end_layout

\end_body
\end_document
