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version
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-
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Getting Started
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\series bold
Manuel Richter & Klaus Koepernik
\series default

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\series bold
Oleg Janson & Helge Rosner
\series default

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today
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 m.richter@ifw-dresden.de
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 janson@cpfs.mpg.de 
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\begin_layout Standard
In this little primer, you will be explained how to run 
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{}
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 on one of the simplest possible systems, 
\emph on
fcc
\emph default
 aluminum.
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It is presumed that you have installed 
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{}
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 in a UNIX-derived environment.
 All necessary keystrokes are given, together with a short explanation.
 Moreover, screenshots are included every now and then.
 They should give you the doubtlessness that everything is correct when
 you go through the exercise on your own platform.
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\begin_layout Standard
In the present example, we will hardly change the default input settings.
 Even the element and the lattice structure are pre-defined.
 Nonetheless, you should be reminded of our recommendation to include all
 changes of the default input settings and the version number in any publication
 of 
\noun on
Fplo
\noun default
 results.
 In many cases, this will only be the chemical composition, the lattice
 structure and the chosen lattice parameters.
 Such information is usually given in the publication anyway.
 You may also choose to work with another 
\begin_inset Formula $\mathbf{k}$
\end_inset

-mesh or change the numerics.
 
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%or select a basis
\end_layout

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%set treatment different from the default optimization.
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If you enter such information in your publication, everybody who has 
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 at hand will be able to repeat your calculation and convince himself of
 the result.
 This is what one may understand as a 
\series bold
reproducible computer experiment
\series default
.
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Now, open a terminal at your computer and go ahead! What we learn in this
 getting started lesson is 
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% to run calculations within different $
\backslash
mathbf{k}$-meshes,
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to calculate the density of states (DOS) and band structure, and finally
 how to evaluate the theoretical equilibrium volume.
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\series bold
Remark:
\series default
 
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CR
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\begin_inset space \space{}
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stands for carriage return and simply corresponds to pressing the 
\begin_inset Quotes eld
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Enter
\begin_inset Quotes erd
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 key 
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\family typewriter
mkdir Al
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\end_layout

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create directory 
\family typewriter
Al
\end_layout

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\family typewriter
cd Al
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\end_layout

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</cell>
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change into directory 
\family typewriter
Al
\end_layout

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</lyxtabular>

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\end_layout

\begin_layout Standard
Well, everybody who is experienced in computers knows that a tidy organization
 of the directory tree will keep away (almost) all troubles! We start our
 course with a very straight calculation.
 Usually, for a new compound or for the evaluation of sensitive quantities
 one needs to start with some initial calculations.
 
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%(This in general includes convergence tests with respect to the basis
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%and the $
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%
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n
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%are determined in the manual mode, you also need to converge this
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%parameter.}%
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%.)
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We run the calculation in a directory called 
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\family typewriter
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.
 Here, 
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\family typewriter
SC
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 stands for self consistent.
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% {}``
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%means we use the minimum basis settings in this case.
\end_layout

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\family typewriter
mkdir SC
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create directory 
\family typewriter
SC
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\family typewriter
cd SC
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\end_layout

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change into directory 
\family typewriter
SC
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\family typewriter
ls
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list all files (directory is empty)
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{}
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call input editor 
\end_layout

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\begin_layout Standard

\series bold
Remark:
\series default
 The coexistence of different computer architectures makes it necessary
 to build individual executables for each architecture.
 This in turn requires a naming convention to tell the executables apart.
 The actual executable of 
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 will then have a suffix, which in the version used for this manual results
 in the executable name 
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.
 The same holds for other executables like 
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.
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In older 
\shape smallcaps
FPLO
\shape default
 versions symbolic links with the generic names 
\family typewriter
fplo
\family default
 and 
\family typewriter
fedit
\family default
 were generated.
 In order to avoid confusion with an increasing number of code updates,
 this practice has been discontinued.
 From now on only the full names are used.
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.
 
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%In the standard installation there will be a symbolic
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%link 
\backslash
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%for 
\backslash
texttt{fplo} and 
\backslash
texttt{bandplot}, see below).
 You could as
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%well call 
\backslash
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\backslash
fplo{} or 
\backslash
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\end_layout

\begin_layout Standard
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	filename fig/dump0000.ps
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\begin_layout Standard
The input editor, 
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\backslash
fedit
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{}
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, has called, upon invoking, the executable 
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\backslash
fplo
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.
 The default input file has automatically been created by the code.
 (To avoid mistakes if various versions are installed, the version number
 is written in the lower right corner.
 
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The version number consists of the main version (
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version
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 in our case), followed by a minus and the release number (
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).
 The string after the colon is a subversion, which is important for developers
 only.
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)
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exit initialization information 
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\begin_layout Standard
This brings us to the main input menu:
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\begin_layout Standard
The input editor is operated by hot-keys (not case sensitive), indicated
 in red or blue on the screen.
 The blue keys are used for selecting entries of the present menu.
 The red keys (in our case the `+') select another menu or exit the input
 editor.
 Typing `
\family typewriter
h
\family default
' opens a help screen.
 Note, that keys of the right-hand (numerical) part of some keyboards do
 not work.
 Use only the keys of the central (main) part.
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\family typewriter
+
\family default
 
\end_layout

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</cell>
<cell alignment="left" valignment="top" topline="true" bottomline="true" usebox="none">
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\begin_layout Plain Layout
select symmetry menu 
\end_layout

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</cell>
</row>
</lyxtabular>

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\begin_layout Standard
\align center
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	filename fig/dump0002.ps
	width 80text%

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\begin_layout Standard
The lattice structure and chemical composition have to be defined in every
 calculation.
 Looking at the screen, we find that everything is already fine for our
 example, aluminum.
 The space group is correctly 225, the lattice parameter is reasonable (7.55
 Bohr radii), and the only atom of the elementary cell is in the position
 (0,0,0).
\end_layout

\begin_layout Standard
Whenever you have changed any detail in the symmetry menu, you need to update
 the structure (using the '
\family typewriter
+
\family default
' sign again).
 If you forget this action, a warning message will remind you to do it.
 For training purposes, we will carry out the update now, even though we
 have not changed anything.
\end_layout

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\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
+
\family default
 
\end_layout

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

\begin_layout Plain Layout
update crystal structure 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/dump0003.ps
	width 70text%

\end_inset

 
\end_layout

\begin_layout Standard
The editor updated the input files.
 Update related output is printed on the screen.
 (You can scroll all screens which are only partially displayed using control
 and cursor keys as explained in the help screen of the main menu.) We leave
 this information screen by typing `
\family typewriter
x
\family default
' and proceed further to the main menu.
 This menu is already known to us (second screenshot).
 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="4" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
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\end_inset
</cell>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
x
\family default
 
\end_layout

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

\begin_layout Plain Layout
exit update information
\end_layout

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

\begin_layout Plain Layout

\family typewriter
x
\family default
 
\end_layout

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

\begin_layout Plain Layout
exit symmetry menu
\end_layout

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

\begin_layout Plain Layout

\family typewriter
-
\family default
 
\end_layout

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

\begin_layout Plain Layout
select options menu
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/dump0004.ps
	width 80text%

\end_inset

 
\end_layout

\begin_layout Standard
There are many options available, and only a few will be used by the routine
 user.
 Only one of them is switched on by default, namely the symmetry test is
 skipped.
 We do not make any changes and proceed.
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
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\begin_layout Plain Layout
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\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
x
\family default
 
\end_layout

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

\begin_layout Plain Layout
exit options menu
\end_layout

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

\begin_layout Plain Layout

\family typewriter
q
\family default
 
\end_layout

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

\begin_layout Plain Layout
quit input editor and save input files 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/dump0005.ps
	width 80text%

\end_inset

 
\end_layout

\begin_layout Standard
Now, we are done with the input preparation.
 Well, there were no changes of the default settings.
 In fact, we only had a look at the menus, which contain the data most often
 altered in practical applications.
 (Reminder: If you would publish the results of a calculation, you are recommend
ed to tell all essential changes of the default values like 
\begin_inset Formula $\mathbf{k}$
\end_inset

-mesh, xc-version, etc.)
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
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\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
y
\family default
 
\end_layout

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

\begin_layout Plain Layout
confirm saving
\end_layout

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

\begin_layout Plain Layout

\family typewriter
ls
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
list all created files 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
This is how your terminal may look like now:
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC> mkdir Al
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC> cd Al
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC> mkdir SC
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC> cd SC
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC> 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout

{}
\end_layout

\end_inset


\end_layout

\begin_layout LyX-Code
Will delete directory '/home/magru/fplo/Al/SC/+tmp'.
 
\end_layout

\begin_layout LyX-Code
Directory '/home/magru/fplo/Al/SC/+tmp' removed.
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC> ls
\end_layout

\begin_layout LyX-Code
+fedit =.in =.in.bak
\end_layout

\begin_layout LyX-Code
unas:fplo/Al/SC>
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="5" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
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\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout

{}
\end_layout

\end_inset

 
\family typewriter
> out
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
run 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout

{}
\end_layout

\end_inset

 and save output
\end_layout

\end_inset
</cell>
</row>
<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

\series bold
wait till finished (on modern machines a few seconds)
\end_layout

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

\begin_layout Plain Layout

\family typewriter
ls
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
list all created files
\end_layout

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

\begin_layout Plain Layout

\family typewriter
xfplo =.in
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
look at the crystal structure using 
\family typewriter
xfplo
\family default
 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/bravais.png
	height 50theight%
	keepAspectRatio
	clip

\end_inset

 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
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\end_inset


\begin_inset space ~
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\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
\begin_inset Formula $\langle$
\end_inset


\family typewriter
Crtl
\family default

\begin_inset Formula $\rangle$
\end_inset

 + 
\family typewriter
w
\family default
 (on the 
\family typewriter
xfplo
\family default
 screen) 
\end_layout

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

\begin_layout Plain Layout
quit 
\family typewriter
xfplo
\family default
 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="7" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
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\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
less out
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
inspect output file
\end_layout

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

\begin_layout Plain Layout

\family typewriter
G
\end_layout

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

\begin_layout Plain Layout
go to the end of file
\end_layout

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

\begin_layout Plain Layout

\family typewriter
?Population
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
search last population analysis 
\end_layout

\end_inset
</cell>
</row>
<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
(What we really do here is to search for the population 
\end_layout

\end_inset
</cell>
</row>
<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
analysis from the end of the output.
 Another viewer will
\end_layout

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

\begin_layout Plain Layout

\end_layout

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

\begin_layout Plain Layout
have a different hotkey for this) 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\noindent
\align center
\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"
status open

\begin_layout Plain Layout
\noindent
\align center

\size tiny
\begin_inset CommandInset include
LatexCommand verbatiminput
filename "fig/occu"

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
This is the final population analysis.
 The 
\begin_inset Formula $3d$
\end_inset

 orbitals contribute almost exclusively to the overlap population (difference
 between gross and net).
 This behavior is typical for polarization states.
 To check the validity of a calculation, one should always look at the populatio
n analysis.
 As a rule of thumb, the gross population should be larger or not much smaller
 than the net population.
 Furthermore, the net population should not be negative.
 For semi core states (i.e.
 filled shells that are included in the valence basis) the full electron
 number (
\begin_inset Formula $s$
\end_inset

: 2, 
\begin_inset Formula $p$
\end_inset

: 6, 
\begin_inset Formula $d$
\end_inset

: 10, 
\begin_inset Formula $f$
\end_inset

: 14) should come out within a range of a few hundreds of electrons for
 both gross and net population.
 (For very heavy atoms the deviation from the integer occupation can be
 of the order of a few tens of electrons.) In spin polarized calculations
 there will be four lines per atom.
 The first two (marked 
\family typewriter
N_
\family default
) are the populations and the second two (marked 
\family typewriter
M_
\family default
) are the magnetic moments of the orbitals.
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="4" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
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\begin_inset space ~
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\end_inset


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\begin_inset space ~
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\begin_inset space ~
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\begin_inset space ~
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\begin_inset space ~
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\begin_inset space ~
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\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
:q
\family default
 
\end_layout

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

\begin_layout Plain Layout
quit inspection of output file
\end_layout

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

\begin_layout Plain Layout

\family typewriter
grep "last deviation" out
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
check iteration 
\end_layout

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

\begin_layout Plain Layout
or shorter: 
\family typewriter
grep "st de" out
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout

\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\noindent
\align center
\begin_inset Box Frameless
position "t"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "80col%"
special "none"
height "1in"
height_special "totalheight"
status open

\begin_layout Plain Layout

\size small
\begin_inset CommandInset include
LatexCommand verbatiminput
filename "fig/convergence"

\end_inset


\end_layout

\end_inset

 
\end_layout

\begin_layout Standard
Each line shows the information about the iteration progress of one SCF
 cycle.
 The real number 
\begin_inset Formula $u$
\end_inset

 to the right is a measure for the convergence of the calculation.
 The standard criterion to consider a calculation to be converged is if
 
\begin_inset Formula $u$
\end_inset

 falls below a certain threshold (default 
\begin_inset Formula $10^{-6}$
\end_inset

).
 However, there are further things to be checked.
 The values of total energy (of the last step!) can be output using the
 script 
\family typewriter
grEE
\family default
:
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
grEE
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
print total energy values 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\noindent
\align center
\begin_inset Box Frameless
position "t"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "80col%"
special "none"
height "1in"
height_special "totalheight"
status open

\begin_layout Plain Layout

\size small
\begin_inset CommandInset include
LatexCommand verbatiminput
filename "fig/etot"

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
The first value is the total energy followed by the kinetic energy, the
 Coulomb energy and the xc-energy.
 If DFT+
\begin_inset Formula $U$
\end_inset

 is used a column with the additional DFT+
\begin_inset Formula $U$
\end_inset

 energy contribution is added at the end.
 A more complex fplo grepper is 
\family typewriter
grepfplo
\family default
, which is explained in 
\begin_inset Flex URL
status open

\begin_layout Plain Layout

../MANUAL/doc.pdf#sec:grepfplo
\end_layout

\end_inset

.
\end_layout

\begin_layout Standard
You can visualize the data by calling the 
\family typewriter
xfbp
\family default
 program.
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
xfbp
\family default
 -oi 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
start 
\family typewriter
xfbp
\family default
 and 
\end_layout

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

\begin_layout Plain Layout
Same as menu 
\begin_inset Quotes eld
\end_inset

Mode
\begin_inset Quotes erd
\end_inset

 
\begin_inset Formula $\longrightarrow$
\end_inset

 
\begin_inset Quotes eld
\end_inset

Observe
\begin_inset Quotes erd
\end_inset

 
\begin_inset Formula $\longrightarrow$
\end_inset

 
\begin_inset Quotes eld
\end_inset

Iteration progress
\begin_inset Quotes erd
\end_inset

 )
\end_layout

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

\begin_layout Plain Layout
show the iteration progress
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/iteration.png
	lyxscale 30
	width 80col%

\end_inset

 
\end_layout

\begin_layout Standard
The evolution of the iteration criterion with the number of iterations is
 displayed.
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
\begin_inset Formula $\langle$
\end_inset


\family typewriter
Crtl
\family default

\begin_inset Formula $\rangle$
\end_inset

 + 
\family typewriter
q
\family default
 (on the 
\family typewriter
xfbp
\family default
 screen) 
\end_layout

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

\begin_layout Plain Layout
quit 
\family typewriter
xfbp
\family default
 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="5" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="none" valignment="top" width="30col%">
<column alignment="none" valignment="top" width="40col%">
<row>
<cell alignment="none" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fedit
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout

{}
\end_layout

\end_inset

 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
call input editor 
\end_layout

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

\begin_layout Plain Layout

\family typewriter
<SPACE>
\family default
 
\end_layout

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

\begin_layout Plain Layout
\begin_inset Box Frameless
position "t"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 1
use_makebox 0
width "40col%"
special "none"
height "1in"
height_special "totalheight"
status open

\begin_layout Plain Layout
select more menus 
\end_layout

\begin_layout Plain Layout
(if the (red) symbol 
\series bold
\color red
[]
\series default
\color inherit
 is shown in the upper menu, then there are further submenus accessible
 in this way)
\end_layout

\end_inset


\end_layout

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

\begin_layout Plain Layout

\end_layout

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

\begin_layout Plain Layout

\end_layout

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

\begin_layout Plain Layout

\family typewriter
b
\family default
 
\end_layout

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

\begin_layout Plain Layout
select bandplot menu 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
The bandplot menu allows you to define a band structure calculation on symmetry
 lines.
 The DOS is provided as well.
 The latter can also be obtained by switching on the appropriate option
 in the option menu.
\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/dump0006.ps
	width 60text%
	clip

\end_inset

 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="8" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
b
\family default
 
\end_layout

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

\begin_layout Plain Layout
select band structure plot
\end_layout

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

\begin_layout Plain Layout

\family typewriter
x
\family default
 
\end_layout

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

\begin_layout Plain Layout
exit bandplot menu 
\end_layout

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

\begin_layout Plain Layout

\family typewriter
q
\family default
 
\end_layout

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

\begin_layout Plain Layout
quit input editor and save input files
\end_layout

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

\begin_layout Plain Layout

\family typewriter
y
\family default
 
\end_layout

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

\begin_layout Plain Layout
confirm saving
\end_layout

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

\begin_layout Plain Layout
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout

{}
\end_layout

\end_inset

 
\family typewriter
> out.bs &
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
run 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
fplo
\end_layout

\end_inset


\begin_inset ERT
status open

\begin_layout Plain Layout

{}
\end_layout

\end_inset

 in background
\end_layout

\end_inset
</cell>
</row>
<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

\series bold
wait for finishing (few seconds)
\end_layout

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

\begin_layout Plain Layout

\family typewriter
ls
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
list all files 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Box Frameless
position "t"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "100col%"
special "none"
height "1in"
height_special "totalheight"
status open

\begin_layout Plain Layout

\size footnotesize
\begin_inset CommandInset include
LatexCommand verbatiminput
filename "fig/shellbandplot"

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
The number of created files is already considerable.
 The DOS is given in sort- (Wyckoff position) (
\family typewriter
+dos
\begin_inset Formula $\ldots$
\end_inset

sort001
\begin_inset Formula $\ldots$
\end_inset


\family default
) and basis-state projection (
\family typewriter
+dos
\begin_inset Formula $\ldots$
\end_inset

nl001
\family default
 etc.) We have a look at the total DOS:
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
xfbp +dos.total
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
display total DOS 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/dos.png
	lyxscale 30
	width 80col%

\end_inset

 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
\begin_inset Formula $\langle$
\end_inset


\family typewriter
Crtl
\family default

\begin_inset Formula $\rangle$
\end_inset

 + 
\family typewriter
q
\family default
 (on the 
\family typewriter
xfbp
\family default
 screen) 
\end_layout

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

\begin_layout Plain Layout
quit 
\family typewriter
xfbp
\family default
 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
In many cases, the partial density of states is a subject of interest: one
 can see which states contribute to the total density of states at a certain
 energy.
 The partial (Wyckoff/sort averaged) DOS is stored in the 
\family typewriter
+dos.sort00
\begin_inset Formula $\ldots$
\end_inset

.nl00
\begin_inset Formula $\ldots$
\end_inset


\family default
 files.
 The first line of each file contains the information about the basis state:
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
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\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
head -n 1 +dos.sort001.nl00
\begin_inset Formula $[$
\end_inset

1-7
\begin_inset Formula $]$
\end_inset


\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
print the first lines of the partial DOS files 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\noindent
\align center
\begin_inset Box Frameless
position "t"
hor_pos "c"
has_inner_box 1
inner_pos "t"
use_parbox 0
use_makebox 0
width "60col%"
special "none"
height "1in"
height_special "totalheight"
status open

\begin_layout Plain Layout

\size footnotesize
\begin_inset CommandInset include
LatexCommand verbatiminput
filename "fig/head"

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
Let's print the partial DOS for 
\begin_inset Formula $3s$
\end_inset

, 
\begin_inset Formula $3p$
\end_inset

 and 
\begin_inset Formula $3d$
\end_inset

 orbitals together with the total DOS:
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


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\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
xfbp +dos.total +dos.sort001.nl00
\begin_inset Formula $[$
\end_inset

3,5,7
\begin_inset Formula $]$
\end_inset


\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
display total and partial DOS 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/partialdos.png
	lyxscale 30
	width 70col%

\end_inset

 
\end_layout

\begin_layout Standard
The 
\begin_inset Formula $3s$
\end_inset

 states are lowest in energy, and at Fermi level 
\begin_inset Formula $3p$
\end_inset

 states dominate, while 
\begin_inset Formula $3s$
\end_inset

 and 
\begin_inset Formula $3d$
\end_inset

 have almost the same contribution to the total DOS.
\end_layout

\begin_layout Standard
Now we are going to plot the band structure using the same tool, 
\family typewriter
xfbp
\family default
.
 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="4" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


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\begin_inset space ~
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\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
xfbp +band
\family default
 
\end_layout

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

\begin_layout Plain Layout
open the band structure file
\end_layout

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

\begin_layout Plain Layout
right-click on the title 
\begin_inset Formula $\longrightarrow$
\end_inset

 
\begin_inset Quotes eld
\end_inset

properties
\begin_inset Quotes erd
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
show title properties
\end_layout

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

\begin_layout Plain Layout
change the content of the 
\family typewriter
Text
\family default
 field to 
\begin_inset Quotes eld
\end_inset

Aluminum
\begin_inset Quotes erd
\end_inset


\end_layout

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

\begin_layout Plain Layout
modify the title 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/titledlg.png
	lyxscale 30
	width 60col%

\end_inset

 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="6" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
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\begin_inset space ~
\end_inset


\begin_inset space ~
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\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
click the 
\begin_inset Quotes eld
\end_inset

Apply
\begin_inset Quotes erd
\end_inset

 button 
\end_layout

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

\begin_layout Plain Layout
apply changes 
\end_layout

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

\begin_layout Plain Layout
click the 
\begin_inset Quotes eld
\end_inset

Close
\begin_inset Quotes erd
\end_inset

 button 
\end_layout

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

\begin_layout Plain Layout
close the dialog
\end_layout

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

\begin_layout Plain Layout

\end_layout

\end_inset
</cell>
<cell alignment="none" 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
right-click on one of the bands 
\begin_inset Formula $\longrightarrow$
\end_inset

 
\begin_inset Quotes eld
\end_inset

group
\begin_inset Quotes erd
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
open group properties 
\end_layout

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

\begin_layout Plain Layout
change the content of the 
\family typewriter
Legend text
\family default
 field to 
\begin_inset Quotes eld
\end_inset

Al bands
\begin_inset Quotes erd
\end_inset


\end_layout

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

\begin_layout Plain Layout
modify the legend text
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/setdlg.png
	lyxscale 30
	width 60col%

\end_inset

 
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="3" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
click the 
\begin_inset Quotes eld
\end_inset

Apply
\begin_inset Quotes erd
\end_inset

 button 
\end_layout

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

\begin_layout Plain Layout
apply changes 
\end_layout

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

\begin_layout Plain Layout
click the 
\begin_inset Quotes eld
\end_inset

Close
\begin_inset Quotes erd
\end_inset

 button 
\end_layout

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

\begin_layout Plain Layout
close the dialog
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
Your screen should look like this:
\end_layout

\begin_layout Standard
\align center
\begin_inset Graphics
	filename fig/xfbpbands.png
	lyxscale 30
	width 60col%

\end_inset

 
\end_layout

\begin_layout Standard
What you see is valence bands of Al.
 You can change the energy window by clicking the menu 
\begin_inset Quotes eld
\end_inset

Edit
\begin_inset Quotes erd
\end_inset

 
\begin_inset Formula $\longrightarrow$
\end_inset

 
\begin_inset Quotes eld
\end_inset

World
\begin_inset Quotes erd
\end_inset

 
\begin_inset Formula $\longrightarrow$
\end_inset

 
\begin_inset Quotes eld
\end_inset

Properties
\begin_inset Quotes erd
\end_inset

, and modifying 
\begin_inset Quotes eld
\end_inset

Min
\begin_inset Quotes erd
\end_inset

 and 
\begin_inset Quotes eld
\end_inset

Max
\begin_inset Quotes erd
\end_inset

 fields, but lets continue for now.
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="2" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout
\begin_inset Formula $\langle$
\end_inset


\family typewriter
Crtl
\family default

\begin_inset Formula $\rangle$
\end_inset

 + 
\family typewriter
q
\family default
 (on the 
\family typewriter
xfbp
\family default
 screen) 
\end_layout

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

\begin_layout Plain Layout
quit 
\family typewriter
xfbp
\family default
 
\end_layout

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

\end_inset


\end_layout

\begin_layout Standard
We now proceed to the final goal, the calculation of the total energy in
 dependence of the lattice parameter.
\end_layout

\begin_layout Standard
\align center
\begin_inset Tabular
<lyxtabular version="3" rows="14" columns="2">
<features rotate="0" tabularvalignment="middle">
<column alignment="left" valignment="top">
<column alignment="left" valignment="top">
<row>
<cell alignment="left" valignment="top" topline="true" usebox="none">
\begin_inset Text

\begin_layout Plain Layout
Key sequence
\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset


\begin_inset space ~
\end_inset

 
\end_layout

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

\begin_layout Plain Layout
Explanation
\end_layout

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

\begin_layout Plain Layout

\family typewriter
cd ..

\family default
 
\end_layout

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

\begin_layout Plain Layout
goto parent directory 
\begin_inset Quotes eld
\end_inset


\family typewriter
Al
\family default

\begin_inset Quotes erd
\end_inset


\end_layout

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

\begin_layout Plain Layout

\family typewriter
mkdir a0=7.55
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
create directory for present a
\begin_inset Formula $_{0}$
\end_inset


\end_layout

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

\begin_layout Plain Layout

\family typewriter
cp SC/* a0=7.55
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
copy all files into 
\family typewriter
a0=7.55
\end_layout

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

\begin_layout Plain Layout

\family typewriter
mkdir a0=7.50
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
create directory for another a
\begin_inset Formula $_{0}$
\end_inset


\end_layout

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

\begin_layout Plain Layout

\family typewriter
mkdir a0=7.60
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
create directory for another a
\begin_inset Formula $_{0}$
\end_inset


\end_layout

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

\begin_layout Plain Layout

\family typewriter
ls
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
just to look
\end_layout

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

\begin_layout Plain Layout

\family typewriter
cp a0=7.55/=* a0=7.50
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
copy input files into the new directory
\end_layout

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

\begin_layout Plain Layout

\family typewriter
cp a0=7.55/=* a0=7.60
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

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

\begin_layout Plain Layout
copy input files into the new directory
\end_layout

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

\begin_layout Plain Layout

\family typewriter
cd a0=7.50
\family default
 
\begin_inset ERT
status open

\begin_layout Plain Layout


\backslash
CR
\end_layout

\end_inset

 
\end_layout

\end_inset
</cell>
<cell alignment="left" valignment="top" usebox="none">
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\noindent
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position "t"
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When both calculations are 
\series bold
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 Bohr radii.
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\series bold
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Further readings
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In order to get more information visit the FPLO
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-
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/DOC directory.
 
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\begin_layout Labeling
\labelwidthstring MANUAL/doc.pdf
\noindent
MANUAL/doc.pdf a collection of useful information including the xfplo help
 screens (in case the help screens of xfplo do not show anything on your
 installation).
\end_layout

\begin_layout Labeling
\labelwidthstring MANUAL/doc.pdf
\noindent
Tutorials a collection of tutorials from the last workshop(s).
 Strongly recommended.
\end_layout

\begin_layout Labeling
\labelwidthstring MANUAL/doc.pdf
\noindent
WannierFunctions Wannier function examples and a documentation.
 Must read.
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\begin_layout Labeling
\labelwidthstring MANUAL/doc.pdf
\noindent
pyfplo this is the go-to location for every python related issues (except
 xfbp scripting).
 It contains a detailed documentation pyfplo.pdf and examples.
 Work through the examples section of pyfplo.pdf to learn more.
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\end_inset

Also have a look at the provided examples.
 
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\noindent
Xfbp the help screens of xfbp (in case the xfbp help screens do not work).
 This includes the native and python scripting bindings.
 It also contains examples for scripting.
 Very useful.
\end_layout

\begin_layout Labeling
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\noindent
Getting_started this beginners tutorial
\end_layout

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\labelwidthstring MANUAL/doc.pdf
\noindent
Optics_example examples for optics calculations
\end_layout

\begin_layout Labeling
\labelwidthstring MANUAL/doc.pdf
\noindent
Scripting_example a simple scripting example base on shell scripts and the
 pipe-mode of fedit.
 There are more modern scripting facilities in pyfplo.
\end_layout

\begin_layout Labeling
\labelwidthstring MANUAL/doc.pdf
\noindent
Unfolding_example further examples for band unfolding
\end_layout

\begin_layout Labeling
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\noindent
topoins_Z2 examples for Z2 invariant calculations.
 The pyfplo examples on this topic are a better starting point for understanding.
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\end_body
\end_document
