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\begin_body

\begin_layout Standard
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
definecolor{olive}{rgb}{0,0.5,0}
\end_layout

\begin_layout Plain Layout


\backslash
newcommand{
\backslash
MI}[1]{
\backslash
texttt{
\backslash
textcolor{olive}{#1}}}
\end_layout

\end_inset


\end_layout

\begin_layout Title
Individualized band weights/local axes
\end_layout

\begin_layout Author
Klaus Koepernik
\end_layout

\begin_layout Standard
In this first fatband task we learn to use xfplo -bw to reduce the size
 of the 
\family typewriter
+bweights
\family default
 file and to setup individual local axes.
 The axes decide in which coordinate system the spherical harmonics are
 expressed.
 The solution will be found in the 
\family typewriter
solution
\family default
 directory.
 You will work in the 
\family typewriter
task
\family default
 directory.
 
\end_layout

\begin_layout Standard
We already setup and converged a simple CaCuO
\begin_inset Formula $_{2}$
\end_inset

 calculation.
 The structure is shown in Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:CaCuO-unit-cell"

\end_inset

.
\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 pics/str.jpg
	lyxscale 30
	width 60col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:CaCuO-unit-cell"

\end_inset

CaCuO
\begin_inset Formula $_{2}$
\end_inset

 unit cell
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
\begin_inset Newpage newpage
\end_inset


\end_layout

\begin_layout Standard
Please follow the instructions below:
\end_layout

\begin_layout Itemize
Please execute
\end_layout

\begin_deeper
\begin_layout LyX-Code
xfplo -bw &
\end_layout

\begin_layout Standard
You get the Band weight editor (BWE), Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:The-empty-band"

\end_inset


\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 pics/xfplobw.png
	lyxscale 30
	width 80col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:The-empty-band"

\end_inset

The empty band weight editor
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\end_deeper
\begin_layout Itemize
From the menu select 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Activity $
\backslash
triangleright$ Structure =.in}
\end_layout

\end_inset

 to open the structure view (SV).
 
\end_layout

\begin_layout Itemize
Now, click on the SV to make it the current window and press 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{a a}
\end_layout

\end_inset

 (two times the a-key).
 This will show the cartesian coordinate frame in the lower right corner
 (Fig 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:The-structure-view"

\end_inset

).
\end_layout

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

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pics/xfplostr.png
	lyxscale 30
	width 40col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:The-structure-view"

\end_inset

The structure view (SV).
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\end_deeper
\begin_layout Itemize
In the BWE click the 
\family typewriter

\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{New atomic}
\end_layout

\end_inset


\family default
 button to open the atomic orbital dialog (AOD), Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:Atomic-orbital-editor"

\end_inset


\end_layout

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

\begin_layout Plain Layout
\noindent
\align center
\begin_inset Graphics
	filename pics/atomdlg.png
	lyxscale 30
	width 40col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:Atomic-orbital-editor"

\end_inset

Atomic orbital dialog
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\end_deeper
\begin_layout Itemize
Click on the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Get Atom}
\end_layout

\end_inset

 button in the AOD and then click on a brown (Cu) atom in the SV.
 Now, the site in the AOD is 2.
 Go to the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{orbital}
\end_layout

\end_inset

 line edit and start typing 
\begin_inset Quotes eld
\end_inset

3d
\begin_inset Quotes erd
\end_inset

.
 Select exactly 
\begin_inset Quotes eld
\end_inset

3d
\begin_inset Quotes erd
\end_inset

 (which means all 3d orbitals).
 Next, press the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{OK}
\end_layout

\end_inset

 button to close the AOD 
\begin_inset Formula $\to$
\end_inset

 a new line appears in the BWE.
 
\end_layout

\begin_layout Itemize
For practicing, click onto the line in the BWE and either press 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{space}
\end_layout

\end_inset

, 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{enter}
\end_layout

\end_inset

 or 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{double click}
\end_layout

\end_inset

 to re-open the AOD.
 This way you can edit the settings later on.
 You also can click the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Get Atom}
\end_layout

\end_inset

 button again and select another atom in the SV.
 What ever is needed.
 OK, now close the AOD.
\end_layout

\begin_layout Itemize
Let's proceed by clicking the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{New atomic}
\end_layout

\end_inset

 button in the BWE again.
 Use 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Get Atom}
\end_layout

\end_inset

 in the AOD to select oxygen 1 (see Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:CaCuO-unit-cell"

\end_inset

), which results in site 3 in the AOD.
 Set the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{orbital}
\end_layout

\end_inset

 to 2p and click 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{OK}
\end_layout

\end_inset

.
\end_layout

\begin_layout Itemize
Finally, add a 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{New atomic}
\end_layout

\end_inset

 weight by selecting oxygen 2, which is site 4 (see Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:CaCuO-unit-cell"

\end_inset

).
 In the AOD select 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{orbital}
\end_layout

\end_inset

 2p and set the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{x-axis}
\end_layout

\end_inset

 to 
\begin_inset Formula $\left(010\right)$
\end_inset

 such that the local axis of oxygen 2 points into the y-direction.
\end_layout

\begin_deeper
\begin_layout Standard
Your BWE now looks like Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:band-weigth-editor"

\end_inset


\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 pics/xfplobwsetup.png
	lyxscale 30
	width 80col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:band-weigth-editor"

\end_inset

band weight editor with content
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\end_deeper
\begin_layout Itemize
In the BWE select the menu 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{File $
\backslash
triangleright$ Save}
\end_layout

\end_inset

 and accept the default file name 
\family typewriter
=.bwdef
\family default
.
\end_layout

\begin_layout Itemize
Hit 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Ctrl-Q}
\end_layout

\end_inset

 (
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Activity $
\backslash
triangleright$ Quit all}
\end_layout

\end_inset

) and ignore the warning message boxes.
\end_layout

\begin_layout Itemize
Have a look at 
\family typewriter
=.bwdef
\family default
:
\end_layout

\begin_deeper
\begin_layout Standard
\begin_inset Box Shaded
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
\begin_inset CommandInset include
LatexCommand verbatiminput
filename "../solution/=.bwdef"

\end_inset


\end_layout

\end_inset


\end_layout

\begin_layout Standard
The only non-trivial setting is the x-axis of site 4.
 You will notice that the band weights will be written to 
\family typewriter
+bweights_bwdef
\family default
 (second line).
 This can be changed in the BWE.
\end_layout

\end_deeper
\begin_layout Itemize
Now, open 
\family typewriter
fedit
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
version{}
\end_layout

\end_inset

-x86_64
\family default
, go to the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{bandplot-submenu}
\end_layout

\end_inset

 and switch on 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{bandstructure-plot}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{weights}
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Itemize
Go to the 
\family typewriter
fedit
\family default
 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{main menu}
\end_layout

\end_inset

 and switch on 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{use data directories}
\end_layout

\end_inset

.
\end_layout

\begin_layout Itemize
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Quit/Save}
\end_layout

\end_inset


\family typewriter
 fedit
\family default
 and execute 
\family typewriter
fplo
\family default
:
\end_layout

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

\begin_layout Plain Layout


\backslash
version{}
\end_layout

\end_inset

-x86_64 |tee out
\end_layout

\begin_layout Standard
You should now have the sub directory 
\family typewriter
+dos
\family default
 and 
\family typewriter
+band/+bweight
\family default
.
 The file size of 
\family typewriter
+bweights
\family default
 is about 28M (execute: 
\family typewriter
ls -lh
\family default
).
\end_layout

\end_deeper
\begin_layout Itemize
Now, we will make use of the 
\family typewriter
=.bwdef
\family default
 file.
 Open 
\family typewriter
fedit
\family default
 and go to the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{bandplot-submenu}
\end_layout

\end_inset

.
 Edit 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{weights def file}
\end_layout

\end_inset

 (hotkey 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{f}
\end_layout

\end_inset

) and enter 
\family typewriter
=.bwdef
\family default
.
 Go to the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{main menu}
\end_layout

\end_inset

 and 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Quit/Save}
\end_layout

\end_inset

.
 
\end_layout

\begin_layout Itemize
Execute fplo again.
\end_layout

\begin_deeper
\begin_layout Standard
Additionally, now you have subdir 
\family typewriter
+bdos
\family default
 and a file 
\family typewriter
+bweights_bwdef
\family default
.
 Use 
\family typewriter
ls -lh
\family default
 to see that the new file is only 5M big.
 Furthermore, its oxygen site 4 has a rotated x-axis.
\end_layout

\end_deeper
\begin_layout Itemize
Open 
\end_layout

\begin_deeper
\begin_layout LyX-Code
xfbp +bweights_bwdef
\end_layout

\end_deeper
\begin_layout Itemize
go to 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Edit $
\backslash
triangleright$ Sets}
\end_layout

\end_inset

 and select the 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{weights tab}
\end_layout

\end_inset

.
 You only see Cu 3d and O 2p weights.
 The rest was not written, as demanded by our 
\family typewriter
=.bwdef
\family default
 setup.
 Eventually, the band weights are not usefull to show the rotated axis,
 since the two oxygen sit at different sites, which makes the two O 2p
\begin_inset Formula $_{x}$
\end_inset

 weights being distributed along different 
\begin_inset Formula $\boldsymbol{k}$
\end_inset

-directions, even though they have the same axis orientation.
 So, let's look at the bwdef-dos files residing in 
\family typewriter
+bdos
\family default
.
 Execute 
\end_layout

\begin_deeper
\begin_layout LyX-Code
xfbp bdos.xpy
\end_layout

\begin_layout Standard
to obtain Fig.
 
\begin_inset CommandInset ref
LatexCommand ref
reference "fig:The-bdos-of"

\end_inset

.
 If you get error messages, you might have selected the wrong oxygen atoms.
 In such a case look at the file names in 
\family typewriter
+bdos
\family default
 and edit 
\family typewriter
bdos.xpy
\family default
 by using 
\begin_inset ERT
status collapsed

\begin_layout Plain Layout


\backslash
MI{Edit $
\backslash
triangleright$ Script/transformations}
\end_layout

\end_inset

.
\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 pics/bdos.png
	lyxscale 30
	width 80col%

\end_inset


\end_layout

\begin_layout Plain Layout
\begin_inset Caption Standard

\begin_layout Plain Layout
\begin_inset CommandInset label
LatexCommand label
name "fig:The-bdos-of"

\end_inset

The bdos of the two oxygen.
 They are identical due to the axis rotation.
\end_layout

\end_inset


\end_layout

\end_inset


\end_layout

\end_deeper
\end_body
\end_document
