-
Notifications
You must be signed in to change notification settings - Fork 8
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
1 parent
05b3daa
commit 36e3b6e
Showing
4 changed files
with
91 additions
and
2 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -32,4 +32,4 @@ xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"> | |
</wannier90> | ||
</input> | ||
|
||
</epw:epw> | ||
</epw:epw> |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,39 @@ | ||
sic | ||
&inputepw | ||
amass(2)= 12.011 | ||
amass(1)= 28.085 | ||
dis_frox_max=7.0 | ||
dis_win_max=12.0 | ||
elph=.true. | ||
epbread=.false. | ||
epbwrite=.true. | ||
epwread=.false. | ||
epwwrite=.true. | ||
etcmem=1 | ||
iprint=2 | ||
iverbosity=0 | ||
lphase=.true. | ||
lpolar=.true. | ||
mp_mesh_k=.false. | ||
nbndsub=4 | ||
nk1=3 | ||
nk2=3 | ||
nk3=3 | ||
nq1=3 | ||
nq2=3 | ||
nq3=3 | ||
num_iter=300 | ||
outdir='./' | ||
prefix='sic' | ||
proj(1)='Si:sp3' | ||
vme='dipole' | ||
wannier_plot=.true. | ||
wannierize=.true. | ||
wdata(1) ='bands_plot = .true.' | ||
wdata(2) = 'begin kpoint_path' | ||
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00' | ||
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00' | ||
wdata(5) = 'end kpoint_path' | ||
wdata6 = 'bands_plot_format = gnuplot' | ||
wdata(7) = 'use_ws_distance = T' | ||
/ |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,50 @@ | ||
<?xml version="1.0" encoding="UTF-8"?> | ||
<epw:epw xsi:schemaLocation="https://epw-code.org/ns/epw-0.1 ../../../qeschema/schemas/epw.xsd" | ||
xmlns:epw="https://epw-code.org/ns/epw-0.1" | ||
xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"> | ||
<input> | ||
<control_variables> | ||
<title>sic</title> | ||
<prefix>sic</prefix> | ||
<outdir>./</outdir> | ||
<iverbosity>0</iverbosity> | ||
<elph>true</elph> | ||
<epbread>false</epbread> | ||
<epbwrite>true</epbwrite> | ||
<epwread>false</epwread> | ||
<epwwrite>true</epwwrite> | ||
<etf_mem>1</etf_mem> | ||
<nbndsub>4</nbndsub> | ||
<amass atom="2">12.01078</amass> | ||
<amass atom="1">28.0855</amass> | ||
<nq1>3</nq1> | ||
<nq2>3</nq2> | ||
<nq3>3</nq3> | ||
<nk1>3</nk1> | ||
<nk2>3</nk2> | ||
<nk3>3</nk3> | ||
<mp_mesh_k>false</mp_mesh_k> | ||
<vme>dipole</vme> | ||
<lphase>true</lphase> | ||
<lpolar>true</lpolar> | ||
<wannierize>true</wannierize> | ||
</control_variables> | ||
<wannier90> | ||
<num_iter>300</num_iter> | ||
<dis_win_max>12</dis_win_max> | ||
<dis_froz_max>7</dis_froz_max> | ||
<proj atom="1">Si:sp3</proj> | ||
<iprint>2</iprint> | ||
<wannier_plot>true</wannier_plot> | ||
<wannier_plot_list segment="1"> | ||
L 0.50 0.00 0.00 G 0.00 0.00 0.00 | ||
</wannier_plot_list> | ||
<wannier_plot_list segment="2"> | ||
G 0.00 0.00 0.00 X 0.50 0.50 0.00 | ||
</wannier_plot_list> | ||
<use_ws>true</use_ws> | ||
<wannier_plot_format>gnuplot</wannier_plot_format> | ||
</wannier90> | ||
</input> | ||
|
||
</epw:epw> |