[Pw_forum] WORK FUNCTION FOR TRICLINIC PEROVSKITE STRUCTURE
praise olutuase
praise.olutuase at gmail.com
Wed Aug 16 08:52:35 CEST 2017
Dear All,
I am trying to calculate the work function for a Methyl Magnesium Halide
Perovskite. I followed the workfunction example in quantum espresso. I am
unsure how to appropriately generate the average.in file., how to define
the appropriate parameters like the weight, number of points and number of
files.
Please find below the script used and parts of the resulting .pot and
average.out files.
*script for post processing*
# post-processing for potential
cat > dimamgwfct100.pp.in << EOF
&inputPP
prefix ='dimamgwfct100'
outdir='/home/olubi/Downloads/espresso-5.2.1/examples/Daddy_Final/OUTPUT',
plot_num=11
filplot = 'dimamgwfct100.pot'
/
&plot
iflag=3,
output_format=5
/
EOF
$ECHO " running pp.x to obtain 3D potential file ...\c"
$PP_COMMAND < dimamgwfct100.pp.in > dimamgwfct100.pp.out
$ECHO " done"
# calculating macroscopic averages of Au(100)
cat > dimamgwfct100.avg.in <<EOF
1
dimamgwfct100.pot
1.D0
1440
3
8.275
EOF
$ECHO " Obtaining 1D macroscopic average of potential ...\c"
$AVG_COMMAND < dimamgwfct100.avg.in > dimamgwfct100.avg.out
$ECHO " done"
# post-processing for potential
cat > dimamgwfct.bulkref.pp.in << EOF
&inputPP
prefix='dimamgwfct',
outdir='/home/olubi/Downloads/espresso-5.2.1/examples/Daddy_Final/OUTPUT',
plot_num=11
filplot = 'dimamgwfctbulkrefpot'
/
&plot
iflag=3,
output_format=5
/
EOF
$ECHO " running pp.x to obtain 3D Bulk potential file ...\c"
$PP_COMMAND < dimamgwfct.bulkref.pp.in > dimamgwfct.bulkref.pp.out
$ECHO " done"
# calculating macroscopic averages of Au(100)
cat > dimamgwfct.bulkref.avg.in <<EOF
1
dimamgwfctbulkrefpot
1.D0
300
3
16.550
EOF
$ECHO " Obtaining 1D macroscopic average of bulk potential ...\c"
$AVG_COMMAND < dimamgwfct.bulkref.avg.in > dimamgwfct.bulkref.avg.out
$ECHO " done"
# Extract the Fermi energies and V references
# script written specific to this example
eFermiSlab=`grep "Fermi" dimamgwfct100.out | cut -d \ -f 13`
eFermiBulk=`grep "Fermi" dimamgwfct.out | cut -d \ -f 14`
vVac=`grep "0.000000000" dimamgwfct100.avg.out | cut -d \ -f 13`
vBulk=`grep "0.000000000" dimamgwfct.bulkref.avg.out | cut -d \ -f 12`
vSlab=`grep "17.8087" dimamgwfct100.avg.out | cut -d \ -f 10`
vVac=`awk "BEGIN{print $vVac*13.6058}"`
vBulk=`awk "BEGIN{print $vBulk*13.6058}"`
vSlab=`awk "BEGIN{print $vSlab*13.6058}"`
eFermiBulk=`awk "BEGIN{print $eFermiBulk-$vBulk+$vSlab}"`
wf1=`awk "BEGIN{ print $vVac-$eFermiSlab }"`
wf2=`awk "BEGIN{ print $vVac-$eFermiBulk }"`
$ECHO " Writing work function results to file ...\c"
cat> dimamgwfct100.wf.data <<EOF
The work function calculated without a bulk reference:
WF = $wf1
The work function calculated with a bulk reference:
WF = $wf2
*Beginning of .pot file for 100 plane*
108 108 180 108 108 180 24 5
0 16.56632194 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
6.4029979969246658E-003 1.0012548879144743 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.7110324279189459
2641.6547294604 10.8571428571 35.0000000000 11
1 C 4.00
2 H 1.00
3 I 7.00
4 Mg 10.00
5 N 5.00
1 0.509446389 0.492791623 0.559742015 4
2 0.000000000 0.000000000 0.570328173 4
3 0.517505566 0.176633377 0.093958779 2
4 0.018171426 0.679787989 0.097724419 2
5 0.854528498 0.480455162 0.103852995 2
6 0.349779862 0.989036575 0.114808565 2
7 0.166146347 0.546420838 0.144634598 2
8 0.661852101 0.041923744 0.145261691 2
9 0.988793462 0.358947875 0.161627203 2
10 0.484600377 0.862298732 0.162253099 2
11 0.888630990 0.455043313 0.290316005 2
12 0.562918800 0.146959186 0.290695854 2
13 0.064245898 0.644756083 0.292677230 2
14 0.393784563 0.958653495 0.297471543 2
15 0.552496026 0.092107640 0.179069810 1
16 0.055514153 0.592927125 0.179435971 1
17 0.026514550 0.068546010 0.161380643 3
18 0.531207221 0.573453718 0.174855537 3
19 0.256175753 0.322402071 0.507168833 3
20 0.756971120 0.827856565 0.512503832 3
21 0.776690460 0.324701954 0.528825370 3
22 0.268965400 0.830871344 0.530952184 3
23 0.940804551 0.466077142 0.183667354 5
24 0.440613929 0.970125873 0.188324784 5
1.415127205E-01 1.347532799E-01 1.305030460E-01 1.287659848E-01
1.298591029E-01
1.333791453E-01 1.392880613E-01 1.470437818E-01 1.564614200E-01
1.669733143E-01
1.777375645E-01 1.880961363E-01 1.973804007E-01 2.055579590E-01
2.125306063E-01
2.178967766E-01 2.210074106E-01 2.221449231E-01 2.217231800E-01
2.192275589E-01
2.144537984E-01 2.082230048E-01 2.004408793E-01 1.905480500E-01
1.795190825E-01
1.671962050E-01 1.534814663E-01 1.390224134E-01 1.235112250E-01
1.075527514E-01
9.170726503E-02 7.583614901E-02 6.063869359E-02 4.709593615E-02
3.514292447E-02
2.535448869E-02 1.815724328E-02 1.391586871E-02 1.258371196E-02
1.389578594E-02
1.724471024E-02 2.206644009E-02 2.821602286E-02 3.472444824E-02
4.158982829E-02
4.826227726E-02 5.447876693E-02 6.036251552E-02 6.570012448E-02
7.054588553E-02
7.513853907E-02 7.962830803E-02 8.388374239E-02 8.809028382E-02
9.251305549E-02
9.677266008E-02 1.010125143E-01 1.053647068E-01 1.098528852E-01
1.145482262E-01
1.191882612E-01 1.237267573E-01 1.280837445E-01 1.324842332E-01
1.363557622E-01
1.400385316E-01 1.438081943E-01 1.469971836E-01 1.497889726E-01
1.527298525E-01
1.554276431E-01 1.582134984E-01 1.616132194E-01 1.649098844E-01
1.685866851E-01
1.729056002E-01 1.775426920E-01 1.824219170E-01 1.875415421E-01
1.932178687E-01
1.990137612E-01 2.048709822E-01 2.108276541E-01 2.166000721E-01
2.224284842E-01
2.279999730E-01 2.333910665E-01 2.385298781E-01 2.431493846E-01
2.472800073E-01
2.507567595E-01 2.535854524E-01 2.557091723E-01 2.566494690E-01
2.566150212E-01
2.555354401E-01 2.529597318E-01 2.488992424E-01 2.437647244E-01
2.369945626E-01
2.283131095E-01 2.187532513E-01 2.082371910E-01 1.969285544E-01
1.847097202E-01
1.724153245E-01 1.607082240E-01 1.502579117E-01 1.231365331E-01
1.154593472E-01
1.106165764E-01 1.086943409E-01 1.100573532E-01 1.142992010E-01
1.212255777E-01
1.303653510E-01 1.411454091E-01 1.530886415E-01 1.656875052E-01
1.780964551E-01
1.893617938E-01 1.990255821E-01 2.072334631E-01 2.140617365E-01
2.186249443E-01
2.206807154E-01 2.208689688E-01 2.192202182E-01 2.151512212E-01
2.093134032E-01
2.019863278E-01 1.925004493E-01 1.816798480E-01 1.696729593E-01
1.561837353E-01
1.419386704E-01 1.268464510E-01 1.111037951E-01 9.549278522E-02
7.993228911E-02
6.496672248E-02 5.163172532E-02 3.991031977E-02 3.032003768E-02
2.310359248E-02
1.885139871E-02 1.741204725E-02 1.835145502E-02 2.134731340E-02
2.576121267E-02
*Beginning of average.out file for 100 plane*
Program AVERAGE v.5.2.0 starts on 16Aug2017 at 7:45:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Serial version
Reading header from file dimamgwfct100.pot
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 8313 3065 811 974319 217831 29897
Tot 4157 1533 406
Reading data from file dimamgwfct100.pot
0.000000000 0.172782172 -0.025560735
0.019684385 0.171748303 -0.026270885
0.039368770 0.170682342 -0.026963219
0.059053154 0.169583283 -0.027638382
0.078737539 0.168450060 -0.028296998
0.098421924 0.167281545 -0.028939673
0.118106309 0.166076557 -0.029566990
0.137790693 0.164833865 -0.030179510
0.157475078 0.163552198 -0.030777774
0.177159463 0.162230257 -0.031362300
0.196843848 0.160866723 -0.031933586
0.216528232 0.159460268 -0.032492113
0.236212617 0.158009563 -0.033038343
0.255897002 0.156513281 -0.033572724
0.275581387 0.154970104 -0.034095690
0.295265771 0.153378712 -0.034607659
0.314950156 0.151737781 -0.035109038
0.334634541 0.150045973 -0.035600222
0.354318926 0.148301910 -0.036081593
0.374003310 0.146504157 -0.036553519
0.393687695 0.144651196 -0.037016356
0.413372080 0.142741385 -0.037470448
0.433056465 0.140772932 -0.037916123
0.452740849 0.138743846 -0.038353692
0.472425234 0.136651908 -0.038783453
0.492109619 0.134494624 -0.039205686
0.511794004 0.132269190 -0.039620654
0.531478388 0.129972467 -0.040028602
0.551162773 0.127600953 -0.040429756
0.570847158 0.125150771 -0.040824323
0.590531543 0.122617671 -0.041212494
0.610215927 0.119997041 -0.041594439
0.629900312 0.117283936 -0.041970309
0.649584697 0.114473118 -0.042340240
0.669269082 0.111559115 -0.042704348
0.688953467 0.108536289 -0.043062733
0.708637851 0.105398910 -0.043415480
0.728322236 0.102141246 -0.043762661
0.748006621 0.098757646 -0.044104334
0.767691006 0.095242631 -0.044440544
0.787375390 0.091590975 -0.044771329
0.807059775 0.087797782 -0.045096717
0.826744160 0.083858555 -0.045416729
0.846428545 0.079769249 -0.045731383
0.866112929 0.075526321 -0.046040689
0.885797314 0.071126760 -0.046344658
0.905481699 0.066568110 -0.046643295
0.925166084 0.061848484 -0.046936608
0.944850468 0.056966572 -0.047224602
0.964534853 0.051921634 -0.047507283
Kindest Regards,
Praise Olutuase
Post Graduate Student,
University of Ibadan NIgeria.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170816/22a3262c/attachment.html>
More information about the users
mailing list