[Pw_forum] Tetrahedron and alpha2f.x problem
Mitsuaki Kawamura
mkawamura at issp.u-tokyo.ac.jp
Sun Sep 17 16:01:33 CEST 2017
Dear Dr. Uzunok
This is the bug of the new XML routine.
https://github.com/QEF/q-e/commit/b64d4f587e4fe960eeaaf4743f81dd73b5901e37#diff-93187c5c1813e8209c7f5f77f307d759
I attached the patch file of this bug-fix commit.
Please apply this file at the top directory of QE as follows:
$ patch -p1 < patch.diff
Best regards,
Mitsuaki Kawamura
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Huseyin Yasin Uzunok
Sent: Sunday, September 17, 2017 7:54 PM
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem
Dr. Mitsuaki Kawamura,
When I choose tetrahedron occupation, it strangely changed my celldm3 parameter for tetragonal structure in phonon calculation after the scf calculation. In SCF.out file it is written as;
celldm(1)= 8.592849 celldm(2)= 0.000000 celldm(3)= 2.257000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
for my cell parameters. But in the ph.out file it is written as;
celldm(1)= 8.59285 celldm(2)= 0.00000 celldm(3)= 9.69703
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
What could cause this, do you have any idea? My input file is as follows;
******************************************************************************************************************
#!/bin/sh
export CPUNUMBER=24
cat > scf.in << EOF
SrPtGe3
SrPtGe3
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='SrPtGe3',
pseudo_dir ='$HOME/espresso-5.2.1/pseudo/',
outdir='$HOME/murx/SrPtGe3/',
/
&system
ibrav= 7,
celldm(1)= 8.592849,
celldm(3)= 2.257000,
nat= 5, ntyp= 3,
ecutwfc= 60.0,
ecutrho= 480.0,
occupations='tetrahedra_opt',
/
&electrons
/
ATOMIC_SPECIES
Sr 87.62000 Sr.pbe-spn-rrkjus_psl.0.2.3.UPF
Pt 195.0780 Pt.pbe-n-rrkjus_psl.0.1.UPF
Ge 72.61000 Ge.pbe-dn-rrkjus_psl.0.2.2.UPF
ATOMIC_POSITIONS {crystal}
Sr 0.000000000 0.000000000 0.000000000
Pt 0.000000000 0.643586498 0.643586498
Ge 0.000000000 0.400158073 0.400158073
Ge -0.500000000 0.754094097 0.254094097
Ge 0.500000000 0.254094097 -0.245905903
K_POINTS automatic
8 8 8 0 0 0
EOF
mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/pw.x $PARA_POSTFIX < scf.in > SCF.out 2>&1
cat > ph.in << EOF
Phonons in SrPtGe3
&INPUTPH
prefix = 'SrPtGe3',
outdir = '$HOME/murx/SrPtGe3/',
fildyn = 'SrPtGe3.dyn'
fildvscf = 'dv',
fildrho = 'drho',
ldisp = .true.,
lshift_q = .false.,
nq1 = 2,
nq2 = 2,
nq3 = 2,
/
EOF
mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/ph.x $PARA_POSTFIX < ph.in > ph.out 2>&1
cat > elph.in << EOF
Electron-phonon in SrPtGe3
&INPUTPH
prefix = 'SrPtGe3',
outdir = '$HOME/murx/SrPtGe3/',
fildyn = 'SrPtGe3.dyn'
fildvscf = 'dv',
fildrho = 'drho',
ldisp = .true.,
lshift_q = .false.,
nq1 = 2,
nq2 = 2,
nq3 = 2,
electron_phonon = "lambda_tetra"
nk1 = 16,
nk2 = 16,
nk3 = 16,
/
EOF
mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/ph.x $PARA_POSTFIX < elph.in > elph.out 2>&1
***********************************************************************************************************************************************************
thanks in advance.
2017-09-16 17:18 GMT+03:00 Hüseyin Yasin Uzunok <hyuzunok at sakarya.edu.tr>:
Thank you very much for your help. Have a nice day.
2017-09-16 16:45 GMT+03:00 Mitsuaki Kawamura <mkawamura at issp.u-tokyo.ac.jp>:
Dera Dr. UZUNOK
The reference output is also modified.
https://github.com/QEF/q-e/tree/master/PHonon/examples/tetra_example/reference
Best regards,
Mitsuaki Kawamura
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Huseyin Yasin Uzunok
Sent: Saturday, September 16, 2017 7:13 PM
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem
Thank you Dr. Mitsuaki Kawamura. New input was quite a help. But it does not gave the same results in the references file. it it normal?
2017-09-16 8:13 GMT+03:00 Mitsuaki Kawamura <mkawamura at issp.u-tokyo.ac.jp>:
Dear Dr. UZUNOK
Hello,
I am sorry, the input-file format of alpha2f.x program was modified and the script for the example does not work correctly.
The correct run_example script is included in the developing version of QE. It is available here:
https://github.com/QEF/q-e/blob/master/PHonon/examples/tetra_example/run_example
I am sorry for the inconvenience.
Best regards,
Mitsuaki Kawamura
--
------------------------------------------------------
Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawamura at issp.u-tokyo.ac.jp
------------------------------------------------------
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Huseyin Yasin Uzunok
Sent: Saturday, September 16, 2017 3:18 AM
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: [Pw_forum] Tetrahedron and alpha2f.x problem
Dear QE community,
I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory for Aluminum. At first in the phonon calculation, it gave an error. So I recompiled it as suggested in this link;
http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html
With this, I can able to do phonon and electron phonon calculations with tetrahedron occupation. But I could not able to run alpha2f.x execution. I follow the suggestions and I found this entry;
http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html
I took the files in the links and tried to recompile the PHonon. (By the way, In the "Makefile" there is an UtilXlib that normally noy included. ı have found it at the internet but it was no use.) I have compiled the alpha2f.x and tried the tetre_example again. I have an error massage as follow;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from phq_readin : error # 1
reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Is this error caused by the phq_readin.f90 or is it about my executable file? Thanks in advance.
--
-----------------------------------------------------------
Arş. Gör. H. Y. UZUNOK
Sakarya Üniversitesi Fizik Bölümü
Tel:+90 264 2956192
Gsm: +90 554 7300135
--------------------------------------------------
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--
-----------------------------------------------------------
Arş. Gör. H. Yasin UZUNOK
Sakarya Üniversitesi Fizik Bölümü
Tel:+90 264 2956192
Gsm: +90 554 7300135
--------------------------------------------------
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
--
-----------------------------------------------------------
Arş. Gör. H. Yasin UZUNOK
Sakarya Üniversitesi Fizik Bölümü
Tel:+90 264 2956192
Gsm: +90 554 7300135
--------------------------------------------------
--
-----------------------------------------------------------
Arş. Gör. H. Yasin UZUNOK
Sakarya Üniversitesi Fizik Bölümü
Tel:+90 264 2956192
Gsm: +90 554 7300135
--------------------------------------------------
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