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: [email protected] [mailto:[email protected]] On Behalf Of Huseyin Yasin Uzunok Sent: Sunday, September 17, 2017 7:54 PM To: PWSCF Forum <[email protected]> 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 <[email protected]>: Thank you very much for your help. Have a nice day. 2017-09-16 16:45 GMT+03:00 Mitsuaki Kawamura <[email protected]>: 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: [email protected] [mailto:[email protected]] On Behalf Of Huseyin Yasin Uzunok Sent: Saturday, September 16, 2017 7:13 PM To: PWSCF Forum <[email protected]> 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 <[email protected]>: 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 : [email protected] ------------------------------------------------------ From: [email protected] [mailto:[email protected]] On Behalf Of Huseyin Yasin Uzunok Sent: Saturday, September 16, 2017 3:18 AM To: PWSCF Forum <[email protected]> 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 -------------------------------------------------- _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum -- ----------------------------------------------------------- Arş. Gör. H. Yasin UZUNOK Sakarya Üniversitesi Fizik Bölümü Tel:+90 264 2956192 Gsm: +90 554 7300135 -------------------------------------------------- _______________________________________________ Pw_forum mailing list [email protected] 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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