[Pw_forum] Tetrahedron and alpha2f.x problem

Hüseyin Yasin Uzunok hyuzunok at sakarya.edu.tr
Sun Sep 17 12:53:49 CEST 2017


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
>> --------------------------------------------------
>>
>> _______________________________________________
>> 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
>> --------------------------------------------------
>>
>>
>> _______________________________________________
>> 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 <+90%20264%20295%2061%2092>*
>
> *Gsm: +90 554 7300135 <+90%20554%20730%2001%2035>*
> --------------------------------------------------
>



-- 
-----------------------------------------------------------



*Arş. Gör. H. Yasin UZUNOK*


*Sakarya Üniversitesi Fizik Bölümü*
*Tel:+90 264 2956192*

*Gsm: +90 554 7300135*--------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170917/2e0f4e7f/attachment.html>


More information about the users mailing list