[Pw_forum] qe-6.2 Phonon recover=.true. Not Working
Isaiah Moses
imoses87 at gmail.com
Tue Nov 28 20:36:32 CET 2017
Dear Dr Mitsuaki,
I've tried it with my structure but not working.
The method I'm using is however occupations = 'tetrahedra_opt' and not
smearing as in your example above.
I got an error:
--------------------------------------------------------------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine seqopn (99):
error opening ./_ph0/Hex.q_1/Hex.recover
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I checked the ./_ph0/Hex.q_1/ directory and there is not any *.recover file
there in.
My test example is start_q = 16
last_q = 16
and the irreps from 1 to 24.
The right directory it should have gone for *recover file should therefore
be ./_ph0/Hex.q_16/ (which is not there actually).
I guess more work needed to be done on the coding.
Thanks a lot.
Meanwhile I've tried implementing tetrahedra method with the qe-6.1 but
alpha2f.x executable is missing.
Is there a way I can add alpha2f.x to qe-6.1 in other to implement
tetraherdra method of electron-phonon calculation successfully?
Thanks so much for your time.
Kind regards,
Isaiah
On Tue, Nov 28, 2017 at 11:45 AM, Isaiah Moses <imoses87 at gmail.com> wrote:
> Dear Dr Mitsuaki,
>
> Thanks so much for your mail.
>
> I'm trying the fix you've offered for the irreps with an 8 atoms hexagonal
> system and shall let you know the outcome.
>
> I appreciate your response.
>
> Isaiah
>
> On Tue, Nov 28, 2017 at 9:36 AM, Mitsuaki Kawamura <
> mkawamura at issp.u-tokyo.ac.jp> wrote:
>
>> Dear Isaiah
>>
>> Thank you for reporting.
>>
>> Part of this bug comes from the lack of the initialization of the
>> tetrahedron method.
>> I attached a patch file to fix it. However the recover-mode has another
>> bug.
>>
>> I tested the calculation of phonon of Al. as
>>
>> $ cat scf.in
>> &CONTROL
>> calculation = 'scf' ,
>> prefix='al',
>> pseudo_dir = '../pseudo/',
>> outdir='./'
>> /
>> &SYSTEM
>> ibrav = 2,
>> celldm(1) = 7.628216862d0,
>> nat = 1,
>> ntyp = 1,
>> ecutwfc = 40.0 ,
>> ecutrho = 150 ,
>> occupations = "smearing"
>> smearing = "m-p"
>> degauss = 0.05
>> /
>> &ELECTRONS
>> /
>> ATOMIC_SPECIES
>> Al 26.98000 Al.pbe-n-rrkjus_psl.0.1.UPF
>> ATOMIC_POSITIONS alat
>> Al 0.000000000 0.000000000 0.000000000
>> K_POINTS automatic
>> 8 8 8 0 0 0
>> $ pw.x -in scf.in
>> $ cat ph1.in
>> Al Phonon
>> &INPUTPH
>> outdir = "./"
>> prefix = "al"
>> start_irr = 1
>> last_irr = 1
>> recover = .true.
>> /
>> 0.5 0.5 0.5
>> $ ph.x -in ph1.in
>> $ cat ph2.in
>> Al Phonon
>> &INPUTPH
>> outdir = "./"
>> prefix = "al"
>> start_irr = 2
>> last_irr = 2
>> recover = .true.
>> /
>> 0.5 0.5 0.5
>> $ ph.x -in ph2.in
>>
>> Then I found standard outputs as
>>
>> Representation # 2 modes # 2 3
>>
>> Self-consistent Calculation
>> kpoint 1 ibnd**** solve_linter: root not converged NaN
>> kpoint 1 ibnd**** solve_linter: root not converged NaN
>> kpoint 2 ibnd**** solve_linter: root not converged NaN
>> :
>>
>> By the way, you can perform successfully the distributed computation as
>> $ cat ph1.in
>> :
>> start_irr = 1
>> last_irr = 1
>> recover = .false.
>> :
>> $ ph.x -in ph1.in
>> $ cat ph2.in
>> :
>> start_irr = 2
>> last_irr = 2
>> recover = .false.
>> :
>> $ ph.x -in ph2.in
>> $ cat ph_collect.in
>> :
>> !start_irr =
>> !last_irr =
>> recover = .true.
>> :
>> $ ph.x -in ph_collect.in
>>
>> 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 Isaiah Moses
>> Sent: Tuesday, November 28, 2017 8:53 AM
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Subject: Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working
>>
>> More precisely,
>> For phonon calculation to resume after stopping, the following errors
>> were obtained:
>>
>> Representation # 13 mode # 13
>>
>> Self-consistent Calculation
>> kpoint 1 ibnd 22 solve_linter: root not converged NaN
>> kpoint 2 ibnd 22 solve_linter: root not converged NaN
>> kpoint 3 ibnd 22 solve_linter: root not converged NaN
>> .........
>> .........
>> .........
>> kpoint 286 ibnd 22 solve_linter: root not converged NaN
>> kpoint 287 ibnd 22 solve_linter: root not converged NaN
>> kpoint 288 ibnd 22 solve_linter: root not converged NaN
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%
>> Error in routine broyden (3):
>> factorization
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>>
>> And I would have to remove _ph0 directory for the calculation to start
>> afresh again.
>> Thanks,
>> Isaiah
>>
>>
>> On Mon, Nov 27, 2017 at 8:17 PM, Isaiah Moses <mailto:imoses87 at gmail.com>
>> wrote:
>> Dear all,
>> I've tried to split phonon calculation among the irreps, collect the
>> results to obtain the dynamical matrix using qe-6.2 (optimized tetrahedron
>> method) as I would usually do with qe-6.1 and qe-5.4.
>> With the recover=.true., the calculation would not use the results of the
>> different irreps that had already been computed but instead started all
>> over the whole calculation again.
>> I've tried to just stop phonon calculation (without splitting) and
>> resubmit again and the same thing occurred, the whole calculation started
>> all over.
>> It seems there is a problem with the recover=.true. option in qe-6.2
>> release.
>> Any assistant in getting out of this shall be appreciated.
>> I appreciate your anticipated response,
>> Isaiah
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Isaiah Abu Moses
> Graduate Student,
> Physics Department,
> University of Ibadan,
> Nigeria
>
--
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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