[Pw_forum] qe-6.2 Phonon recover=.true. Not Working

[Isaiah Moses]

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
>
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> Pw_forum at pwscf.org
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>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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