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

Wed Nov 29 03:12:13 CET 2017

Dear Isaiah

Can I see your input files and the procedure?

Best regards,
Mitsuaki Kawamura

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Isaiah Moses
Sent: Wednesday, November 29, 2017 4:37 AM
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working

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 <mailto: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 <mailto: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 http://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 http://scf.in
$ cat http://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 http://ph1.in
$ cat http://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 http://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 http://ph1.in
:
start_irr = 1
last_irr = 1
recover = .false.
:
$ ph.x -in http://ph1.in
$ cat http://ph2.in
:
start_irr = 2
last_irr = 2
recover = .false.
:
$ ph.x -in http://ph2.in
$ cat http://ph_collect.in
:
!start_irr =
!last_irr =
recover = .true.
:
$ ph.x -in http://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 : mailto:mkawamura at issp.u-tokyo.ac.jp
------------------------------------------------------

From: mailto:pw_forum-bounces at pwscf.org [mailto:mailto:pw_forum-bounces at pwscf.org] On Behalf Of Isaiah Moses
Sent: Tuesday, November 28, 2017 8:53 AM
To: PWSCF Forum <mailto: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: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
mailto: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