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

[Mitsuaki Kawamura]

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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