<div dir="ltr"><div><div><div><div>Dear Dr Mitsuaki,<br><br></div>Thanks so much for your mail.<br><br></div>I'm trying the fix you've offered for the irreps with an 8 atoms hexagonal system and shall let you know the outcome.<br><br></div>I appreciate your response.<br><br></div>Isaiah<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 28, 2017 at 9:36 AM, Mitsuaki Kawamura <span dir="ltr"><<a href="mailto:mkawamura@issp.u-tokyo.ac.jp" target="_blank">mkawamura@issp.u-tokyo.ac.jp</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Isaiah<br>
<br>
Thank you for reporting.<br>
<br>
Part of this bug comes from the lack of the initialization of the tetrahedron method.<br>
I attached a patch file to fix it. However the recover-mode has another bug.<br>
<br>
I tested the calculation of phonon of Al. as<br>
<br>
$ cat <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
&CONTROL<br>
calculation = 'scf' ,<br>
prefix='al',<br>
pseudo_dir = '../pseudo/',<br>
outdir='./'<br>
/<br>
&SYSTEM<br>
ibrav = 2,<br>
celldm(1) = 7.628216862d0,<br>
nat = 1,<br>
ntyp = 1,<br>
ecutwfc = 40.0 ,<br>
ecutrho = 150 ,<br>
occupations = "smearing"<br>
smearing = "m-p"<br>
degauss = 0.05<br>
/<br>
&ELECTRONS<br>
/<br>
ATOMIC_SPECIES<br>
Al 26.98000 Al.pbe-n-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS alat<br>
Al 0.000000000 0.000000000 0.000000000<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
$ pw.x -in <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
$ cat <a href="http://ph1.in" rel="noreferrer" target="_blank">ph1.in</a><br>
Al Phonon<br>
&INPUTPH<br>
outdir = "./"<br>
prefix = "al"<br>
start_irr = 1<br>
last_irr = 1<br>
recover = .true.<br>
/<br>
0.5 0.5 0.5<br>
$ ph.x -in <a href="http://ph1.in" rel="noreferrer" target="_blank">ph1.in</a><br>
$ cat <a href="http://ph2.in" rel="noreferrer" target="_blank">ph2.in</a><br>
Al Phonon<br>
&INPUTPH<br>
outdir = "./"<br>
prefix = "al"<br>
start_irr = 2<br>
last_irr = 2<br>
recover = .true.<br>
/<br>
0.5 0.5 0.5<br>
$ ph.x -in <a href="http://ph2.in" rel="noreferrer" target="_blank">ph2.in</a><br>
<br>
Then I found standard outputs as<br>
<br>
Representation # 2 modes # 2 3<br>
<br>
Self-consistent Calculation<br>
kpoint 1 ibnd**** solve_linter: root not converged NaN<br>
kpoint 1 ibnd**** solve_linter: root not converged NaN<br>
kpoint 2 ibnd**** solve_linter: root not converged NaN<br>
:<br>
<br>
By the way, you can perform successfully the distributed computation as<br>
$ cat <a href="http://ph1.in" rel="noreferrer" target="_blank">ph1.in</a><br>
:<br>
start_irr = 1<br>
last_irr = 1<br>
recover = .false.<br>
:<br>
$ ph.x -in <a href="http://ph1.in" rel="noreferrer" target="_blank">ph1.in</a><br>
$ cat <a href="http://ph2.in" rel="noreferrer" target="_blank">ph2.in</a><br>
:<br>
start_irr = 2<br>
last_irr = 2<br>
recover = .false.<br>
:<br>
$ ph.x -in <a href="http://ph2.in" rel="noreferrer" target="_blank">ph2.in</a><br>
$ cat <a href="http://ph_collect.in" rel="noreferrer" target="_blank">ph_collect.in</a><br>
:<br>
!start_irr =<br>
!last_irr =<br>
recover = .true.<br>
:<br>
$ ph.x -in <a href="http://ph_collect.in" rel="noreferrer" target="_blank">ph_collect.in</a><br>
<br>
Best regards,<br>
Mitsuaki Kawamura<br>
<br>
--<br>
------------------------------<wbr>------------------------<br>
Dr. Mitsuaki Kawamura<br>
Software Advancement Team<br>
Supercomputer Section<br>
Materials Design and Characterization Laboratory<br>
The Institute for Solid State Physics, Kashiwa, Japan<br>
e-mail : <a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a><br>
------------------------------<wbr>------------------------<br>
<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@<wbr>pwscf.org</a>] On Behalf Of Isaiah Moses<br>
Sent: Tuesday, November 28, 2017 8:53 AM<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Subject: Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working<br>
<span class="im HOEnZb"><br>
More precisely,<br>
For phonon calculation to resume after stopping, the following errors were obtained:<br>
<br>
Representation # 13 mode # 13<br>
<br>
Self-consistent Calculation<br>
kpoint 1 ibnd 22 solve_linter: root not converged NaN<br>
kpoint 2 ibnd 22 solve_linter: root not converged NaN<br>
kpoint 3 ibnd 22 solve_linter: root not converged NaN<br>
.........<br>
.........<br>
.........<br>
kpoint 286 ibnd 22 solve_linter: root not converged NaN<br>
kpoint 287 ibnd 22 solve_linter: root not converged NaN<br>
kpoint 288 ibnd 22 solve_linter: root not converged NaN<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
Error in routine broyden (3):<br>
factorization<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
And I would have to remove _ph0 directory for the calculation to start afresh again.<br>
Thanks,<br>
Isaiah<br>
<br>
<br>
</span><div class="HOEnZb"><div class="h5">On Mon, Nov 27, 2017 at 8:17 PM, Isaiah Moses <mailto:<a href="mailto:imoses87@gmail.com">imoses87@gmail.com</a>> wrote:<br>
Dear all,<br>
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.<br>
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.<br>
I've tried to just stop phonon calculation (without splitting) and resubmit again and the same thing occurred, the whole calculation started all over.<br>
It seems there is a problem with the recover=.true. option in qe-6.2 release.<br>
Any assistant in getting out of this shall be appreciated.<br>
I appreciate your anticipated response,<br>
Isaiah<br>
<br>
<br>
--<br>
Isaiah Abu Moses<br>
Graduate Student,<br>
Physics Department,<br>
University of Ibadan,<br>
Nigeria<br>
<br>
<br>
<br>
--<br>
Isaiah Abu Moses<br>
Graduate Student,<br>
Physics Department,<br>
University of Ibadan,<br>
Nigeria<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/<wbr>listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Isaiah Abu Moses<br></div><div>Graduate Student,<br></div>Physics Department,<br></div>University of Ibadan,<br></div>Nigeria<br></div></div></div></div></div></div>
</div>