[Pw_forum] Phonon_Calculations
Mofrad, Amir Mehdi (MU-Student)
amzf5 at mail.missouri.edu
Tue Feb 2 17:35:45 CET 2016
Thank you for your reply Dr. Paulatto. The problem is that I used to run the same type of calculation (scf first and then phonon calculation) on my personal computers and never had got this error (I got other errors which I was able to solve). However, when I try to do this calculation on a cluster it gives me the error that I mentioned in the previous email. In order to be clear, I put the input files of both scf and phonon calculations here:
SCF INPUT:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './scratch' ,
wfcdir = './scratch' ,
pseudo_dir = '../../../pseudo' ,
prefix = 'LTA' ,
verbosity = 'high' ,
etot_conv_thr = 1e-5 ,
forc_conv_thr = 1e-4 ,
nstep = 50 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat =72 ,
ntyp = 2,
ecutwfc = 90 ,
ecutrho = 360 ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 3e-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
CELL_PARAMETERS angstrom
11.91900 0.00000 0.00000
0.00000 11.91900 0.00000
0.00000 0.00000 11.91900
ATOMIC_SPECIES
Si 28.08600 Si.pz-hgh.UPF
O 15.99940 O.pz-hgh.UPF
ATOMIC_POSITIONS angstrom
O -0.00000 2.52921 5.95950
O 1.31467 1.31467 4.03339
O -0.00000 3.53637 3.53637
Si -0.00000 2.17283 4.39096
O -0.00000 9.38979 5.95950
O 5.95950 -0.00000 2.52921
O 5.95950 -0.00000 9.38979
O 2.52921 5.95950 0.00000
O 9.38979 5.95950 0.00000
O 2.52921 -0.00000 5.95950
O 9.38979 -0.00000 5.95950
O -0.00000 5.95950 9.38979
O -0.00000 5.95950 2.52921
O 5.95950 2.52921 0.00000
O 5.95950 9.38979 0.00000
O 10.60433 10.60433 4.03339
O 10.60433 1.31467 7.88561
O 1.31466 10.60433 7.88561
O 4.03339 1.31467 1.31467
O 4.03339 10.60433 10.60433
O 7.88561 10.60433 1.31467
O 7.88561 1.31467 10.60433
O 1.31467 4.03339 1.31467
O 10.60433 4.03339 10.60433
O 1.31466 7.88561 10.60433
O 10.60433 7.88561 1.31467
O 1.31467 1.31467 7.88561
O 10.60433 10.60433 7.88561
O 1.31466 10.60433 4.03339
O 10.60433 1.31467 4.03339
O 1.31467 4.03339 10.60433
O 10.60433 4.03339 1.31467
O 10.60433 7.88561 10.60433
O 1.31467 7.88561 1.31467
O 4.03339 1.31467 10.60433
O 4.03339 10.60433 1.31467
O 7.88561 1.31467 1.31467
O 7.88561 10.60433 10.60433
O -0.00000 8.38263 3.53637
O -0.00000 3.53637 8.38263
O -0.00000 8.38263 8.38263
O 3.53637 -0.00000 3.53637
O 3.53637 -0.00000 8.38263
O 8.38263 -0.00000 3.53637
O 8.38263 -0.00000 8.38263
O 3.53637 3.53637 0.00000
O 8.38263 3.53637 0.00000
O 3.53637 8.38263 0.00000
O 8.38263 8.38263 0.00000
Si -0.00000 9.74617 4.39096
Si -0.00000 2.17283 7.52804
Si -0.00000 9.74617 7.52804
Si 4.39096 -0.00000 2.17283
Si 4.39096 -0.00000 9.74617
Si 7.52804 -0.00000 2.17283
Si 7.52804 -0.00000 9.74617
Si 2.17283 4.39096 0.00000
Si 9.74617 4.39096 0.00000
Si 2.17283 7.52804 0.00000
Si 9.74617 7.52804 0.00000
Si 2.17283 -0.00000 7.52804
Si 9.74617 -0.00000 7.52804
Si 2.17283 -0.00000 4.39096
Si 9.74617 -0.00000 4.39096
Si -0.00000 4.39096 9.74617
Si -0.00000 4.39096 2.17283
Si -0.00000 7.52804 9.74617
Si -0.00000 7.52804 2.17283
Si 4.39096 2.17283 0.00000
Si 4.39096 9.74617 0.00000
Si 7.52804 2.17283 0.00000
Si 7.52804 9.74617 0.00000
K_POINTS automatic
4 4 4 1 1 1
PHONON INPUT
normal modes for LTA
&inputph
tr2_ph=1.0d-14,
prefix='LTA',
epsil=.true.,
fildyn='LTA.dyn'
outdir='./scratch',
trans=.true.,
lraman=.true.,
/
0.0 0.0 0.0
Best regards,
Amir M. Mofrad
________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
Sent: Tuesday, February 2, 2016 2:46 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Phonon_Calculations
On Monday, February 01, 2016 09:26:39 PM Mofrad, Amir Mehdi wrote:
> Dear all QE developers and experts,
>
> I am trying to do a phonon calculations but I get the following error which
> I can't solve:
>
Dear Amir,
this error means tha tthe phonon code cannon find the wavefuntions from the
non-self consisten calculation which is performed at the beginning of the run.
there are many possible causes for it, you will need to provide more details
(i.e. input files, running environment) to have a proper answer.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115,
4 place Jussieu 75252 Paris Cédex 05
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