<div dir="ltr"><div>Has your machine a parallel file system?<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 2, 2016 at 5:35 PM, Mofrad, Amir Mehdi (MU-Student) <span dir="ltr"><<a href="mailto:amzf5@mail.missouri.edu" target="_blank">amzf5@mail.missouri.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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:<br>
<br>
SCF INPUT:<br>
<br>
&CONTROL<br>
calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br>
wf_collect = .true. ,<br>
outdir = './scratch' ,<br>
wfcdir = './scratch' ,<br>
pseudo_dir = '../../../pseudo' ,<br>
prefix = 'LTA' ,<br>
verbosity = 'high' ,<br>
etot_conv_thr = 1e-5 ,<br>
forc_conv_thr = 1e-4 ,<br>
nstep = 50 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
/<br>
<br>
&SYSTEM<br>
ibrav = 0,<br>
nat =72 ,<br>
ntyp = 2,<br>
ecutwfc = 90 ,<br>
ecutrho = 360 ,<br>
/<br>
<br>
&ELECTRONS<br>
electron_maxstep = 100,<br>
conv_thr = 3e-8 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.7 ,<br>
diagonalization = 'david' ,<br>
/<br>
<br>
<br>
CELL_PARAMETERS angstrom<br>
<br>
11.91900 0.00000 0.00000<br>
0.00000 11.91900 0.00000<br>
0.00000 0.00000 11.91900<br>
ATOMIC_SPECIES<br>
Si 28.08600 Si.pz-hgh.UPF<br>
O 15.99940 O.pz-hgh.UPF<br>
<br>
ATOMIC_POSITIONS angstrom<br>
O -0.00000 2.52921 5.95950<br>
O 1.31467 1.31467 4.03339<br>
O -0.00000 3.53637 3.53637<br>
Si -0.00000 2.17283 4.39096<br>
O -0.00000 9.38979 5.95950<br>
O 5.95950 -0.00000 2.52921<br>
O 5.95950 -0.00000 9.38979<br>
O 2.52921 5.95950 0.00000<br>
O 9.38979 5.95950 0.00000<br>
O 2.52921 -0.00000 5.95950<br>
O 9.38979 -0.00000 5.95950<br>
O -0.00000 5.95950 9.38979<br>
O -0.00000 5.95950 2.52921<br>
O 5.95950 2.52921 0.00000<br>
O 5.95950 9.38979 0.00000<br>
O 10.60433 10.60433 4.03339<br>
O 10.60433 1.31467 7.88561<br>
O 1.31466 10.60433 7.88561<br>
O 4.03339 1.31467 1.31467<br>
O 4.03339 10.60433 10.60433<br>
O 7.88561 10.60433 1.31467<br>
O 7.88561 1.31467 10.60433<br>
O 1.31467 4.03339 1.31467<br>
O 10.60433 4.03339 10.60433<br>
O 1.31466 7.88561 10.60433<br>
O 10.60433 7.88561 1.31467<br>
O 1.31467 1.31467 7.88561<br>
O 10.60433 10.60433 7.88561<br>
O 1.31466 10.60433 4.03339<br>
O 10.60433 1.31467 4.03339<br>
O 1.31467 4.03339 10.60433<br>
O 10.60433 4.03339 1.31467<br>
O 10.60433 7.88561 10.60433<br>
O 1.31467 7.88561 1.31467<br>
O 4.03339 1.31467 10.60433<br>
O 4.03339 10.60433 1.31467<br>
O 7.88561 1.31467 1.31467<br>
O 7.88561 10.60433 10.60433<br>
O -0.00000 8.38263 3.53637<br>
O -0.00000 3.53637 8.38263<br>
O -0.00000 8.38263 8.38263<br>
O 3.53637 -0.00000 3.53637<br>
O 3.53637 -0.00000 8.38263<br>
O 8.38263 -0.00000 3.53637<br>
O 8.38263 -0.00000 8.38263<br>
O 3.53637 3.53637 0.00000<br>
O 8.38263 3.53637 0.00000<br>
O 3.53637 8.38263 0.00000<br>
O 8.38263 8.38263 0.00000<br>
Si -0.00000 9.74617 4.39096<br>
Si -0.00000 2.17283 7.52804<br>
Si -0.00000 9.74617 7.52804<br>
Si 4.39096 -0.00000 2.17283<br>
Si 4.39096 -0.00000 9.74617<br>
Si 7.52804 -0.00000 2.17283<br>
Si 7.52804 -0.00000 9.74617<br>
Si 2.17283 4.39096 0.00000<br>
Si 9.74617 4.39096 0.00000<br>
Si 2.17283 7.52804 0.00000<br>
Si 9.74617 7.52804 0.00000<br>
Si 2.17283 -0.00000 7.52804<br>
Si 9.74617 -0.00000 7.52804<br>
Si 2.17283 -0.00000 4.39096<br>
Si 9.74617 -0.00000 4.39096<br>
Si -0.00000 4.39096 9.74617<br>
Si -0.00000 4.39096 2.17283<br>
Si -0.00000 7.52804 9.74617<br>
Si -0.00000 7.52804 2.17283<br>
Si 4.39096 2.17283 0.00000<br>
Si 4.39096 9.74617 0.00000<br>
Si 7.52804 2.17283 0.00000<br>
Si 7.52804 9.74617 0.00000<br>
K_POINTS automatic<br>
4 4 4 1 1 1<br>
<br>
<br>
PHONON INPUT<br>
<br>
normal modes for LTA<br>
&inputph<br>
tr2_ph=1.0d-14,<br>
prefix='LTA',<br>
epsil=.true.,<br>
fildyn='LTA.dyn'<br>
outdir='./scratch',<br>
trans=.true.,<br>
lraman=.true.,<br>
/<br>
0.0 0.0 0.0<br>
<br>
<br>
Best regards,<br>
<br>
Amir M. Mofrad<br>
<br>
<br>
________________________________________<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>> on behalf of Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Sent: Tuesday, February 2, 2016 2:46 AM<br>
To: PWSCF Forum<br>
Subject: Re: [Pw_forum] Phonon_Calculations<br>
<br>
On Monday, February 01, 2016 09:26:39 PM Mofrad, Amir Mehdi wrote:<br>
> Dear all QE developers and experts,<br>
><br>
> I am trying to do a phonon calculations but I get the following error which<br>
> I can't solve:<br>
><br>
<br>
Dear Amir,<br>
this error means tha tthe phonon code cannon find the wavefuntions from the<br>
non-self consisten calculation which is performed at the beginning of the run.<br>
there are many possible causes for it, you will need to provide more details<br>
(i.e. input files, running environment) to have a proper answer.<br>
<br>
kind regards<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Université Paris 6<br>
+33 (0)1 44 275 084 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a><br>
23-24/4é16 Boîte courrier 115,<br>
4 place Jussieu 75252 Paris Cédex 05<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div>