[Pw_forum] Phonon_Calculations
Paolo Giannozzi
p.giannozzi at gmail.com
Tue Feb 2 21:30:18 CET 2016
Has your machine a parallel file system?
Paolo
On Tue, Feb 2, 2016 at 5:35 PM, Mofrad, Amir Mehdi (MU-Student) <
amzf5 at mail.missouri.edu> wrote:
> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160202/9679c62f/attachment.html>
More information about the users
mailing list