[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
>
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-- 
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
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