[Pw_forum] Ph.x code help

Vincenzo Verdolino vincenzo.verdolino at gmail.com
Wed Aug 27 09:53:54 CEST 2014 

did you try to run both the scf and the ph.x job with 1 node and 1 proc?


On Tue, Aug 26, 2014 at 6:32 PM, Samin, Adib J. <samin.2 at buckeyemail.osu.edu
> wrote:

> Yes it is.
>
> Thanks,
>
> Adib Samin
>
>
>
>
>
>
> ________________________________________
> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf
> of Vincenzo Verdolino <vincenzo.verdolino at gmail.com>
> Sent: Tuesday, August 26, 2014 12:12 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Ph.x code help
>
> Quick question
>
> Is the Pseudo Potential the one suggested in the test input file? I see
> you are usin a pz one...i don't know but could you double check that??
>
> Sent from my iPhone
>
> > On 26/ago/2014, at 17:53, "Samin, Adib J." <samin.2 at buckeyemail.osu.edu>
> wrote:
> >
> > Dear Quantum Espresso Users,
> >
> > Thanks again for all your help. I was finally able to run the ph.x code
> but I am still not generating the dynamical matrix but rather a blank file.
> > I have attached the output of the ph.x code for the input files below.
> Any help on this matter would be appraciated.
> >
> > Atomic displacements:
> >     There are   2 irreducible representations
> >
> >     Representation     1      3 modes -T_2g G_25' G_5+  To be done
> >
> >     Representation     2      3 modes -T_1u G_15  G_4-  Not done in this
> run
> >
> >     Compute atoms:     1,    2,
> >
> >
> >
> >     Alpha used in Ewald sum =   0.7000
> >     PHONON       :     0.56s CPU         0.61s WALL
> >
> >
> >
> >     Representation #  1 modes #   1  2  3
> >
> >     Self-consistent Calculation
> >
> >      iter #   1 total cpu time :     0.9 secs   av.it.:   5.0
> >      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.189E-06
> >
> >      iter #   2 total cpu time :     1.3 secs   av.it.:   9.5
> >      thresh= 0.434E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.320E-08
> >
> >      iter #   3 total cpu time :     1.7 secs   av.it.:   9.5
> >      thresh= 0.566E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.278E-10
> >
> >      iter #   4 total cpu time :     2.1 secs   av.it.:   8.8
> >      thresh= 0.528E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.296E-13
> >
> >      iter #   5 total cpu time :     2.5 secs   av.it.:   9.4
> >      thresh= 0.172E-07 alpha_mix =  0.700 |ddv_scf|^2 =  0.287E-15
> >
> >     End of self-consistent calculation
> >
> >     Convergence has been achieved
> >
> >     Stopping because representation    2 is not done
> >
> >
> > Thanks,
> >
> > Adib Samin
> >
> >
> > Adib Samin
> > Postdoc
> > The Department of Aerospace and Mechanical Engineering
> > The Ohio State University
> >
> >
> >
> > ________________________________________
> > From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf
> of Samin, Adib J. <samin.2 at buckeyemail.osu.edu>
> > Sent: Tuesday, August 26, 2014 11:08 AM
> > To: PWSCF Forum
> > Subject: Re: [Pw_forum] Ph.x code help
> >
> > Thank you so much for all your help. I was finally able to run the code
> by reducing the number of processors being used.
> > I still have one question however. The si.dynG file I am creating seems
> to be a blank file. Is that correct?
> > I am currently attempting to run dynmat.x to diagonalize the matrix but
> I am concerned because I don't see the matrix.
> >
> > Thanks,
> >
> > Adib Samin
> >
> >
> >
> >
> >
> >
> > ________________________________________
> > From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf
> of Vincenzo Verdolino <vincenzo.verdolino at gmail.com>
> > Sent: Tuesday, August 26, 2014 10:53 AM
> > To: PWSCF Forum
> > Subject: Re: [Pw_forum] Ph.x code help
> >
> > 12 pros is fine for the scf but try to change it for ph.x
> >
> > Sent from my iPhone
> >
> >> On 26/ago/2014, at 16:19, "Samin, Adib J." <samin.2 at buckeyemail.osu.edu>
> wrote:
> >>
> >> Thank you for your response. I am still getting errors running the
> code. I am indeed running it in parallel using 12 processors. How do I
> check for the consistencies mentioned below?
> >> Any clarification would be greatly appreciated.
> >>
> >> Thanks,
> >>
> >> Adib Samin
> >>
> >>
> >>
> >>
> >>
> >>
> >> ________________________________________
> >> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on
> behalf of Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> >> Sent: Tuesday, August 26, 2014 9:59 AM
> >> To: PWSCF Forum
> >> Subject: Re: [Pw_forum] Ph.x code help
> >>
> >> Dear Adib Samin,
> >>
> >>  How did you try to run the example, parallellising over the
> >> representations/q vectors? If yes, how many MPI tasks did you ask for,
> how
> >> many partitions for the representations/q vectors? Please check whether
> >> these are consistent.
> >>
> >>    Greetings from Sunny Montrouge,
> >>
> >>       apsi
> >>
> >>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> >>  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi /
> http://www.iki.fi/~apsi/
> >>  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> >>  Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
> >>
> >>
> >>> On Tue, 26 Aug 2014, Samin, Adib J. wrote:
> >>>
> >>>
> >>> Thank you for your help.
> >>>
> >>> I have attached below the scf.in file. I hope that helps in
> diagnosing the
> >>> problem.
> >>>
> >>> &control
> >>>   calculation='scf'
> >>>   restart_mode='from_scratch',
> >>>   pseudo_dir='./'
> >>>   outdir='/nfs/11/osu7834/'
> >>>   prefix='SIPH',
> >>> /
> >>> &system
> >>>   ibrav=2, celldm(1)=10.20, nat=2, ntyp=1,
> >>>   ecutwfc =16.0
> >>> /
> >>> &electrons
> >>>   conv_thr =  1.0d-9
> >>>   mixing_beta = 0.7
> >>> /
> >>> ATOMIC_SPECIES
> >>> Si  28.0855 Si.pz-vbc.UPF
> >>> ATOMIC_POSITIONS
> >>> Si 0.00 0.00 0.00
> >>> Si 0.25 0.25 0.25
> >>> K_POINTS
> >>>  10
> >>>   0.1250000  0.1250000  0.1250000   1.00
> >>>   0.1250000  0.1250000  0.3750000   3.00
> >>>   0.1250000  0.1250000  0.6250000   3.00
> >>>   0.1250000  0.1250000  0.8750000   3.00
> >>>   0.1250000  0.3750000  0.3750000   3.00
> >>>   0.1250000  0.3750000  0.6250000   6.00
> >>>   0.1250000  0.3750000  0.8750000   6.00
> >>>   0.1250000  0.6250000  0.6250000   3.00
> >>>   0.3750000  0.3750000  0.3750000   1.00
> >>>   0.3750000  0.3750000  0.6250000   3.00
> >>>
> >>>
> >>> Thanks,
> >>>
> >>> Adib Samin
> >>>
> >>>
> >>> Adib Samin
> >>>
> >>> Postdoc
> >>>
> >>> The Department of Aerospace and Mechanical Engineering
> >>>
> >>> The Ohio State University
> >>>
> >>>
> >>>
> >>>
> >>> ​
> >>>
> >>>
> >>>
> >>>
> ____________________________________________________________________________
> >>> From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on
> behalf of
> >>> Vincenzo Verdolino <vincenzo.verdolino at gmail.com>
> >>> Sent: Tuesday, August 26, 2014 5:38 AM
> >>> To: PWSCF Forum
> >>> Subject: Re: [Pw_forum] Ph.x code help
> >>> Dear,
> >>>
> >>> just make sure you
> >>>
> >>> cp -r -f SIPH.save /nfs/11/osu7834/
> >>>
> >>> sometimes it happens that your outir in the scf calculation is not the
> same
> >>> specified in your ph.x calculation
> >>>
> >>> could you also paste the scf.in job file?
> >>>
> >>> thanks
> >>>
> >>> vincenzo
> >>>
> >>>
> >>> On Mon, Aug 25, 2014 at 10:07 PM, Samin, Adib J.
> >>> <samin.2 at buckeyemail.osu.edu> wrote:
> >>>
> >>>     Dear Quantum Espresso users,
> >>>
> >>>
> >>>     I am trying to run the ph.x executable using a simple silicon
> >>>     example which I found online. I first perform the scf
> >>>     calculation and save the results and then use the same
> >>>     outdirectory and prefix when running the ph.x code. However, I
> >>>     keep getting the same error which says:
> >>>
> >>>     'Error in routine image_q_irr (1):
> >>>
> >>>       some images have no rapp'
> >>>
> >>>     I have attached the ph input file.
> >>>
> >>>     I would really appreciate it if someone can help explain to me
> >>>     why this is happening.
> >>>
> >>>
> >>> Phonons of Si at Gamma
> >>> &inputph
> >>> tr2_ph=1.0d-14,
> >>> amass(1)=28.0855,
> >>> prefix='SIPH',
> >>> outdir='/nfs/11/osu7834/'
> >>> fildyn='si.dynG',
> >>> /
> >>> 0.0 0.0 0.0
> >>>
> >>>
> >>>
> >>>     Thanks,
> >>>
> >>>     Adib Samin
> >>>
> >>>
> >>>
> >>>
> >>>     Adib Samin
> >>>
> >>>     Postdoc
> >>>
> >>>     The Department of Aerospace and Mechanical Engineering
> >>>
> >>>     The Ohio State University
> >>>
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
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> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
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