[Pw_forum] Ph.x code help
Samin, Adib J.
samin.2 at buckeyemail.osu.edu
Tue Aug 26 17:53:11 CEST 2014
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
>
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