[Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

[Mofrad, Amir Mehdi (MU-Student)]

I did as you told Tobias. It is running now (hope doesn't crash). 

Thank you all for your help everyone. 

Amir M. Mofrad
Graduate Research Assistant
Chemical Engineering Department
University of Missouri

________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Tobias Kloeffel <tobias.kloeffel at fau.de>
Sent: Friday, October 16, 2015 1:09 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

Hi,
try to remove all ',' in the control section:

outdir='./'

instead of

outdir='./',



Regards,
Tobias


Am 10/16/2015 um 11:00 PM schrieb Mofrad, Amir Mehdi (MU-Student):
> No, again the same problem.
>
> Amir M. Mofrad
> Graduate Research Assistant
> Chemical Engineering Department
> University of Missouri
>
> ________________________________________
> 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: Friday, October 16, 2015 2:57 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] PWscf_ERROR_5010  PLEASE_HELP
>
> Dear Amir,
>
>     Hmm, strange; what about 'pw.x -in sod.scf.in'?
>
>       Greetings,
>
>          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 Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote:
>
>> Thank you for your reply. I changed the ntype to ntyp and also put {automatic} next to the K_POINTS card (with one space). However,  I still get the same problem. The way I run is as follows:
>> pw.x <sod.scf.in > sod.scf.out
>>
>> Amir M. Mofrad
>> Graduate Research Assistant
>> Chemical Engineering Department
>> University of Missouri
>>
>> ________________________________________
>> 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: Friday, October 16, 2015 2:45 PM
>> To: PWSCF Forum
>> Subject: Re: [Pw_forum] PWscf_ERROR_5010  PLEASE_HELP
>>
>> Dear Amir,
>>
>>    There are a couple of small problems in your input ('ntyp', not 'ntyp',
>> the default mode for k points in 'tpiba', you shoudl add 'automatic' after
>> 'K_POINTS'), but as such I have no problem in reading the namelist
>> 'control'; thus a question, how did you try to start pw.x?
>>
>>      Greetings from Paris,
>>
>>         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 Fri, 16 Oct 2015, Mofrad, Amir Mehdi (MU-Student) wrote:
>>
>>> To whom it may concern,
>>>
>>>
>>> I am a new user to Quantum Espresso and I am willing to do some DFT calculations and vibrational frequency calculations on zeolite (which has a crystalline structure). When I
>>> run my Pw file I got the following error. I looked for the error everywhere on the internet and I was not able to solve it. I should say that my operating system is Linux and I
>>> could run all the examples of QE that have come with the installation. I also provide my input file below.
>>>
>>>
>>>
>>> ERROR:
>>>
>>>
>>>   task #         0
>>>       from  read_namelists  : error #      5010
>>>        reading namelist control
>>>
>>>
>>>
>>>
>>>
>>> INPUT FILE :
>>>
>>>
>>> &control
>>>    calculation='scf',
>>>    prefix='sod',
>>>    verbosity='high',
>>>    pseudo_dir='../../pseudo',
>>>    outdir='./',
>>> /
>>>
>>> &system
>>>    ibrav=1
>>>    ntype=2
>>>    nat=3
>>>    a=8.848
>>>    ecutwfc=20
>>> /
>>>
>>> &electrons
>>>    mixing_beta=0.7
>>> /
>>>
>>>
>>> ATOMIC_SPECIES
>>> Si 28.086 Si.pbe-rrkj.UPF
>>> O  16.00 O.pbe-rrkjus.UPF
>>>
>>> ATOMIC_POSITIONS {crystal}
>>> Si 0.25 0.0 0.5
>>> Si 0.25 0.5 0.0
>>> O 0.1366 0.4338 0.1490
>>>
>>> K_POINTS
>>> 6 6 6 1 1 1
>>>
>>>
>>>
>>> I would really appreciate it if you would help me.
>>>
>>>
>>> Best regards,
>>>
>>>
>>>
>>> Amir M. Mofrad
>>>
>>> Graduate Research Assistant
>>>
>>> Chemical Engineering Department
>>>
>>> University of Missouri
>>>
>>>
>>>
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--
M.Sc. Tobias Klöffel
=======================================================
Interdisciplinary Center for Molecular Materials (ICMM)
and Computer-Chemistry-Center (CCC)
Department Chemie und Pharmazie
Friedrich-Alexander-Universität Erlangen-Nürnberg
Nägelsbachstr. 25
D-91052 Erlangen, Germany

Room: 2.307
Phone: +49 (0) 9131 / 85 - 20421
Fax: +49 (0) 9131 / 85 - 26565

=======================================================
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Institute I: General Materials Properties
Friedrich-Alexander-Universität Erlangen-Nürnberg

Martensstr. 5, D-91058 Erlangen, Germany
Office 3.40
Phone: (+49) 9131 85 27 -486
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E-mail: tobias.kloeffel at fau.de

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