[Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

[Tobias Kloeffel]

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
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=======================================================
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