[Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

[Ari P Seitsonen]

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
>>
>>
>>
>