[Pw_forum] Error with post-processing for CP calculations

[Eduardo Cisternas]

Thank you very much Paolo! Now its is working.

Saludos,

EC

2016-04-30 12:17 GMT-04:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> The "true" file name in CP is "outdir"/"prefix"_"ndw", where ndw is a
> number specified in input (62 in your case). See
> CPV/example/Restart_example/
>
> Paolo
>
> On Sat, Apr 30, 2016 at 6:02 PM, Eduardo Cisternas <
> eduardo.cisternas at ufrontera.cl> wrote:
>
>> Dear QE users:
>>
>> I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over
>> Au111
>> surface. The first part of control section of the input file is:
>>
>> +++++++++++++++++++++++++++++++++++++++++
>>
>> &control
>>
>>     title = 'd2tiofeno_b0',
>>
>>     calculation = 'cp',
>>
>>     disk_io = 'high'
>>
>>     pseudo_dir = '/home/ecisternas/pseudos'
>>
>>     restart_mode = 'restart',
>>
>>     ndr = 61,
>>
>>     ndw = 62,
>>
>>     nstep  = 20,
>> ...
>> +++++++++++++++++++++++++++++++++++++++++
>>
>> and it was launched from directory:
>>
>> /home/ecisternas/2015/d2tiofeno_b0
>>
>> The job were completed satisfactorily in a cluster.
>>
>> However, when I try to compute the charge density using post-processing
>> (pp.x)
>> with the input file:
>>
>> +++++++++++++++++++++++++++++++++++++++++
>> &inputpp
>>     prefix = 'd2tiofeno_b0'
>>     filplot = 'd2tio.charge'
>>     outdir = '/home/ecisternas/2015/d2tiofeno_b0/'
>>     plot_num = 0,
>>  /
>>  &plot
>>     nfile = 1,
>>     filepp(1) = 'd2tio.charge',
>>     iflag = 3,
>>     output_format = 6,
>>     e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,
>>     e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,
>>     e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,
>>     x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0,
>>     nx = 40, ny=40, nz=40,
>>     fileout='d2tio.charge001.dat'
>> +++++++++++++++++++++++++++++++++++++++++
>>
>> I`ve got the error:
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      task #         1
>>      from pw_readfile : error #         1
>>      error opening xml data file
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> I will thank enormously any help with this problem.
>>
>> Best regards,
>>
>> --
>>
>> *Dr. Eduardo Cisternas*
>> Assistant Professor
>> Physics Department
>> Universidad de La Frontera
>>
>> *Temuco - CHILE*
>> F: +56 - 45 - 232 52 46
>>
>>
>> La información contenida en este correo electrónico y cualquier anexo o
>> respuesta relacionada, puede contener datos e información confidencial y no
>> puede ser usada o difundida por personas distintas a su(s) destinatario(s).
>> Si usted no es el destinatario de esta comunicación, le informamos que
>> cualquier divulgación, distribución o copia de esta información constituye
>> un delito conforme a la ley chilena. Si lo ha recibido por error, por favor
>> borre el mensaje y todos sus anexos y notifique al remitente.
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>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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>



-- 

*Dr. Eduardo Cisternas Jara*
Director Magister en Ciencias mención Física
Universidad de La Frontera

*Temuco - CHILE*
F: +56 - 45 - 232 52 46

-- 
La información contenida en este correo electrónico y cualquier anexo o 
respuesta relacionada, puede contener datos e información confidencial y no 
puede ser usada o difundida por personas distintas a su(s) destinatario(s). 
Si usted no es el destinatario de esta comunicación, le informamos que 
cualquier divulgación, distribución o copia de esta información constituye 
un delito conforme a la ley chilena. Si lo ha recibido por error, por favor 
borre el mensaje y todos sus anexos y notifique al remitente.
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