Thank you very much Paolo! Now its is working. Saludos,
EC 2016-04-30 12:17 GMT-04:00 Paolo Giannozzi <[email protected]>: > 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 < > [email protected]> 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. >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- *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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