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
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