Dear QE users: When I run pp.x I get the error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% error opening d2tiofeno_f_74.wc1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% and not ..._72.wc1 as I stated in my question. Sorry for this mistake. Cheers, Eduardo Cisternas 2017-01-04 18:52 GMT-03:00 Eduardo Cisternas <[email protected] >: > Dear QE community: > > After suceesfull Car-Parrinello calculations in QE v.6.0 for thiols/Au111 > surface I wanted to obtain STM images for this system. > > My input was > > +++++++++++++++++++++++++++++++++++++++++ > > &control > > title = 'd2tiofeno_f', > > calculation = 'cp', > > disk_io = 'high', > > wf_collect = .TRUE., > > pseudo_dir = '/home/ecisternas/pseudos' > > restart_mode = 'restart', > > ndr = 73, > > ndw = 74, > > nstep = 10, > ... > +++++++++++++++++++++++++++++++++++++++++ > > and was completed satisfactorily in a cluster. > > However, the first thing I see is that I don´t get the .wfc files > and of course when I try to run pp.x > > I get the error: > > ... > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > error opening d2tiofeno_f_72.wc1 > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping .. > > > > I suspect that this could be a bug in the new version, because > I followed the same procedure using QE v5.1.1 and it worked > without problems, > > I will thank enormously any help with this issue. > > Best regards, > > -- > > *Dr. Eduardo Cisternas Jara* > Assistant Professor > 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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