Dear Mamindla Ramesh, Thank you for quick response, I have did what you recommended, but the problem is still. The attached files are input, out and crash files.
Abdullah ________________________________ From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Mamindla Ramesh [ph14resch11...@iith.ac.in] Sent: Friday, September 30, 2016 7:31 AM To: PWSCF Forum Subject: Re: [Pw_forum] second call: A problem in calculating x phonons Hi, please do not calculate nscf and after scf calculation do ph.x On Fri, Sep 30, 2016 at 6:39 AM, Abdullah N. Albarakati <anbarak...@uqu.edu.sa<mailto:anbarak...@uqu.edu.sa>> wrote: Dear experts, I want to calculate x photons as described below: first run scf calculation, then a nscf calculation, then a ph.x run for a while and then stopped. the output is below: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine set_irr_sym_new (5722): wrong representation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... what should I do? thank you in advance, Abdullah ________________________________ This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify Email System Administrator (e_ad...@uqu.edu.sa<mailto:e_ad...@uqu.edu.sa> ) . Please note that any views or opinions presented in this email are solely those of the author and do not necessarily represent those of the Umm Al-Qura University. Finally, the recipient should check this email and any attachments for the presence of viruses. The Information Technology and Technical Support Center of Umm Al-Qura University accepts no liability for any damage caused by any virus transmitted by this email. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum -- M. Ramesh Research Scholar Department of Physics IIT Hyderabad ________________________________ This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify Email System Administrator (e_ad...@uqu.edu.sa ) . Please note that any views or opinions presented in this email are solely those of the author and do not necessarily represent those of the Umm Al-Qura University. Finally, the recipient should check this email and any attachments for the presence of viruses. The Information Technology and Technical Support Center of Umm Al-Qura University accepts no liability for any damage caused by any virus transmitted by this email.
CRASH
Description: CRASH
logZovZu-PHX.out
Description: logZovZu-PHX.out
ZovZu-PHX.in
Description: ZovZu-PHX.in
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