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 < [email protected]> 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 ([email protected] ) . 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- M. Ramesh Research Scholar Department of Physics IIT Hyderabad
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