[Pw_forum] second call: A problem in calculating x phonons

Mamindla Ramesh ph14resch11002 at iith.ac.in
Fri Sep 30 06:31:41 CEST 2016


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 <
anbarakati at 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
>
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-- 
M. Ramesh
Research Scholar
Department of Physics
IIT Hyderabad
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