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

[Abdullah N. Albarakati]

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-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Mamindla Ramesh [ph14resch11002 at 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 <anbarakati at uqu.edu.sa<mailto: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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