[Pw_forum] error ephsum using ph.x

[Elie Moujaes]

Dera Prof. Isaev,
 
Thanks a lot for the info. I have read the example which is I guess Example 7 in the guide but did not quite understand it.Anyhow will look out other examples .
 
regards
 
Elie
 


Date: Mon, 7 Feb 2011 08:09:21 -0800
From: eyvaz_isaev at yahoo.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] error ephsum using ph.x





Dear Elie,

>from elphsum : error #         2
>     q is not a vector in the dense grid


That means k-points set used in the first scf step and what you specified in elph.in file are incompatible, i.e. nq1,nq2,nq3 are not divisors of that numbers used to generate dense k-points 
set.

Regarding lambda.x, I guess, there was an example file (an input file) where an explanation was done.  If you can not find it (please search before) then contact me.
Besides, all info calculated via lambda.x  can now be obtained using matdyn.x

Bests,
Eyvaz. 

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com






From: Elie Moujaes <elie.moujaes at hotmail.co.uk>
To: pw_forum at pwscf.org
Sent: Mon, February 7, 2011 4:51:07 PM
Subject: [Pw_forum] error ephsum using ph.x



Dear all,
 
(1) First of all sorry to bombard you with a lot of questions but I am trying to perform the electron phonon calculation of monolayer graphene and I am facing some problems. when performing the ph.x command, after some time, I get an error:
 

from elphsum : error #         2
     q is not a vector in the dense grid
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

This is when trying to do calculations for one particular point. my input file is the following:
 
Electron-Phonon interaction for monolayer graphene
 &inputph
  tr2_ph=1.0d-14,
  prefix='elphmonograph',
  fildvscf='mgraphdv',
  amass(1)=12.0107,  
  outdir='/tmp/results_MOUJAES/',
  fildyn='elphmgraph.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=8, nq2=8, nq3=1  
 /
 
I have tried with lesser points like say nq1=2, nq2=2, nq3=1 and I did not get such an error. 
 
 
(2) My second question is about lambda.x .I have read the example in the QE package but have not really understood it fully. Can anyone briefly explain to me or just point out where there is more explanation about this executable..I fully understtod what it does though..
 
 
Regards and thanks for your time
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK

_______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110207/f0fed174/attachment-0001.htm