[Pw_forum] error ephsum using ph.x

[Eyvaz Isaev]

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 


      
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