[Pw_forum] eps calculation error

[Giovanni Cantele]

From PP/src/epsilon.f90:

  NAMELIST / inputpp / prefix, outdir, calculation
  NAMELIST / energy_grid / smeartype, intersmear, intrasmear, nw, wmax, wmin, &
                           nbndmin, nbndmax, shift

It seems to me that variables nosym and noinv are not allowed in namelist energy_grid

Giovanni

> On 27 Apr 2017, at 14:29, Pinank Jariwala <pinankjariwala at gmail.com> wrote:
> 
> Dear qe users, 
> I want to use epsilon.x to calculate optical property, but it shows error like below.
> My system has 40 atoms.
> 
> Input file
> &inputpp
> outdir='./out/'
> prefix='SiH'
> calculation='eps'
> /
> &energy_grid
> smeartype='gauss'
> intersmear=0.136d0
> intrasmear=0.0d0
> wmax=20.0d0
> wmin=0.0d0
> nw=200
> shift=0.0d0
> nosym = .TRUE.
> noinv = .TRUE.
> /
> 
> output file
>      Program epsilon v.5.2.0 starts on 22Apr2017 at 14:31:18 
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org <http://www.quantum-espresso.org/>", 
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/quote <http://www.quantum-espresso.org/quote>
> 
>      Parallel version (MPI), running on    16 processors
>      R & G space division:  proc/nbgrp/npool/nimage =      16
> 
> 
>      Reading input file...
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine epsilon (19):
>      reading namelist ENERGY_GRID
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> -- 
> Thanks & Regard
>  
> Jariwala P. H.
> Research Scholar,
> Department of Physics ,
> V. N. S. G. University
> e-mail :  pinankjariwala at gmail.com <mailto:pinankjariwala at gmail.com>
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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