Sir, If I remove nosym and noinv then it gives error like below, so I put
those two
*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*
Reading input file...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%
Error in routine epsilon (19):
*non unifrom kpt grid*
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%
stopping ...
On Thu, Apr 27, 2017 at 6:10 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:
> 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",
> in publications or presentations arising from this work. More
> details at
> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Thanks & Regard
Jariwala Pinank H.
Research Scholar,
Department of Physics ,
Veer Narmad South Gujarat University
Surat-395 007 (Gujarat)
India.
e-mail : pinankjariwala at gmail.com
Mo. No: +91-9979579050
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