<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class="">From PP/src/epsilon.f90:</div><div class=""><br class=""></div> NAMELIST / inputpp / prefix, outdir, calculation<br class=""> NAMELIST / energy_grid / smeartype, intersmear, intrasmear, nw, wmax, wmin, &<br class=""> nbndmin, nbndmax, shift<br class=""><br class="">It seems to me that variables nosym and noinv are not allowed in namelist energy_grid<div class=""><br class=""></div><div class="">Giovanni<br class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 27 Apr 2017, at 14:29, Pinank Jariwala <<a href="mailto:pinankjariwala@gmail.com" class="">pinankjariwala@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class=""><div class="">Dear qe users, <br class=""></div>I want to use epsilon.x to calculate optical property, but it shows error like below.<br class=""></div>My system has 40 atoms.<br class=""><div class=""><div class=""><div class=""><br class=""><b class="">Input file</b><br clear="all" class=""><div class=""><p class="gmail-MsoPlainText"><span style="font-family:"courier new"" class="">&inputpp<br class="">
outdir='./out/'<br class="">
prefix='SiH'<br class="">
calculation='eps'<br class="">
/<br class="">
&energy_grid<br class="">
smeartype='gauss'<br class="">
intersmear=0.136d0<br class="">
intrasmear=0.0d0<br class="">
wmax=20.0d0<br class="">
wmin=0.0d0<br class="">
nw=200<br class="">
shift=0.0d0<br class="">
nosym = .TRUE.<br class="">
noinv = .TRUE.<br class="">
/<br class="">
</span></p>
<b class="">output file</b><br class=""><p class="gmail-MsoPlainText"><span style="font-family:"courier new"" class=""><span class=""> </span>Program epsilon v.5.2.0 starts on
22Apr2017 at 14:31:18 <br class="">
<br class="">
<span class=""> </span>This program is part of the
open-source Quantum ESPRESSO suite<br class="">
<span class=""> </span>for quantum simulation of materials;
please cite<br class="">
<span class=""> </span>"P. Giannozzi et al., J.
Phys.:Condens. Matter 21 395502 (2009);<br class="">
<span class=""> </span>URL
<a href="http://www.quantum-espresso.org/" class="">http://www.quantum-espresso.org</a>", <br class="">
<span class=""> </span>in publications or presentations
arising from this work. More details at<br class="">
<span class="">
</span><a href="http://www.quantum-espresso.org/quote" class="">http://www.quantum-espresso.org/quote</a><br class="">
<br class="">
<span class=""> </span>Parallel version (MPI), running
on<span class=""> </span>16 processors<br class="">
<span class=""> </span>R & G space division:<span class=""> </span>proc/nbgrp/npool/nimage =<span class=""> </span>16<br class="">
<br class="">
<br class="">
<span class=""> </span>Reading input file...<br class="">
<br class="">
<span class=""> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<span class=""> </span>Error in routine epsilon (19):<br class="">
<span class=""> </span>reading namelist ENERGY_GRID<br class="">
<span class=""> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
<span class=""> </span>stopping ...<br class="">
</span></p>
</div><div class="">-- <br class=""><div class="gmail_signature"><div dir="ltr" class=""><div class=""><div class=""><div class=""><div dir="ltr" class=""><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class="">Thanks & Regard</span><br style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)" class=""><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class=""> </span><br style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)" class=""><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class="">Jariwala P. H.<br style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)" class=""></span><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class="">Research Scholar,</span><br style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)" class=""><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class="">Department of Physics ,</span><br style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)" class=""><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class="">V. N. S. G. University</span><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class=""></span><br style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)" class=""><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class="">e-mail : <a href="mailto:pinankjariwala@gmail.com" target="_blank" class="">pinankjariwala@gmail.com</a></span><span style="color:rgb(136,136,136);font-family:arial,sans-serif;font-size:12.7273px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;display:inline;float:none;background-color:rgb(255,255,255)" class=""></span><br class=""></div></div></div></div></div></div>
</div></div></div></div></div>
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<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">-- <br class=""><br class="">Giovanni Cantele, PhD<br class="">CNR-SPIN<br class="">c/o Dipartimento di Fisica<br class="">Universita' di Napoli "Federico II"<br class="">Complesso Universitario M. S. Angelo - Ed. 6<br class="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" class="">http://people.fisica.unina.it/~cantele</a><br class=""></div>
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