<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">the error comes from the code lines<div class="">————</div><div class=""> !<br class=""> ! check on k point weights, no symmetry operations are allowed<br class=""> !<br class=""> DO ik = 2, nks<br class=""> !<br class=""> IF ( abs( wk(1) - wk(ik) ) > 1.0d-8 ) &<br class=""> CALL errore('grid_build','non unifrom kpt grid', ik )<br class=""> !<br class=""> ENDDO</div><div class="">————</div><div class=""><br class=""></div><div class="">The code finds different k-points with different weight, understanding that you do non have an</div><div class="">explicit uniform k-point grid, whereas the (initially uniform) k-point grid has been reduced by pw.x</div><div class="">using symmetry.</div><div class=""><br class=""></div><div class="">It is advisable to carefully look at the provided documentation (and possibly, additional</div><div class="">information available on the web trough google searches), before executing a calculation.</div><div class=""><br class=""></div><div class="">Under PP/Doc there is a quite explanatory eps_man.pdf user guide to epsilon.x, where at the beginning</div><div class="">it is EXPLICITLY stated that:</div><div class="">"Epsilon.x doesn't support the reduction of the k-points grid into the unreducible Brillouin zone, so the previous PW runs must be</div>performed with a uniform k-points grid and all k-points weights must be equal to each other, i.e. in the k-points card the k-points<br class="">coordinates must be given manually in \emph{crystal} or \emph{alat} or \emph{bohr}, but not with the \emph{automatic} option. Also the<br class="">auto-symmetrization of k-points grid can produce a non uniform distribution of k-points weights, in order to avoid this<br class="">PW's behavior the variable NOSYM must be set .TRUE. disabling auto-symmetrization.”<div class=""><br class=""></div><div class="">So you must to manually specify ALL k points belonging to a uniform grid and additionally set nosym=.true. in the nscf calculation,</div><div class="">in order to avoid auto-symmetrisation issues.</div><div class=""><br class=""></div><div class="">Giovanni</div><div class=""><br class=""><br class=""><div class=""><div><blockquote type="cite" class=""><div class="">On 27 Apr 2017, at 17:01, 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="">Sir, If I remove nosym and noinv then it gives error like below, so I put those two<div class=""><br class=""></div><div class=""><b style="font-size:12.8px" class="">Input file</b><br clear="all" style="font-size:12.8px" class=""><div style="font-size:12.8px" class=""><p class="gmail-m_2729854594356339863gmail-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-m_2729854594356339863gmail-MsoPlainText"><span style="font-family:"courier new"" class=""> Reading input file...<br class=""><br class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%<br class=""> Error in routine epsilon (19):<br class=""> </span><i style="font-size: 12.8px;" class="">non unifrom kpt grid</i></p><p class="gmail-m_2729854594356339863gmail-MsoPlainText"><span style="font-family:"courier new"" class=""> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%<br class=""><br class=""> stopping ...</span></p></div></div></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Thu, Apr 27, 2017 at 6:10 PM, Giovanni Cantele <span dir="ltr" class=""><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank" class="">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word" class=""><div class="">From PP/src/epsilon.f90:</div><div class=""><br class=""></div> NAMELIST / inputpp / prefix, outdir, calculation<br class=""> NAMELIST / energy_grid / <wbr class="">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 class=""><blockquote type="cite" class=""><div class=""><div class="h5"><div class="">On 27 Apr 2017, at 14:29, Pinank Jariwala <<a href="mailto:pinankjariwala@gmail.com" target="_blank" class="">pinankjariwala@gmail.com</a>> wrote:</div><br class="m_5588796110878681555Apple-interchange-newline"></div></div><div class=""><div class=""><div class="h5"><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="m_5588796110878681555gmail-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="m_5588796110878681555gmail-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/" target="_blank" class="">http://www.quantum-espresso.<wbr class="">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" target="_blank" class="">http://www.quantum-espresso.<wbr class="">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>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%<br class="">
<span class=""> </span>Error in routine epsilon (19):<br class="">
<span class=""> </span>reading namelist ENERGY_GRID<br class="">
<span class=""> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
<span class=""> </span>stopping ...<br class="">
</span></p>
</div><div class="">-- <br class=""><div class="m_5588796110878681555gmail_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>
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______________________________<wbr class="">_________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" target="_blank" class="">Pw_forum@pwscf.org</a><br class=""><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank" class="">http://pwscf.org/mailman/<wbr class="">listinfo/pw_forum</a></div></blockquote></div><br class=""><div class="">
<div style="letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word;" 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" target="_blank" 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" target="_blank" class="">http://www.researcherid.com/<wbr class="">rid/A-1951-2009</a><br class="">Web page: <a href="http://people.fisica.unina.it/~cantele" target="_blank" class="">http://people.fisica.unina.it/<wbr class="">~cantele</a><br class=""></div>
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