<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p style="margin-top:0;margin-bottom:0">Paolo, thanks for replying.<br>
<br>
</p>
<p style="margin-top:0;margin-bottom:0"><span>v.5.4.0</span>.<br>
<br>
Regards.<br>
Lucas.<br>
</p>
<br>
<div style="color: rgb(0, 0, 0);">
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> em nome de Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Enviado:</b> quarta-feira, 10 de outubro de 2018 09:30<br>
<b>Para:</b> Quantum Espresso users Forum<br>
<b>Assunto:</b> Re: [QE-users] Gamma_only case not implemented CRASH</font>
<div> </div>
</div>
<meta content="text/html; charset=utf-8">
<div>
<div dir="ltr">QE version?<br>
</div>
<br>
<div class="x_gmail_quote">
<div dir="ltr">On Wed, Oct 10, 2018 at 2:01 PM Lucas Dória <<a href="mailto:lucasdoriacarvalho@hotmail.com" id="LPlnk133481" class="OWAAutoLink">lucasdoriacarvalho@hotmail.com</a>> wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="ltr">
<div id="x_m_6718956881107265270divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p style="margin-top:0; margin-bottom:0">Thanks for your reply, Lorenzo.<br>
<br>
The first round of calculations is an scf calculation where I use an automatic grid of k-points:<br>
<br>
</p>
<div>&SYSTEM<br>
celldm(1) = 6.04253156,<br>
degauss = 1.00000e-02,<br>
ecutrho = 148.0000,<br>
ecutwfc = 37.0000,<br>
ibrav = 0,<br>
nat = 7,<br>
nspin = 2,<br>
ntyp = 3,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
/<br>
<br>
<br>
&ELECTRONS<br>
conv_thr = 1.00000e-10,<br>
electron_maxstep = 200,<br>
mixing_beta = 0.7000,<br>
diagonalization = 'cg',<br>
startingpot = 'atomic',<br>
startingwfc = 'atomic+random',<br>
/<br>
<br>
K_POINTS {automatic}<br>
7 7 1 0 0 0</div>
<br>
The second one is a band calculation with the k-path calculated with XCrysDen (Gg M K Gg):<br>
<br>
<div>&SYSTEM<br>
celldm(1) = 6.04253156,<br>
degauss = 1.00000e-02,<br>
ecutrho = 148.0000,<br>
ecutwfc = 37.0000,<br>
ibrav = 0,<br>
nat = 7,<br>
nspin = 2,<br>
ntyp = 3,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization = 'cg',<br>
conv_thr = 1.00000e-08,<br>
electron_maxstep = 200,<br>
mixing_beta = 4.00000e-01,<br>
startingpot = 'atomic',<br>
startingwfc = 'atomic+random',<br>
/<br>
<br>
KPOINTS {tpiba_b}<br>
0.0000000000 0.0000000000 0.0000000000 1 1 1<br>
0.5000000000 0.0000000000 0.0000000000 6 1 1<br>
0.3333333333 0.3333333333 0.0000000000 6 6 1<br>
0.0000000000 0.0000000000 0.0000000000 1 1 1<br>
</div>
<br>
<p></p>
<p style="margin-top:0; margin-bottom:0">The third and last one is just an input for bands.x:<br>
<br>
</p>
<div>&BANDS<br>
filband = 'bands.dat',<br>
lsym = .false.,<br>
prefix = 'bands_F',<br>
outdir = '/tmp/scratch/ldoria/saida',<br>
/<br>
</div>
<br>
<p style="margin-top:0; margin-bottom:0">Best regards.<br>
Lucas.<br>
</p>
<br>
<div style="color:rgb(0,0,0)">
<hr style="display:inline-block; width:98%">
<div id="x_m_6718956881107265270divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank" id="LPlnk826383" class="OWAAutoLink">users-bounces@lists.quantum-espresso.org</a>>
em nome de Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank" id="LPlnk505511" class="OWAAutoLink">paulatz@gmail.com</a>><br>
<b>Enviado:</b> quarta-feira, 10 de outubro de 2018 04:39<br>
<b>Para:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank" id="LPlnk811923" class="OWAAutoLink">
users@lists.quantum-espresso.org</a><br>
<b>Assunto:</b> Re: [QE-users] Gamma_only case not implemented CRASH</font>
<div> </div>
</div>
<div class="x_m_6718956881107265270BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="x_m_6718956881107265270PlainText">Dear Lucas,<br>
please provide you input example (to the list, not to me) because:<br>
<br>
1. running bands.x after a calculation at the gamma point only does not <br>
make sense<br>
<br>
-or-<br>
<br>
2. if you did SCF with gamma only, NSCF with more k-points (which is <br>
questionable but legit) and bands.x afterwards, then this error should <br>
not occur, may be a bug<br>
<br>
kind regards<br>
<br>
<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank" id="LPlnk949189" class="OWAAutoLink">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" id="LPlnk152468" class="x_m_6718956881107265270OWAAutoLink OWAAutoLink" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a>
<div id="x_m_6718956881107265270LPBorder_GT_15391723554740.809483315321405" style="margin-bottom:20px; overflow:auto; width:100%; text-indent:0px">
<table id="x_m_6718956881107265270LPContainer_15391723554680.35071382818226515" style="width:90%; background-color:rgb(255,255,255); overflow:auto; padding-top:20px; padding-bottom:20px; margin-top:20px; border-top:1px dotted rgb(200,200,200); border-bottom:1px dotted rgb(200,200,200)" cellspacing="0">
<tbody>
<tr style="border-spacing:0px" valign="top">
<td id="x_m_6718956881107265270TextCell_15391723554700.9972521607613919" colspan="2" style="vertical-align:top; padding:0px; display:table-cell">
<div id="x_m_6718956881107265270LPRemovePreviewContainer_15391723554700.8112182806876864">
</div>
<div id="x_m_6718956881107265270LPTitle_15391723554700.338305895637116" style="color:rgb(33,33,33); font-weight:400; font-size:21px; font-family:"wf_segoe-ui_light","Segoe UI Light","Segoe WP Light","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; line-height:21px">
<a id="LPlnk293891" href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank" style="text-decoration:none" class="OWAAutoLink">users Info Page - lists.quantum-espresso.org</a></div>
<div id="x_m_6718956881107265270LPMetadata_15391723554720.17663784610374988" style="margin:10px 0px 16px; color:rgb(102,102,102); font-weight:400; font-family:"wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size:14px; line-height:14px">
<a href="http://lists.quantum-espresso.org" target="_blank" id="LPlnk572506" class="OWAAutoLink">lists.quantum-espresso.org</a></div>
<div id="x_m_6718956881107265270LPDescription_15391723554740.35266369886078663" style="display:block; color:rgb(102,102,102); font-weight:400; font-family:"wf_segoe-ui_normal","Segoe UI","Segoe WP",Tahoma,Arial,sans-serif; font-size:14px; line-height:20px; max-height:100px; overflow:hidden">
This is the mailing list for discussions about the Quantum ESPRESSO distribution. Only registered users can post. To see the collection of prior postings to the list, visit the users Archives.. Using users</div>
</td>
</tr>
</tbody>
</table>
</div>
<br>
</div>
</span></font></div>
</div>
</div>
</div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank" id="LPlnk433622" class="OWAAutoLink">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" id="LPlnk539214" class="OWAAutoLink">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="x_gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>