<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>What you show is the output of a non-self consistent field (NSCF) calculation. I think that when you speak of DOS calculation most of the people here understand a dos.x run (or at least I did...)<div><br></div><div>I've tried your input files and they work fine for me!</div><div><br></div><div>Your nscf run stops almost at the end, just before (or while) writing the data to disk. Are you sure that you specified prefix and outdir correctly? (be careful that an empty value of $TMP_DIR would cause problems, obviously...)</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div><div><div><br><div><div><div>Il giorno 05/ago/2011, alle ore 06.15, Padmaja Patnaik ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><table cellspacing="0" cellpadding="0" border="0" style="position: static; z-index: auto; "><tbody><tr><td valign="top" style="font: inherit;">DOS output file has 474 lines. So quite a big one to add here. Adding the last few lines. It stops suddenly during the calculations without any error message in the dos.out file. Last lines of dos.out file are:<br>k =-0.3333-1.0000 0.0000 band energies (ev):<br><br> 11.4826 11.4826 11.9471 11.9471 14.5757 14.5757 16.4971 16.4971<br><br> k =-0.5000-1.0000 0.0000 band energies (ev):<br><br> 11.9360 11.9360 12.9428 12.9428 13.1796 13.1796 15.8993 15.8993<br><br> the Fermi energy is 12.6210 ev<br><br>Also attaching the input file for scf and dos calcualtions below. <br>scf input
file:<br>---------------------<br> &system<br> ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,<br> lspinorb=.true.,<br> noncolin=.true.,<br> starting_magnetization=0.0,<br> occupations='smearing',<br> degauss=0.02,<br> smearing='mp',<br> ecutwfc =30.0,<br> ecutrho =250.0,<br> /<br> &electrons<br> mixing_beta = 0.7,<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br>Pt 0.0 Ptrel.RRKJ3.UPF<br>ATOMIC_POSITIONS<br>Pt 0.0000000 0.00000000 0.0<br>K_POINTS AUTOMATIC<br>4 4 4 1 1 1<br>EOF<br><br>DOS input file:<br>---------------------<br><br>cat > pt.dos.in << EOF<br> &control<br> calculation='nscf'<br>
prefix='pt',<br> pseudo_dir = '$PSEUDO_DIR/',<br> outdir='$TMP_DIR/'<br> /<br> &system<br> ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,<br> lspinorb=.true.,<br> noncolin=.true.,<br> starting_magnetization=0.0,<br> ecutwfc =30.0,<br> ecutrho =250.0, nbnd=8,<br> occupations='tetrahedra'<br> /<br> &electrons<br> conv_thr = 1.0e-10<br> mixing_beta = 0.7 <br> /<br><br>ATOMIC_SPECIES<br>Pt 0.0 Ptrel.RRKJ3.UPF <br>ATOMIC_POSITIONS<br>Pt 0.0000000 0.00000000 0.0 <br>K_POINTS {automatic}<br> 12 12 12 0 0 0<br>EOF<br><br>Thanks and regards,<br><br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India<br><br>-<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div class="plainMail">Message: 3<br>Date: Thu, 4 Aug 2011 17:52:46 +0200<br>From: Gabriele Sclauzero <<a ymailto="mailto:gabriele.sclauzero@epfl.ch" href="x-msg://14/mc/compose?to=gabriele.sclauzero@epfl.ch">gabriele.sclauzero@epfl.ch</a>><br>Subject: Re: [Pw_forum] Error in example22<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="x-msg://14/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:298F3227-2006-4918-8750-E549B133CFDD@epfl.ch" href="x-msg://14/mc/compose?to=298F3227-2006-4918-8750-E549B133CFDD@epfl.ch">298F3227-2006-4918-8750-E549B133CFDD@epfl.ch</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>The error code issued by the shell script alone is not useful. Please provide more information (at least the output of the DOS calculations). With so little information
no one will be able to help you...<br><br>GS<br><br>Il giorno 04/ago/2011, alle ore 13.24, Padmaja Patnaik ha scritto:<br><br>> Hi All<br>> <br>> Example22 deals with fully relativistic pseudopotential. When I ran the example its running without error. But then I tried to calculate the density of states for Pt with fully relativistic pseudopotential and its giving the following error.<br>> <br>> running DOS calculation for Pt...Aborted<br>> Error condition encountered during test: exit status = 134<br>> Aborting<br>> <br>> I tried to generate full relativistic pseudopotential for Si, C and Cr and for all the cases the scf calculations are running but it gives the same (above) error in DOS calculation (which I communicated in the my last mail to this forum). But thinking that I might have done something wrong I tried with the given relativistic pseudopotential case for Pt in the code. But that also gives the same error. Can
anybody please help me finding out my probable mistake? Thanking in advance,<br>> regards<br>> <br>> Padmaja Patnaik<br>> Research Scholar<br>> Dept of Physics<br>> IIT Bombay<br>> Mumbai, India<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="x-msg://14/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>? Gabriele Sclauzero, EPFL SB ITP CSEA<br> PH H2 462, Station 3, CH-1015 Lausanne<br><br></div></blockquote></td></tr></tbody></table>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline"></span>
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