<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">The output file has given the error info as follow:<div><div style="font-family: Helvetica, 'Microsoft Yahei', verdana;"><i></i></div><span style="color: rgb(255, 0, 0); font-size: 10px;"><div style="font-family: Helvetica, 'Microsoft Yahei', verdana;"><i style="color: rgb(255, 0, 0); font-size: 10px;"> 24 Error in routine card_occupations (1):</i></div><div style="font-family: Helvetica, 'Microsoft Yahei', verdana;"><i style="color: rgb(255, 0, 0); font-size: 10px;"> 25 Missing occupations, end of file reached</i></div></span><div style="font-family: Helvetica, 'Microsoft Yahei', verdana;"><i></i></div><div style="font-family: Helvetica, 'Microsoft Yahei', verdana;">You may simply add " <i></i><span style="color: rgb(0, 0, 255);"><i><span style="color: rgb(0, 0, 255);">occupations = '</span><a name="occupations" style="font-family: arial; line-height: 1.7;"><pre style="display: inline !important; color: rgb(0, 0, 255);">tetrahedra</pre></a></i></span><span style="line-height: 1.7;"><span style="color: rgb(0, 0, 255);"><i style="color: rgb(0, 0, 255);">' </i></span><i></i>" in the <i style="color: rgb(0, 0, 255);">&system</i> namelist for NSCF calculation.</span></div><a name="id3119661"></a><br><div>--<br>GAO Zhe, Dr.,<div>Research Engineer, Quartz,</div><div>Saint-Gobain Research (Shanghai),</div><div>Wenjing-Road 55#, Minhang, Shanghai, China</div></div><div id="divNeteaseMailCard"></div><br>At 2013-03-24 07:29:41,"Kopinjol Baishya" <kopinjol@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div dir="ltr">Hi,<div><br></div><div style="">I was trying to run the silver ion in quantum espresso. The scf calculation runs fine but the nscf calculation gives me an error and the job crashes. Here is the nscf input file:</div>
<div style=""><br></div><div style=""><div>&control</div><div> 2 calculation='nscf'</div><div> 3 prefix='silver',</div><div> 4 pseudo_dir='/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Y ambo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2',</div>
<div> 5 outdir = '/scratch/scratchdirs/kopinjol/Calculations/Projects/GW-Yambo/Ag/Ag-ion/Yam bo/ReCalc/Cnvg-Tests/PwScf-Cnvg-tests/Ecutwfc-100-Ecutrho-170/cdm-19.2/SAVE',</div><div> 6 wf_collect=.true.,</div>
<div> 7 verbosity='high',</div><div> 8 /</div><div> 9 &system</div><div> 10 ibrav= 1, celldm(1) = 19.2, nat= 1, ntyp= 1,</div><div> 11 occupations = 'from_input',</div><div> 12 nspin=1,</div>
<div> 13 nosym = .false.</div><div> 14 force_symmorphic=.true.,</div><div> 15 tot_charge = +1,</div><div> 16 nbnd = 200,</div><div> 17 ecutwfc = 100.0,</div><div> 18 ecutrho = 170.0</div><div> 19 /</div>
<div> 20 &electrons</div><div> 21 diago_thr_init = 1.0e-6</div><div> 22 diago_full_acc = .true.</div><div> 23 /</div><div> 24 ATOMIC_SPECIES</div><div> 25 Ag 107.87 Ag.UPF</div><div> 26 ATOMIC_POSITIONS</div>
<div> 27 Ag 0.00 0.00 0.00</div><div> 28 K_POINTS gamma</div><div> 29 OCCUPATIONS</div><div> 30 2 2 2 2 2 0 0 0 0 0 0 0 0 0</div><div> 31</div><div><br></div><div style="">And here is the output file with the error:</div>
<div style=""><br></div><div style=""><div> 2 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2013 at 8:25:40</div><div> 3</div><div> 4 This program is part of the open-source Quantum ESPRESSO suite</div><div>
5 for quantum simulation of materials; please cite</div><div> 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> 7 URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</div>
<div> 8 in publications or presentations arising from this work. More details at</div><div> 9 <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></div><div> 10</div>
<div> 11 Parallel version (MPI & OpenMP), running on 192 processor cores</div><div> 12 Number of MPI processes: 192</div><div> 13 Threads/MPI process: 1</div><div> 14 R & G space division: proc/nbgrp/npool/nimage = 192</div>
<div> 15</div><div> 16 Current dimensions of program PWSCF are:</div><div> 17 Max number of different atomic species (ntypx) = 10</div><div> 18 Max number of k-points (npk) = 40000</div><div> 19 Max angular momentum in pseudopotentials (lmaxx) = 3</div>
<div> 20 Waiting for input...</div><div> 21 Reading input from standard input</div><div> 22</div><div> 23 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> 24 Error in routine card_occupations (1):</div>
<div> 25 Missing occupations, end of file reached</div><div> 26 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> 27</div><div> 28 stopping ...</div><div> 29 Application 14955548 exit codes: 134</div>
<div> 30 Application 14955548 exit signals: Killed</div><div> 31 Application 14955548 resources: utime ~20s, stime ~0s Rss ~9536 inblocks ~1085175 outblo cks ~2891880</div><div><br></div><div style="">I would really appreciate if someone could direct me as to what might be going wrong!</div>
<div style=""><br></div><div style="">Thanks in advance,</div><div style=""><br></div><div style="">Kopinjol Baishya</div><div style="">Graduate Student,</div><div style="">Materials Modeling Group,</div><div style="">UIC</div></div></div><div style="">
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