The output file has given the error info as follow: 24 Error in routine card_occupations (1): 25 Missing occupations, end of file reached You may simply add " occupations = ' tetrahedra ' " in the &system namelist for NSCF calculation.
-- GAO Zhe, Dr., Research Engineer, Quartz, Saint-Gobain Research (Shanghai), Wenjing-Road 55#, Minhang, Shanghai, China At 2013-03-24 07:29:41,"Kopinjol Baishya" <kopinjol at gmail.com> wrote: Hi, 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: &control 2 calculation='nscf' 3 prefix='silver', 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', 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', 6 wf_collect=.true., 7 verbosity='high', 8 / 9 &system 10 ibrav= 1, celldm(1) = 19.2, nat= 1, ntyp= 1, 11 occupations = 'from_input', 12 nspin=1, 13 nosym = .false. 14 force_symmorphic=.true., 15 tot_charge = +1, 16 nbnd = 200, 17 ecutwfc = 100.0, 18 ecutrho = 170.0 19 / 20 &electrons 21 diago_thr_init = 1.0e-6 22 diago_full_acc = .true. 23 / 24 ATOMIC_SPECIES 25 Ag 107.87 Ag.UPF 26 ATOMIC_POSITIONS 27 Ag 0.00 0.00 0.00 28 K_POINTS gamma 29 OCCUPATIONS 30 2 2 2 2 2 0 0 0 0 0 0 0 0 0 31 And here is the output file with the error: 2 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6Feb2013 at 8:25:40 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote.php 10 11 Parallel version (MPI & OpenMP), running on 192 processor cores 12 Number of MPI processes: 192 13 Threads/MPI process: 1 14 R & G space division: proc/nbgrp/npool/nimage = 192 15 16 Current dimensions of program PWSCF are: 17 Max number of different atomic species (ntypx) = 10 18 Max number of k-points (npk) = 40000 19 Max angular momentum in pseudopotentials (lmaxx) = 3 20 Waiting for input... 21 Reading input from standard input 22 23 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 24 Error in routine card_occupations (1): 25 Missing occupations, end of file reached 26 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 27 28 stopping ... 29 Application 14955548 exit codes: 134 30 Application 14955548 exit signals: Killed 31 Application 14955548 resources: utime ~20s, stime ~0s Rss ~9536 inblocks ~1085175 outblo cks ~2891880 I would really appreciate if someone could direct me as to what might be going wrong! Thanks in advance, Kopinjol Baishya Graduate Student, Materials Modeling Group, UIC -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130324/5fcb1449/attachment.html