[Pw_forum] nscf calculation error

[GAO Zhe]

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



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