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" 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) = 4
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 outblocks ~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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