[Pw_forum] scf calculation stops after 'Starting wfc are 476 atomic wfcs' without other informaiton
Yong Xue
yongx837 at gmail.com
Mon Jun 24 18:19:41 CEST 2013
Dear all
I want to calculate nmr for a system with C, H, and O. however, the scf
calculation stops after printing out 'Starting wfc are 476 atomic wfcs'
and gives no other information.
Can anybody helps me to find the reason?
thanks in advance
here is my input
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
pseudo_dir = './'
outdir = './tmp/'
prefix = 'CO-H2'
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
celldm(1) = 10.48798
nat = 64
ntyp = 3
ecutwfc = 80
nosym = .true.
/
&ELECTRONS
electron_maxstep = 200 ,
conv_thr = 1.0D-14 ,
diagonalization = 'david' ,
mixing_mode = 'plain' ,
mixing_beta = 0.5 ,
/
CELL_PARAMETERS (alat)
10.6547946580331452 -0.3386747311868569 -0.8431839165750273
-0.2754790174056955 7.1293586592222820 1.0328186243668096
-0.5406487721765952 0.9619654160915231 8.4384100722057909
ATOMIC_SPECIES
O 15.9994 O.pbe-tm-new-gipaw.UPF
C 12.01017 C.pbe-tm-new-gipaw.UPF
H 1.00794 H.pbe-tm-new-gipaw.UPF
ATOMIC_POSITIONS (crystal)
...............
Xue
--
Ms. Xue Yong(雍雪)
Department of Physics and Engineering Physics
University of Saskatchewan
116 Science Place
Saskatoon, SK S7N 5E2
Canada
Tel: +1 306 261 2369
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