[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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