[Pw_forum] scf calculation stops at starting wfc ...

[Yong Xue]

Dear All
I am doing a relax calculation for a system composed of Na, Si, and O.
However, the calculations stops printing any results though it is still in
running.

The last line in the output file:

     starting charge  886.76971, renormalised to 1024.00000
     Starting wfc are 1232 atomic wfcs

here is my input:

&CONTROL

calculation = 'relax'

restart_mode = 'from_scratch'

pseudo_dir = './'

outdir = './scratch/'

prefix = 'Na4SiO4-300k_glass'

etot_conv_thr = 1e-5

forc_conv_thr = 1e-3

tstress = .true.

tprnfor = .true.

/

&SYSTEM

ibrav = 0

celldm(1) = 1.889

nat = 144

ntyp = 3

ecutwfc = 100

nosym = .false.

/

&electrons

electron_maxstep = 200

diagonalization='david'

startingpot = 'atomic'

startingwfc = 'atomic'

mixing_mode = 'plain'

conv_thr = 1.0d-8

/

&IONS

ion_dynamics = 'bfgs'

pot_extrapolation = 'atomic'

wfc_extrapolation = 'none'

/

ATOMIC_SPECIES

 O 15.9994 O.pbe-tm-gipaw.UPF

Na 28.086 Na_hard_pbe-20090916.UPF

Si 28.086 Si.pbe-tm-gipaw.UPF

CELL_PARAMETERS (alat)

8.997127919581955 -6.324877651395790 -0.850851588232427

0.000000000000000 12.030047148094420 -3.025645546360610

0.000000000000000 0.000000000000000 16.843099594116211

ATOMIC_POSITIONS (crystal)
thanks

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130515/eea02d84/attachment.html>