[Pw_forum] No symmetry! output file message

nizar aouni nizar.aouni at gmail.com
Mon Jul 23 18:51:56 CEST 2007


Dear PWSCF Users,

I run SCF calculations on quartz successefully.
When looking to the output file, there is a message " No symmetry!" and I am
using trigonal symmetry.
Could you please tell me where is the error if it exists.
The input file is:

&control

calculation='scf'

restart_mode='from_scratch',

pseudo_dir = '/home/pseudo/'

outdir= '/home/pwscftemp/'

prefix='quartz'

tstress = .true.

tprnfor = .true.

forc_conv_thr = 8.0D-2

nstep = 10

/

&system

ibrav = 4,

celldm(1) =9.2838,

celldm(3) =1.1000,

nat= 6,

ntyp=2,

ecutwfc = 30.0, ecutrho = 150.0

/

&electrons

conv_thr = 1.0e-6

mixing_beta = 0.5

/

ATOMIC_SPECIES

Si 28.086 Si.pbe-rrkj.UPF

O 15.9994 O.pbe-rrkjus.UPF

ATOMIC_POSITIONS

O 0.41211 0.26563 0.11865

O 0.14648 -0.26563 -0.11865

O 0.73438 0.14648 -0.21468

O 0.58789 -0.14648 0.21468

Si 0.46875 0.00000 0.00000

Si 0.53125 0.53125 0.33333

K_POINTS (Automatic)

2 2 2 1 1 1


Thank you in advanace for your help.
-- 
---------------------------------------------
Aouni Nizar
PhD Student
Department of Mechanical Engineering,
University of Houston
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