[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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