[Pw_forum] symmetry operation not allowed
Lily Anh
lily_physics at yahoo.com.sg
Fri Apr 18 16:14:06 CEST 2008
Thanks for your suggestion.
I have changed ecutwfc (from 20-50Ry every 5 Ry), ecutrho (200-1200 every 50), k grid. But nothing works. How to change nr1 nr2 nr3, larger or smaller?
The structure should have 4 symmetry operations while the code can not find any symmetry. I want to reduce the calculation time. That's why I want to remove the message like
warning: symmetry operation # 2 not allowed. fractional translation:
-0.4999900 -0.4999400 -0.5000000 in crystal coordinates
warning: symmetry operation # 3 not allowed. fractional translation:
0.0000100 -0.5000000 -0.2498700 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
-0.5000000 0.0000600 0.2501300 in crystal coordinates
Planes per process (thick) : nr3 = 45 npp = 4 ncplane = 8100
my input file is
&control
calculation='scf',
restart_mode='from_scratch',
prefix='h2o'
pseudo_dir = '/work/pwwork/pseudo/',
outdir='/work/pwwork/tmp/tmp1/'
tstress=.t.,
tprnfor=.t.
/
&system
ibrav = 8, celldm(1) = 15.69229199303824618227,celldm(2) =1.00,celldm(3) =.48458574181117533718,nat= 36, ntyp= 2,
ecutwfc=40,ecutrho=1200
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
O 15.9994 O.pbe-rrkjus..UPF
H 1.0079 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
O -0.00178 0.00473 0.00365
O 0.00177 0.50473 0.24622
O 0.13861 0.25239 0.61888
O 0.25932 0.63953 0.89389
O 0.24067 0.86042 0.39389
O 0.36138 0.24756 0.11888
O 0.49822 -0.00479 0.74622
O 0.50177 0.49521 0.50365
O 0.63861 0.74756 0.13098
O 0.74067 0.13953 0.35598
O 0.75932 0.36042 0.85598
O 0.86138 0.75239 0.63098
H 0.71747 0.77486 0.30843
H 0.78252 0.72509 0.80843
H 0.77591 0.21514 0.53383
H 0.72409 0.28481 1.03383
H 0.21747 0.22509 0.44143
H 0.28252 0..27486 -0.05857
H 0.22409 0.71514 0.71603
H 0.27591 0.78481 0.21603
H 0.42227 0.15633 0.02004
H 0.45437 0.40953 0.36230
H 0.83871 0.08712 0.26341
H 0.54563 -0.09047 0.88757
H 0.58770 0.03448 0.60370
H 0.57773 0.65633 0.22982
H 0.66128 0.41283 0.76341
H 0.04563 0.09042 -0.13770
H 0.08770 -0.03453 0.14616
H 0.92227 0.84362 0.72982
H -0.08771 0.46547 0.10370
H -0.04563 0.59042 0.38757
H 0.07773 0.34362 0.52004
H 0.16128 0.58712 0.98645
H 0.41229 0.53448 0.64616
H 0.33871 0.91283 0.48645
K_POINTS { automatic }
2 2 4 0 0 0
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