[Pw_forum] symmetry operation not allowed
Lily Anh
lily_physics at yahoo.com.sg
Fri Apr 18 14:06:05 CEST 2008
Dear all,
I know this is a old question and I also read the previous
answer about this.
I test with different ecutwfc , ecutrho (until 30 times of ecutwfc) , and
K-grid. However, the problem still exists. Since the calculation expense is always in
concern, so I want to use symmetry during the calculation.
I attach the output and input file here for reference.
Output file:
Current
dimensions of program pwscf are:
ntypx =10 npk =40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8
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 = 90 npp = 8
ncplane =32400
Planes per
process (smooth): nr3s= 32 npps= 3
ncplanes= 4096
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 8 1960 109526 3 261 5323 76 838
2 8 1961 109525 3 261 5333 75 837
3 8 1961 109525 3 261 5325 75 837
4 8 1961 109525 3 261 5321 75 837
5 8 1961 109525 3 261 5321 77 837
6 8 1961 109525 3 261 5321 77 837
7 7 1960 109524 3 262 5338 77 837
8 7 1960 109524 3 261 5339 77 837
9 7 1960 109524 2 261 5337 77 837
10 7 1960
109524 2 261 5337 77 837
11 7 1960 109524 2 261 5335 77 837
12 7 1960 109524 2 261 5325 77 837
0 90 235251314295 32 3133 63955 917 10045
bravais-lattice
index = 8
lattice parameter
(a_0) = 15.6923 a.u.
unit-cell
volume = 1872.5343 (a.u.)^3
number of
atoms/cell = 36
number of atomic
types = 2
kinetic-energy
cutoff = 40.0000 Ry
charge density
cutoff = 1200.0000 Ry
convergence
threshold = 1.0E-08
beta = 0.7000
number of
iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
iswitch = 0
celldm(1)= 15.692292 celldm(2)= 1.000000 celldm(3)= 0.484586
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes:
(cart. coord. in units of a_0)
a(1) =
( 1.000000 0.000000 0.000000 )
a(2) =
( 0.000000 1.000000 0.000000 )
a(3) =
( 0.000000 0.000000 0.484586 )
reciprocal axes:
(cart.. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) =
( 0.000000 1.000000 0.000000 )
b(3) =
( 0.000000 0.000000 2.063618 )
PSEUDO 1 is
O (US) zval = 6.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh
of 1269 points
The
pseudopotential has 4 beta functions
with:
l(1)
= 0
l(2)
= 0
l(3)
= 1
l(4)
= 1
Q(r) pseudized
with 0 coefficients, rinner = 0.000 0.000 0.000
0.000 0.000
PSEUDO 2 is
H (US) zval = 1.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh
of 1061 points
The
pseudopotential has 2 beta functions
with:
l(1)
= 0
l(2)
= 0
Q(r) pseudized
with 0 coefficients, rinner = 0.000 0.000 0.000
atomic
species valence mass pseudopotential
O 6.00 15.99940 O ( 1.00)
H 1.00 1.00790 H ( 1.00)
No symmetry!
INPTU file:
&control
calculation='scf',
restart_mode='from_scratch',
prefix='h2o'
pseudo_dir = '/pwwork/pseudo/',
outdir=/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
Any reply is appreciated!
Regards
Lily
__________________________________________________________________
Yahoo! Singapore Answers
Real people. Real questions. Real answers. Share what you know at http://answers.yahoo.com.sg
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080418/ec93fe8f/attachment-0001.htm
More information about the Pw_forum
mailing list