[Pw_forum] symmetry operation not allowed
lan haiping
lanhaiping at gmail.com
Fri Apr 18 14:59:43 CEST 2008
what is your problem ?
On Fri, Apr 18, 2008 at 2:06 PM, Lily Anh <lily_physics at yahoo.com.sg> wrote:
> 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
>
>
>
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--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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