[Pw_forum] symmetry operation not allowed
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Apr 18 15:10:38 CEST 2008
Hi,
You can set up nr1, nr2, and nr3 manually.
Or change ecutrho gradually.
Also provide your affiliation, please.
Bests,`
Eyvaz.
--- 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
>
=== message truncated ===>
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-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
IFM, Linkoping University, Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
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