[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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