[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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