[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


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