[Pw_forum] warings in scf.out
陳 少華
chen_shao_hua197 at yahoo.com.tw
Tue Mar 27 19:47:32 CEST 2007
Dear members,
In scf.out , it shows some waring as below:
Ultrasoft (Vanderbilt) Pseudopotentials
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:
0.3333333 -0.3333333 -0.5000000 in crystal
coordinates
warning: symmetry operation # 5 not allowed.
fractional translation:
0.3333333 -0.3333333 -0.5000000 in crystal
coordinates
warning: symmetry operation # 6 not allowed.
fractional translation:
0.3333333 -0.3333333 -0.5000000 in crystal
coordinates
warning: symmetry operation # 15 not allowed.
fractional translation:
0.3333333 -0.3333333 -0.5000000 in crystal
coordinates
How to solve these warings ?
The cell structure in "scf.in" is
ibrav =4 , celldm(1) =6.261,celldm(3) = 1.61,
nat = 4, ntyp = 2, ecutwfc = 30.0,
ATOMIC_POSITIONS {crystal}
in 0.000000000 0.000000000 -0.000355437
in 0.666666667 0.333333333 0.499644563
n 0.000000000 0.000000000 0.377862274
n 0.666666667 0.333333333 0.877862274
K_POINTS {automatic}
6 6 4 0 0 0
Best Regards
max
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