[Pw_forum] warings in scf.out

[陳 少華]

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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