[Pw_forum] warings in scf.out

[Stefano Baroni]

Dear Max: this issue has been discussed zillions of times in this  
forum, and I think it is even well documented in the manuals. Please,  
search "fractional translation" in the forum archive, and I am sure  
you'll find lots of hints. Cheers - SB

On Mar 28, 2007, at 1:47 AM, 陳 少華 wrote:

> 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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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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