[Wien] dstart error

[Lyudmila Dobysheva]

14.06.2013 11:12, wasim raja Mondal wrote:
>      ATOM  1  Ba1        ATOM  5  O 5
>   RMT(  1)=2.50000 AND RMT(  5)=0.00000
>      ATOM  2  Ba2        ATOM  6  O 6
>   RMT(  2)=2.50000 AND RMT(  6)=0.00000
>      ATOM  5  O 5        ATOM  5  O 5
>   RMT(  5)=0.00000 AND RMT(  5)=0.00000
> atom  Z   RMT-max   RMT
>   1  56.0  2.50000  2.50000
>   2  56.0  2.50000  2.50000
>   3  44.0  1.98   1.98
>   4  44.0  1.98   1.98
>   5   8.0  0.00   0.00
>   6   8.0  1.70   0.00

We see that already at the very first stage (setrmt) you have problems: 
the atomic radii of 5 and 6 atoms are zero, which is certainly wrong.

Later the symmetry program also shows an error in symmetry operations:
>   ERROR: (multiplicity of atom           4 )*(number of
> pointgroup-operations)
>   ERROR: is NOT = (number of spacegroup-operations)
>   ERROR: MULT:          24  ISYM:           6  NSYM          24
>   ERROR: Check your struct file with    x sgroup

And you have already an advice from the clever program:
> STOP: YOU MUST FIX your struct file

Search the error in the struct file, if you fail - send it as attachment.

Best wishes
   Lyudmila Dobysheva
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