[Wien] Empty case.outputd

[Peter Blaha]

The error is much earlier. Check carefully the steps of nn, sgroup and 
symmetry.
Furthermore, your spheres are too small. Are some positions only 
partially occupied ??? Have you compared the distances in outputnn with 
values quoted in an exp. paper or ICSD-database ??

Am 05.06.2013 11:05, schrieb abdel Mar..:
> Dear Wien 2k users
> i'm doing calculation for Al2SiO7H4 structure, with 120  indep. atomic
> positions (336 in all the cell)
> space group P2/3 (monoclinic beta = 76), with automatically Generated RMT
>
> RMT(Si )= 1.42
> RMT(O) = 0.88
> RMT(H)= 0.48
> RMT(Al) = 1.39
>
> Rkmax = 3
> Gmax = 20
>
> 1k point
>
> initialisation fails at the dstart routine
>
>  >   dstart      (09:40:48) DSTART - Error
> 0.000u 0.007s 0:01.65 0.0%      0+0k 0+0io 8pf+0w
>
> -----> check in  case.outputd  if gmax > gmin, normalization
> cp: cannot stat `case.clmsum': No such file or directory
> -----> do you want to perform a spinpolarized calculation ? (n/y)
>
> lse
> 5 09:40 dstart.error
>
>   'DSTART' - can't open unit: 15
>   'DSTART' -        filename: case.in2c
>   'DSTART' -          status: old          form: formatted
>
> i tried with ROOT, GAUSS ....without success
>
> What should i do?
>
> regards
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671