[Wien] lapw2 error for surface calculations

[Stefaan Cottenier]

Probably NUME is too small. Increase it (siteconfig_lapw, Dimension  
parameters) and recompile.

160 atoms... I hope you have a lot of computing power available.

Stefaan


> Dear wien2k users,
>   Thank you very much for your attentions. When I compute the In2O3   
> (001) surface with 160 atoms(2 slabs), I met following error in scf   
> calculations for lapw2:
>
>   'FERMI' - EFERMI OUT OF ENERGY RANGE
>    'FERMI' - STOP IN EFI
>    'FERMI' - ENERGY OF LOWER BOUND             :  -1.55146
>    'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>    'FERMI' - ENERGY OF UPPER BOUND            :  -0.31414
>    'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 500.00000
>    'FERMI' - ADD  500.00000
>    'FERMI' - SOS 0.0000.0000.0000.0000.0601.6000.0000.0000.7700.080
>    'FERMI' - NOS **************************************************
>   **  test error: Error in Parallel LAPW2
>
>
>   Please let me know, how could I solve it ?
>   With best wishes,
>   H.A.Rahnama
>
>
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