[Wien] lapw2 error

[Peter Blaha]

Either   NUME  in SRC_lapw1/param.inc   is too small ???

Or change the k-mesh
or the FERMI method  (TEMPS)

Am 11.05.2012 13:45, schrieb ben amara imen:
> I work on supercell.when i optimize the cell's volume , the following error appears:
> Error in LAPW2
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
> 'FERMI' - STOP IN EFI
> 'FERMI' - ENERGY OF LOWER BOUND                 :   0.46445
> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  51.69435
> 'FERMI' - ENERGY OF UPPER BOUND                 :   0.46445
> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  51.69438
> 'FERMI' - ADD   51.03704
> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
> 'FERMI' - NOS **************************************************
>   what means ?? can you help me please
> thanks in advance
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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