[Wien] FERMI - Error

[Peter Blaha]

Is this a "cubic" structure or not ???
with cubic symmetry c/a optimization is not allowed without breaking the symmetry.

Otherwise:   k-mesh ? Fermi method ?  starting density (restart form dstart) ?

Am 18.06.2013 16:09, schrieb mouhamed mahdi:
> Dearwien2k users
> i m performing a E vs C/a optimisation of GdCo2 structure from  -8% to 8%
> and i got this error:
>
> ERROR status in GdCo2_coa__-8.0
>>   stop error
>
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> FERMI - Error
>
> the file uplapw2.error contains :
>
> Error in LAPW2
>   'FERMI' -EFERMI  OUT OF ENERGY RANGE
>   'FERMI' - STOP INEFI
>
>   'FERMI' - ENERGY OF LOWER BOUND                 :  -0.91514
>   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>   'FERMI' - ENERGY OF UPPER BOUND                 :   3.00392
>
>   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  56.00000
>   'FERMI' - ADD   56.00000
>   'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.1140.1020.0001.116
>
>   'FERMI' - NOS **************************************************
>
> any helpPLZ
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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