[Wien] uplapw2.error

[Peter Blaha]

Check case.scf1up/dn. Does it look normal ?

What are the largest eigenvalues (below 1.0 ??) and how many eigenvalues 
do you have. Compare this with NE in case.in2.

Maybe you have to increase Emax in the last line of case.in1

On 11/27/2014 03:36 PM, Mohammed Abujafar wrote:
> Dear WIEN2k users,
>   I am doing mBJ calculations for spinpolarized system.I got the
> following error after 12 cycles in the last step(runsp_lapw -i 160):
>
> in cycle 12    ETEST: .0109052200000000   CTEST: .0915287
>   LAPW0 END
>   LAPW0 END
>   LAPW1 END
>   LAPW1 END
> FERMI - Error
>
>  >   stop error
> After searching in the error message, I found the following:
>
> Error in LAPW2
>   'FERMI' - EFERMI OUT OF ENERGY RANGE
>   'FERMI' - STOP IN EFI
>   'FERMI' - ENERGY OF LOWER BOUND                 :   0.92842
>   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  24.35237
>   'FERMI' - ENERGY OF UPPER BOUND                 :   0.92842
>   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  24.35412
>   'FERMI' - ADD   23.64000
>   'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
>   'FERMI' - NOS **************************************************
> How can I remove this error?Thanks a lot in advance.
> With best regards
> Mohammed
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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