[Wien] error in LAPW2

[Peter Blaha]

It cannot calculate the fermi energy.

Check case.scf1

a) Something went wrong previously (wrong input, diverging scf) --> no 
reasonable eigenvalues

b) Emax is too low in case.in1  (not enough eigenvalues)

c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2)

d) use more k-points ....


On 03/12/2013 07:56 AM, ber moh wrote:
> Dear all:
>          My program stopped at lapw2 and an error message was printed into
> lapw2.error:
>
> Error in LAPW2
>   'FERMI' - EFERMI OUT OF ENERGY RANGE
>   'FERMI' - STOP IN EFI
>   'FERMI' - ENERGY OF LOWER BOUND                 :  -9.01157
>   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>   'FERMI' - ENERGY OF UPPER BOUND                 :   3.01201
>   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 340.00000
>   'FERMI' - ADD  340.00000
>   'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335*****
>   'FERMI' - NOS **************************************************
>
> What does this mean?
>
>
> Best regards
>
>
>
>
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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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Email: blaha at theochem.tuwien.ac.at    WWW: 
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