[Wien] Need to resolve the issue

[Gavin Abo]

Refer to the post at:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11451.html

On 8/12/2017 7:13 AM, Walayat Khan wrote:
> Dear Prof. Blaha and colleagues
>
> I the user of WIEN2k. Now, I am doing SO coupling calculation on GeTe,
> but in the first cycle I got error like
>
>   'FERMI' - EFERMI OUT OF ENERGY RANGE
>   'FERMI' - STOP IN EFI
>   'FERMI' - ENERGY OF LOWER BOUND                 :   1.79413
>   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  87.46042
>   'FERMI' - ENERGY OF UPPER BOUND                 :   1.79413
>   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  87.46050
>   'FERMI' - ADD   86.36690
>   'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
>   'FERMI' - NOS **************************************************
> **  testerror: Error in Parallel LAPW2
>
> and the structure which I used is Hexagonal
> RMT of:  Ge: 2.00 and Te= 1.99    (Note: these are automatically accepted radii)
>
> with best regard
> wilayat

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