[Wien] Need to resolve the issue

Walayat Khan walayat76 at gmail.com
Sat Aug 12 15:13:34 CEST 2017


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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