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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