Are you using an old Wien2k version?
Using Wien2k version 13.1 and your struct file, I tried:
init_lapw -b -sp -ecut -9 -numk 100
runsp_lapw
The calculation seems to run fine without the error that you reported.
On 11/14/2013 5:51 AM, Vivek Jain wrote:
Dear All WIEN2k Users,
i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs
(100) substate. i attache case.struct & case.klist file. i give 100
k-mesh points which gives 9 k-point. following error occured in LAPW2
after 3 cycle of SCF calculation. is k-point sufficient for this
structure. RMT reduced by 3% and RMT*Kmax is 7.00.
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : 0.69642
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 202.65201
'FERMI' - ENERGY OF UPPER BOUND : 0.69642
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 202.67979
'FERMI' - ADD 201.66667
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
'FERMI' - NOS **************************************************
--
Warm Regards,
Vivek Kumar Jain
Department of Physics
MLSU Udaipur
08824670200
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
