[Wien] EFERMI OUT OF ENERGY RANGE

[Gavin Abo]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131114/3585e80b/attachment.htm>