[Wien] Error in lapw2

[Marco Schowalter]

Hallo Tandon,

did you already tried to increase NUME and to recompile? Maybe NUME is 
too small.

cheers

Marco

Nandan Tandon wrote:
> I am doing two calculations with Monkhorst mesh of 12 kpts and 24 kpts for
> a 32 atom system. The 12 kpt computation converges well but the 24 kpts
> computation gives error in uplapw2.error as follows::
> 
> 'FERMI' -  NOT ENOUGH EIGENVALUES FOR291. ELECTRONS
>  'FERMI' - ELECN,ELN,EMIN,INDEX291.00000????????? 16.4879240726
>  'FERMI' -     INCREASE ENERGY WINDOW IN CASE.IN1
>  'FERMI' -  OR INCREASE PARAMETER NUME
>  'FERMI' -  OR DECREASE NE IN CASE.IN2
> 
> As per the userguide i have checked the number of eigen values in
> case.output1up/dn which is greater than the number of valence electrons.
> I have already increased the emin/emax window in case.in1c to -8.0/6.5
> respectively. 
> 
> Please let me know if there are any suggestions or any other quantity
> which needs to be checked.
> 
> Nandan.
> ******************************************************************************
> Nandan Tandon
> Research Student
> Department of Physics,
> University of Pune
> Pune-411007                             Tel.(O)5692678 ext 426
> MAHARASHTRA, INDIA.                     
> ******************************************************************************
> 
> 
> 
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