[Wien] Error in lapw2

[Nandan Tandon]

Dear Marco,

Thanks for your reply, but i have increased the NUME to 2000 already
and compiled the code. Actually there are not so many electrons in my
system anyway.

Nandan.

On Mon, 6 Dec 2004, Marco Schowalter wrote:

> 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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******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)5692678 ext 426
MAHARASHTRA, INDIA.                     
******************************************************************************