[Wien] Error in lapw2

Nandan Tandon nandan at physics.unipune.ernet.in
Sat Dec 4 11:51:13 CET 2004


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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