[Wien] Error in lapw2

[Torsten Andersen]

Dear Nandan,

yes, this looks strange. If I remember correctly, NUME is per k-point, 
so increasing the number of k-points should not make a difference.

However, I have occationally had a problem with lapw2 for increasing 
number of k-points. The problem disappears when I reduce the 
optimization in the compiler. You might try that as well (first -O0 to 
check if it disappears without optimization, then higher levels). The 
problem also disappears when I k-point parallelize...

Best regards,
Torsten Andersen.

Nandan Tandon wrote:
> Dear Marco,
> 
> Thanks for your reply, but i have increased the NUME to 2000 already
>>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.
>>>


-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/Circular1.pdf