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call to ZHEGV failed

Posted: Sat Jan 30, 2010 1:59 pm
by opotzel
Dear all,
In my calculations I frequently ran into the known "call to ZHEGV failed error". As recomended I commented the line #define USE_ZHEEVX in
davidson.F, subrot.F, and wavpre_noio.F and recompiled
VASP.
This worked fine.
But I wonder what in detail differs from regular calculations.
Because two runs of the same calculation with and without the subroutine differed in energy.
Thanks

call to ZHEGV failed

Posted: Wed Mar 24, 2010 9:01 am
by ds
I also met this problem. However I do not recompile VASP. I am trying use
IALGO = 48
rather than the default setup for electronic structure SCF processes.
Hope it works well.