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
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opotzel
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call to ZHEGV failed
Last edited by opotzel on Sat Jan 30, 2010 1:59 pm, edited 1 time in total.
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ds
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call to ZHEGV failed
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.
IALGO = 48
rather than the default setup for electronic structure SCF processes.
Hope it works well.
Last edited by ds on Wed Mar 24, 2010 9:01 am, edited 1 time in total.