call to ZHEGV failed
Posted: Sat Jan 30, 2010 1:59 pm
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
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