[Pw_forum] Error in LSDA calculation
Sergei Lisenkov
proffess at yandex.ru
Fri Apr 23 08:26:21 CEST 2004
Dear PWscf authors and users,
I got ne follow error in LSDA calculation, but code did not stop. It is working now.
......
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from find_alpha_and_beta : error # -1
det < 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
NEW-OLD atomic charge density approx. for the potential
npt with rhoup < 0: 366221, npt tot 10077696, 3.63 %
npt with rhodw < 0: 366221, npt tot 10077696, 3.63 %
total cpu time spent up to now is 114083.23 secs
.....
What does it mean? Does the result correct?
Thnak you very much,
Best wishes,
Sergey
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