[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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