[Pw_forum] Error in LSDA calculation

[sbraccia carlo]

On Friday 23 April 2004 08:26 am, Sergei Lisenkov wrote:
> 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

Dear Sergei,
this warning message only tells that the extrapolation of the wavefunctions is 
not possible: there is no crash an the code goes on without extrapolation. 
The problem is that coefficients for the extrapolation are computed even if 
extrapolation is not required (and this causes troubles).
Note that this happens with the CVS version only (that at the moment is far 
from being stable) and does not depend on the spin polarization: I'll try to 
fix this bug as soon as possible.
carlo sbraccia