[Pw_forum] error in para_zcholdc
Sergey Lisenkov
proffess at yandex.ru
Sat Oct 21 01:36:27 CEST 2006
Dear developers,
I run the job using CVS version (19 October) of pwscf and got the following error:
exit write_ns
negative rho (up, down): 0.290E-02 0.290E-02
total cpu time spent up to now is 457.36 secs
total energy = -3931.72473920 Ry
Harris-Foulkes estimate = -3937.90523612 Ry
estimated scf accuracy < 0.00004312 Ry
total magnetization = 0.09 Bohr mag/cell
absolute magnetization = 33.08 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.10
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from para_zcholdc : error # 1385
a is not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Any hints?
Best wishes,
Sergey
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