[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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