[Octopus-notify] [Octopus] #37: Unconsistent and radom SCF convergency

Octopus octopus-notify at tddft.org
Mon Jul 31 11:02:30 WEST 2006


#37: Unconsistent and radom SCF convergency
---------------------------+------------------------------------------------
  Reporter:  xavier        |       Owner:  anonymous           
      Type:  defect        |      Status:  new                 
  Priority:  critical      |   Milestone:                      
 Component:  octopus-core  |     Version:  trunk               
Resolution:                |    Keywords:  ifort, gfortran, scf
---------------------------+------------------------------------------------
Comment (by xavier):

 More bad news, I tried the pathscale compiler and it took 86-87 iterations
 to converge. Flags were:-Wall -O3 -march=auto -mcpu=auto (again mobile
 athlon64 in 32 bits mode).

-- 
Ticket URL: <http://www.tddft.org/trac/octopus/ticket/37>
Octopus <http://tddft.org/programs/octopus/>
A TDDFT solver



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