[CPMD-list] PCG minimize incompatible with kpoint?

Hua Bao hbao at purdue.edu
Wed Sep 12 14:38:19 CET 2007


Dear CPMD-user,

I am trying to use PCG MINIMIZE in the SCF run of a periodic solid. The 
CPMD is a parallel version compiled with MPI intel Fortran compiler. The 
error message is as follows,

PROGRAM STOPS IN SUBROUTINE k_pcgrad| Line Search not implemented yet 
[PROC=   2]

What is the problem here? I tried to use the default minimize algorithm 
and it reset many times and ran 1000 steps and still cannot get 
convergent. Is there any other choices for the wave function calculation?

Thanks,
Hua



More information about the CPMD-list mailing list