[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
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