[CPMD-list] Fw: PCG minimize incompatible with kpoint?

[Alessandro Curioni]

Hua,

try to use PCG or LANCZOS DIAGONALIZATION   - please check the manual for 
proper lanczos set up -

Best Regards,


Alessandro
 
Alessandro CURIONI, PhD
Manager, Computational Sciences
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8803 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-44-7248633
Fax: +41-44-7248958




Hua Bao <hbao at purdue.edu> 
Sent by: cpmd-list-bounces at cpmd.org
09/12/2007 03:33 PM

To
cpmd-list at cpmd.org
cc

Subject
[CPMD-list] PCG minimize incompatible with kpoint?






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

_______________________________________________
CPMD-list mailing list
CPMD-list at cpmd.org
http://cpmd.org/mailman/listinfo/cpmd-list

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20070918/f559c36e/attachment.html