[CPMD-list] two questions about MD

[Alessandro Curioni]

Zhang,


please use  diagonalization and SCF  for the wfn optimization   ( i.e. add 
LANCZOS DIAGONALIZATION)  when using KPOINTS -
there is a known bug in 3.11.1 for direct optimization (e.g. PCG) and 
k-points. This will be corrected in the new update soon to be for 
distribution.
Regarding the forces  on the costraint : in the file  CONSTRAINTS you have 
the trajectory of the constraint force .....



Alessandro

Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958




"qfzhang" <qfzhang at aphy.iphy.ac.cn> 
Sent by: cpmd-list-bounces at cpmd.org
02/23/2007 10:22 AM

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Subject
[CPMD-list] two questions about MD






Hi,expert!
   This is my first time to send email to this mailing list. I have two 
question
s in MD.
   The first one is about BOMD.I want to use k points to simulate the 
crystal sy
stem. but when I specified the keyword MOLECULAR DYNAMICS BO in $CPMD, and 
used 
KPOINTS MONKHORST-PACK, I find that the electronic energy in the loop of 
'force 
initialization' can never converge.I don't know why. Must I specified some 
speci
al keywords in the input file?
  The second is about the output file CONSTRAINTS. when I get the 
CONSTRAINTS fi
le. How can I get the constraint force? I have fixed the structure of 
distance d
ifference--DIFFER.


   best wishes
                                                   Qianfan Zhang
                                                    2007-02-23


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