[Pw_forum] question on electron_dynamics and orthogonalization
Nichols A. Romero
naromero at gmail.com
Wed Mar 29 00:04:45 CEST 2006
This is a question about CP code (i.e. not PWSCF). I am using the CVS version.
Are the keywords
electron_dynamics & orthogonolization
completely independent of each other when
electron_dynamics = 'cg'
Forgive, my ignorance. I am mostly familiar with the PWSCF component
When doing an initial 'cg' calculation to get the groundstate on the
BO surface, doesn't the 'cg' routines impose the orthonomality
constraint automattically? Why does one need a seperate
*orthogonalization* keyword? (which has two different options?)
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
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