[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
of Q-Espresso.

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
443-567-8328 (C)
410-306-0709 (O)

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