[Pw_forum] question on electron_dynamics and orthogonalization

[Nicola Marzari]

Nichols,

I'll let Paolo or Kostya or Ismaila confirm, but my guess is that once
electron-dynamics is "cg" you want a gram-schmidt orthogonalization.

We might implement an iterative ortho sometimes in the future, but I
believe at this stage gram-schmidt is the only choice.

Note that the latest CVS (2-3 days ago) has a number of calbec calls
removed, and should be faster.

We are still optimizing the code, but it should be fairly robust at this
stage - let us know of any feedback you might have.

					nicola


Nichols A. Romero wrote:

> Hey,
> 
> 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?)
> 
> Thanks,
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
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