[Pw_forum] question on electron_dynamics and orthogonalization

Nichols A. Romero naromero at gmail.com
Thu Mar 30 00:41:11 CEST 2006


I notice that when I compile the code in serial mode (i.e. removed
both -D__MPI and -D__PARA) and then run the same calculation I get a
stress tensor of zero. I'm attaching my output. The forces and
energies do not change.

On 3/29/06, Nicola Marzari <marzari at mit.edu> wrote:
> Thanks.
> > I will play with it a bit more to see if I can isolate the problem. I
> > do recall that the stress changes on the order of 0.5 GPa per
> > component when I changed either
> > emass_cutoff
> > or
> > nr1b,nr2b,nr3b
> >
> The only reason while it would change with emass_cutoff is that
> you are not perfectly converged (I think). With enough iterations,
> emass_cutoff shouldn't matter; it is just a preconditioning to take
> into account that the hamiltonian is diagonally dominanant, in a plane
> wave basis set, with the diagonal diverging as G^2.
> nr1b... etc: well, let's revisit this as soon as CP is fixed. Paolo
> and Carlo have been kindly working on this.
>                         nicola
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
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Nichols A. Romero, Ph.D.
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Forest Hill, MD 21050
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