[Pw_forum] Negative values in density matrix.

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Tue Oct 9 18:13:31 CEST 2012

On 9 October 2012 17:07, <jorge.gallardo at cab.cnea.gov.ar> wrote:

> I ran many times pw.x with differents values of nr1, nr2, nr3, ranging
> from 300,300,30 to 1200,1200,120 (accordig to my desidered supercell
> dimensions). And, as far as I know, these values determine the "FFT grid"
> for output rho charge density.
Dear Jorge,
 I do not understand what you are trying to do. In particular, nr1, nr2 and
nr2 have nothing to do with defining a supercell: you should not change
them except in very special cases.

The fact that you get some negative rho  may or may not be normal depending
on a lot of factors you did not specify. Especially the geometry of your
crystal and the magnitude of said negative rho.

best regards

Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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