The ABINIT Users Mailing List ( CLOSED )

[pascal boulet <pascal.boulet@univ-provence.fr>]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA1

Hello Tim,

Another possibility would be to smear the electrons over several
states. This is useful when dealing with compounds with metallic
character.  Keywords are:
*occopt*=3, 4, 5, 6 and 7 and tsmear.

Hope this help,
Pascal



tim a écrit :
> I have an scf convergence issue that I cannot solve.  I've done simulations of
> bulk ZnS and bulk PbS that converge fine with my pseudopotentials (*.pspnc) and
> parameters.  I then try a slab calculation, and the PbS converges nicely, but a
> heterojunction of PbS|ZnS doesn't converge, no matter what I try.  I've changed
> iscf from 3-7 and 17, I've done diemix = 0.1-1 with iprcell = 145 and 161, or
> I've done diemac of 2~4 instead.  I've increased the number of bands, I've
> increased the supercell size to get more spacing between atoms.
>
> Is there anything else obvious to do that I'm missing?    How do you solve issues
> of convergence?
>

- --
Dr. pascal Boulet, computational chemist
Laboratoire Chimie Provence, UMR 6264
University of Aix-Marseille I
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**********
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.9 (GNU/Linux)
Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org

iEYEARECAAYFAkswdBwACgkQNLjdBN1V75kduACff46OFrIHbmoTt6rxj7P2Y1Y2
CMsAn03NLQUbWbzus5hduVLJjnpaYVfK
=nuNQ
-----END PGP SIGNATURE-----