[Pw_forum] convergence problem of FePc molecule

Paolo Giannozzi paolo.giannozzi at uniud.it
Mon Sep 1 22:44:36 CEST 2014

On Mon, 2014-09-01 at 21:47 +0200, Vincenzo Verdolino wrote

> As I understand this should not be a metal and you should not
> encounter troubles integrating around the Fermi level. So I would not
> specify smearing and degauss

in spin-polarized systems, either you fix the magnetization, or you
have to use broadening. In case of trouble with convergence, adding 
a small broadening is invariably the first thing to try. Removing it
doesn't look to me such a great idea.


Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

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