Hello,
Adding to Karim's answer, you should switch to a different broadening
function, one does that not take negative values, if you want to be sure
of remaining non-negative.
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 2 Jun 2017, Karim Elgammal wrote:
try to specify a value for 'degauss'; maybe 0.01-0.03
Karim Elgammal
PhD student at KTH
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