In data 08 agosto 2011 alle ore 23:15:43, Christopher Heard <CJH085 at bham.ac.uk> ha scritto: > Both will slow me down a lot, and I'd rather not have to. > Does anyone know, firstly if indeed I will have to do these magnetic > calculations, and secondly, why d9s1 should be more stable than closed > shell?
Dear Chriss, the reference configuration used to generate a good-quality pseudopotential have no influence on its behaviour when used in a bulk system. On the other hand, if the pseudo is low quality it should not be used at all. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
