Maybe there is a bit of misunderstanding: I think that Stefano was referring to fixed occupations, while Lorenzo to occupations given from input. I just want to point out that these are two different options to the occupations keyword in the &system namelist (Ali, please read carefully the documentation in Doc/INPUT_PW). Anyway they are both allowed with spin-polarized calculations and should be both viable to get the desired GS of the molecule.
Cheers GS Lorenzo Paulatto wrote: > In data 23 settembre 2009 alle ore 15:40:55, ali kazempour > <kazempoor2000 at yahoo.com> ha scritto: >> But esspresso don't allow fixed occupation for spin-polarized > > Dear Ali, > it does! You have to specify the occupations for spin up then, on a new > line, for spin down. > > that's all > > cheers > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
