On the calculation of molecules and cluters
Posted: Mon May 11, 2009 6:42 pm
Daer Yambo Developers and users:
I have a bit confusion about the calculation of molecules and cluters use ABINIT,
First, on the groundstate calculation, if the system(molecules or cluters)have N number ofvalence electrons, which number of nband i should choose? or this choose is enough nband = (100% + 20%) of (valence el.)/2 ? or i shoul make a test?
Second, for generation the KSS file, the same confusion , which number of nband2 and nbandkss shoul i choose?
Thanks very much!
I have a bit confusion about the calculation of molecules and cluters use ABINIT,
First, on the groundstate calculation, if the system(molecules or cluters)have N number ofvalence electrons, which number of nband i should choose? or this choose is enough nband = (100% + 20%) of (valence el.)/2 ? or i shoul make a test?
Second, for generation the KSS file, the same confusion , which number of nband2 and nbandkss shoul i choose?
Thanks very much!