[Pw_forum] charge is wrong
akohlmey at cmm.upenn.edu
Sun Aug 20 21:38:09 CEST 2006
On 8/20/06, Zheng Xiaohong <xzheng2 at ncsu.edu> wrote:
> nat = 17,
> Au 197.0 Au.pbe-nd-van.UPF
> Do you think this is a bug of this program. Why will it stop for odd
> number of electrons? This will not happen in some other software, e.g.
> WIEN2K or VASP.
well, do you get a correct result in that case?
you should check the output whether the code automatically
switches to LSDA.
> If I do spin-polarized calculation, will it go on?
apart from the following the recommendations of eyvaz,
you should realize that you have an odd number of atoms
for an element with an odd number of electrons...
i guess you can take it from here. ;-)
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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