[Pw_forum] charge is wrong
eyvaz_isaev at yahoo.com
Sun Aug 20 23:01:18 CEST 2006
> > Do you think this is a bug of this program.
NO, it is your own "bug", hopefully.
> Why will it stop for odd number of electrons?
Because you have 11*17=187 electrons, but due to an
integration schem you provided the program can not
collect all these electrons. ODD NUMBER of ELECTRONS
DEFINITELY is for metallic systems.
> This will not happen in some other software, e.g.
> WIEN2K or VASP.
At least in VASP by default ISMEAR=1, i.e.
Methfessel-Paxton broadening technique is used. So,
your system was considered as a metallic. More likely,
a similar schem was used for WIEN2K.
> If I do spin-polarized calculation, will it go on?
I do not think so if you treat your system as a
semiconductor. In such a case you will find total
number of electrons with spin up to be equal total
number of spin down electrons. I,e. total number of
electrons is even.
Besides, spin-polarized calculation is required if you
have a magnetic atom in your system. Otherwise it is
> well, do you get a correct result in that case?
> you should check the output whether the code
> automatically switches to LSDA.
> apart from the following the recommendations of
> you should realize that you have an odd number of
> for an element with an odd number of electrons...
> i guess you can take it from here. ;-)
> > Xiaohong
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
> Center for Molecular Modeling -- University of
> 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
> If you make something idiot-proof, the universe
> creates a better idiot.
> Pw_forum mailing list
> Pw_forum at pwscf.org
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