[Pw_forum] charge is wrong

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sun Aug 20 23:01:18 CEST 2006

Hi again,

> > 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. 
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
> 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.
> >
> > Xiaohong
> >
> >
> -- 
> 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
> If you make something idiot-proof, the universe
> creates a better idiot.
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