The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Within Abinit, for non spin-polarised calculation the bands can be
occupied by two electrons. Then you need twice less electrons for such
computations.

PMA

On Tue, Jul 15, 2008 at 7:37 PM, Emmanuel Arras <emmanuel.arras@cea.fr> wrote:
> I think nband is the same, whether you are spin polarized or not.
>
>
> Aldo Humberto Romero a écrit :
>
> It is clear from you input that you have use A SINGLE NBAND
> and the number of bands should be at least
>
> sum_i  (number_of_valence_electrons)*number_atoms_of_type_i_unit_cell
>
> half of this number if it is a spin polarized and
> at least this number it is spin polarized
>
> regards
>
> -aldo.
>
> PS are you sure you want to do calculations for a single K point?
>
>
>
>
> Dear Abinit users,
>
> I am doing calculation on GaAs, Actually I try to repeat everything I
> learn
> from abinit tutorial 1-4. But I have problem when I try to get the
> interatomic
> distance. I got these lines in log file
>
> ------------------------------------------------------------------------------------------------------------------------------
> inkpts : istwfk preprocessed, gives following first values (max. 6): 2
>
>  chkneu : ERROR -
>   Initialization of occ, with occopt= 1
>   There are not enough bands to get charge balance right
>  Action : modify input file ...
>   (check the pseudopotential charges, the variable charge,
>   and the declared number of bands, nband)
>
>  leave_new : decision taken to exit ...
>
> ----------------------------------------------------------------------------------------------------------------------------------
>
> My input file is
> --------------------------------------------------------------------------------------------------------------------------------
>
> ionmov        4
> ntime 10
> tolmxf        5.0d-4
> xcart
>    0.0        0.0  0.0
>    0.50 0.0  0.50
>    0.0        0.50 0.50
>    0.50 0.50 0.0
>    0.25 0.25 0.25
>    0.75 0.75 0.25
>    0.75 0.25 0.75
>    0.25 0.75 0.75
> toldff        5.0d-5
> nband  1
> acell 10.64388 10.64388 10.64388
>
>
> #Definition of the atom types
>
> ntypat 2        # There is one type of atom
> znucl 31 33
>
>
> #Definition of the atoms
>
> natom 8                     # There are eights atoms
> typat  1 1 1 1 2 2 2 2
>
>
> #Definition of the planewave basis set
>
> ecut 10.0
>
>
> #Definition of the k-point grid
>
> nkpt 1
>
>
> #Definition of the SCF procedure
>
> nstep 20
> diemac 2.0
> ----------------------------------------------------------------------------------------------------------------------------
>
> Please tell me how too solve my problem. Thank you in advance for the help
>
>
>
> ---------------------------------------------------
> Prof. Aldo Humberto Romero
> CINVESTAV-Unidad Queretaro
> Libramiento Norponiente 2000
> CP 76230, Queretaro, QRO, Mexico
> tel: 442 211 9909
> fax: 442 211 9938
> email: aromero@qro.cinvestav.mx
>        aldorome@gmail.com
> www: qro.cinvestav.mx/~aromero
>
>



-- 
Pierre-Matthieu Anglade