The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

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