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[Emmanuel Arras <emmanuel.arras@cea.fr>]

I think nband is the same, whether you are spin polarized or not.


Aldo Humberto Romero a écrit :

1170.189.163.247.14.1216140213.squirrel@qro.cinvestav.mx" type="cite">

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