The ABINIT Users Mailing List ( CLOSED )

[<venomdi2000@yahoo.com>]

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