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["Denis Dolgos" <denisd81@gmail.com>]

Dear all, 

I tried to use HGH pseudopotentials and tested it for GaAs. I put ecut to 100 and nstep to 100 because of convergence. The other parameters are the same as from the tutorial. The problem I face is that the band structure does not look like it should. The lower energy bands are somehow compressed. Can anybody please tell me, what I'm doing wrong?


Thanks a lot and best wishes, 

Denis




Here my input file:


ndtset 2


#Dataset 1 : usual self-consistent calculation
kptopt1 1
nshiftk 4
shiftk1  0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5
ngkpt1  10 10 10
prtden1 1
toldfe1  1.0d-6


#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -4
nband2   8
ndivk2  43 50 18 35 

kptbounds2  0.5  0.0  0.0 # L point
            0.0  0.0  0.0 # Gamma point
            0.0  0.5  0.5 # X point
            1/4 5/8 5/8   # U point
            0  0  0       # Gamma point in another cell.
tolwfr2  1.0d-12
enunit2  1 

ecut 100 


#Definition of the unit cell
acell  3*10.683
rprim  0.0  0.5  0.5 
       0.5  0.0  0.5 
       0.5  0.5  0.0 


#Definition of the atom types
ntypat 2 
znucl 31 33 



#Definition of the atoms
natom 2 
typat 1 2 
xred

   0.0  0.0  0.0
   1/4  1/4  1/4



#Definition of the SCF procedure
nstep 100
diemac 12.0