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[dolgos@iis.ee.ethz.ch]

Hello,

I'm quite new to abinit and DFT and tried to fix some problems, but 
somehow I failed. It would be very nice, if someone out there can help 
me.

I want to run bandstructure calculations for mole fractions. Therefore 
I tried the following: I took the double value of acell and kept my 
primitive vectors and thus defined 16 additional basis vectors to mimic 
the normal unit cell. All the other values in the input file are the 
same. For testing reasons I set 8 basis vectors to Ga and 8 basis 
vectors to As. But somehow the resulting bandstructure is strange. All 
8 bands are below -10 eV and differ in the shape from the original GaAs 
bandstructure. What is wrong??


Denis



__________________________________________________________________________________

chkprim 0

ndtset 2


#Dataset 1 : usual self-consistent calculation
kptopt1 1
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  4 4 4

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
tolwfr2  1.0d-12
enunit2  1


ecut 8


#Definition of the unit cell
acell  3*21.366           # 21.366 = 2 * 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 16           # There are 16 atoms
typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
xcart

  0.0  0.0  0.0                   #b1
  10.683  0.0  0.0                #b2
  5.3415  0.0  5.3415             #b3
  5.3415  5.3415  0.0             #b4
  0.0  5.3415  5.3415             #b5
  10.683  5.3415  5.3415          #b6
  16.0245  0.0  5.3415            #b7
  16.0245  5.3415  0.0            #b8
  3*2.67075                       #b9
  8.01225  8.01225  2.67075       #b10
  8.01225  2.67075  8.01225       #b11
  2.67075  8.01225  8.01225       #b12
  13.35375  2.67075  2.67075      #b13
  18.69525  8.01225  2.67075      #b14
  18.69525  2.67075  8.01225      #b15
  13.35375  8.01225  8.01225      #b16





#Definition of the SCF procedure
nstep 50
diemac 12.0