The ABINIT Users Mailing List ( CLOSED )

[xiangsitian@163.com]

dear forumC
           when I calculate energy band of BaVSe3,the band gap of BaVSe3 I 
get is zero.I puzzled.The input file is as follows:
# Computation of the band structure.
# First, a SCF density computation, then a non-SCF band structure calculation.

ndtset 2
prtwf2 0
#Dataset 1 : usual self-consistent calculation
kptopt1 1          # Option for the automatic generation of k points,
                   # taking into account the symmetry
nshiftk1 1
shiftk1  0.0 0.0 0.5
ngkpt1  8 8 8 
prtden1  1         # Print the density, for use by dataset 2
toldfe1  1.0d-10
nband1   60
#Dataset 2 : the band structure
iscf2    -2
getden2  -1
kptopt2  -7
nband2   60
ndivk2    50 50 50 50 50 50 50   # 10, 12 and 17 divisions of the 3 segments, 
delimited
nkpt2 351                       # by 4 points.
prtvol2 10
kptbounds2  0.0 0.0 0.0
            1/3 1/3 0.0
            1/2 0.0 0.0
            0.0 0.0 0.0
            0.0 0.0 0.5
            1/3 1/3 0.5
            0.5 0.0 0.5
            0.0 0.0 0.5
tolwfr2  1.0d-16
enunit2  1             # Will output the eigenenergies in eV 


#Definition of the unit cell

acell 12.74053353 12.74053353 10.85836631      
rprim  -sqrt(0.75)  1/2  0
             0  -1   0
             0  0    1

npsp 4
ntypat 3          
znucl 56 16 23          
ntypalch 1
mixalch  0.2 0.8
algalch 1
ntyppure 2
npspalch 2
        

#Definition of the atoms
natom 10           
typat 1 1 2 2 2 2 2 2 3 3       
xred        1/3 2/3 3/4
            2/3 1/3 1/4
            5/6 2/3 3/4
            1/3 1/6 3/4
            5/6 1/6 3/4
            2/3 5/6 1/4
            1/6 1/3 1/4
            1/6 5/6 1/4
            0.0 0.0 1/2
            0.0 0.0 0.0
occopt 1
#Definition of the planewave basis set
ecut 55         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure
nstep 300          # Maximal number of SCF cycles
diemac 12    
I hope your reply.Thank you.
                                                        Best regards,
                                                         xiang