ABINIT Discussion Forums

I am finding it difficult to compute the band structure of MnO meanwhile I have plotted the band structure of NiO and CoO
pls I need your help
Here is the input file
#Spin
nsppol 2
nspden 2
nspinor 1
spinat
0 0 1
0 0 -1
0 0 0
0 0 0
#Parameters
nstep 20

ecut 20

pawecutdg 20

iscf1 17

toldfe1 1.0d-6

occopt 1

kptopt 2

ndtset 4


#Structural parameters

acell 3*8.38




natom 4

ntypat 3

typat 1 2 2*3

znucl 25.00 25 8.00

xred
0.0 0.0 0.0
0.5 0.5 0.5
0.25 0.25 0.25
0.75 0.75 0.75



# Kpoint Grid

ngkpt1 4 4 4

nshiftk1 4

shiftk1
0.50 0.50 0.50
0.50 0.0 0.0
0.0 0.50 0.0
0.0 0.0 0.5

# LDA+U
usepawu 1
lpawu 2 2 -1
upawu 21.31 21.31 0.0 eV
jpawu 2.13 2.13 0.0 eV


# Dataset2: calculation of kss file
# Definition of k-points
iscf2 -2 # Non self-consistent calculation
getden2 -1 # Read previous density file
nband2 40
#nbandkss2 100 # Number of bands to store in KSS file
kptopt2 -3
ndivk2 10 12 17
kptbounds2
0.5 0.0 0.0
0.0 0.0 0.0
0.0 0.50 0.50
1.0 1.0 1.0


iscf3 -3
getden3 -1
getwfk3 1
nband3 40
prtdos3 2
ngkpt3 6 6 6


tolwfr2 1.0d-10
tolwfr3 1.0d-10


I have alsoo uploaded the log file