graphene band Structure
Posted: Mon Oct 25, 2010 3:42 pm
hi
i want to plot the Graphene band Structure ,my job run successfully but the result is not good
i think i didn't understand the meaning of acell very well
it is my input file
IS THERE ANY PROBLEM WITH MY INPUT ???
THANK'S IN ADVANCE
hamideh ,
i want to plot the Graphene band Structure ,my job run successfully but the result is not good
i think i didn't understand the meaning of acell very well
it is my input file
Code: Select all
#Graphen tention
ndtset 2
kptopt1 1
nshiftk1 1
shiftk1 0.0 0.0 0.5
ngkpt1 10 10 10
prtden1 1
toldfe1 1.0d-6
iscf2 -2
getden2 -1
kptopt2 -3
nband2 10
ndivk2 20 20 20 20 20 20 20
kptbounds2 1/2 0 0 # M point
0 0 0 # gamma point
1/3 1/3 0 # k point
1/2 0 0 # M point
1/2 0 1/2 # L point
1/3 1/3 1/2 # H point
0 0 1/2 # A point
tolwfr2 1.0d-12
enunit2 1
#rprim 1.0 0.0 0.0
# -0.5 0.866025 0.0
# 0.0 0.0 1.0
angdeg 90 90 120
acell 2.4941531 4.32 5 angstrom
ntypat 1
znucl 6
natom 4
typat 1 1 1 1
xangst 0.00000 0.72000 2.50000
0.00000 2.16000 2.50000
1.24708 0.00000 2.50000
1.24708 2.88000 2.50000
ecut 10
nstep 10
diemac 12.0
IS THERE ANY PROBLEM WITH MY INPUT ???
THANK'S IN ADVANCE
hamideh ,