graphene band Structure

Total energy, geometry optimization, DFT+U, spin....

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hamideh
Posts: 13
Joined: Sat Sep 18, 2010 3:13 pm

graphene band Structure

Post by hamideh » 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

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 ,

Robin
Posts: 61
Joined: Thu Jan 14, 2010 3:18 am

Re: graphene band Structure

Post by Robin » Wed Oct 27, 2010 2:20 am

Dear hamideh,

"kptopt2 -3" is the main problem. If you want to simulate Graphene, the cell size in z direction should be larger and the third number of ngkpt1 should be 1.

Sincerely,
Guangfu Luo

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