Calculation of the density of state and graphite band structure

Posted on : June 04, 2018 (Mon) 23:53:07

by sellam abdellah

Hi professor
I am looking for the density of state and the band structure of the graphite, here is the file in and the graphical representation. I just want to confirm the results and thank you.
c----------------------Cgrap----------------------------------
dos data/c
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hcp 4.662504789 , 3.162606982 , 1 , 90 , 90 , 120,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra pbe mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 400 0.035
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
C 1 1.3300 0.0 2 6 100


c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0.0000 0.0000 0.25000 C
0.0000 0.0000 0.75000 C
1/3 2/3 0.250000 C
2/3 1/3 0.750000 C
c------------------------------------------------------------
c end
c 300
c--- Gm-point
c 0.000 0.000 0.000
c--- M-point
c 0.500 0.500 0.000
c--- K point
c 0.333333333 0.666666 0.000
c--- A-point
c 0.000 0.000 0.500
c--- L-point
c 0.500 0.500 0.500
c--- H-point
c 0.333333333 0.666666 0.500
c--- K point
c 0.333333333 0.666666 0.000
c----------



c------------------------------------------------------------

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