[Re:01] Calculation of the density of state and graphite band structure

Posted on : June 05, 2018 (Tue) 14:51:46

by Hitoshi GOMI

Hello sellam abdellah,

Your input seems correct.

However, practically speaking, inserting empty spheres sometimes improve the results.
Following the input that I previously prepared to calculate the graphite.
I hope it will help you.

Hitoshi GOMI

c--------------------graphite---------------------------------
go data/graphite
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 4.656, 2.7236, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.4 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
c------------------------------------------------------------
c ntyp
12
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
C1 1 1 0.0 2 6 100
C2 1 1 0.0 2 6 100
C3 1 1 0.0 2 6 100
C4 1 1 0.0 2 6 100
Vc1 1 1 0.0 2 0 100
Vc2 1 1 0.0 2 0 100
Vc3 1 1 0.0 2 0 100
Vc4 1 1 0.0 2 0 100
Vc5 1 1 0.0 2 0 100
Vc6 1 1 0.0 2 0 100
Vc7 1 1 0.0 2 0 100
Vc8 1 1 0.0 2 0 100
c------------------------------------------------------------
c natm
12
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c C1
1/3a 2/3b 0c C2
2/3a 1/3b 0c Vc1

0a 0b 1/4c Vc2
1/3a 2/3b 1/4c Vc3
2/3a 1/3b 1/4c Vc4

0a 0b 1/2c C3
1/3a 2/3b 1/2c Vc5
2/3a 1/3b 1/2c C4

0a 0b 3/4c Vc6
1/3a 2/3b 3/4c Vc7
2/3a 1/3b 3/4c Vc8
c------------------------------------------------------------