[Re:01] Band structure of WSe2

Posted on : September 08, 2016 (Thu) 14:49:24

by DUONG, DINH LOC

I have a test with the gaas example provided in the code. Still I can not get the band gap of gaas.

Could you give me some hints to solve this problem.

With many thanks,
Loc Duong

(This is the input file:
For first scf calcualtion----
c----------------------GaAs----------------------------------
go gaas_pot
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.684 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 500 0.035
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 1 1 0.0 2 31 100
As 1 1 0.0 2 33 100
Vc1 1 1 0.0 0 0 100
Vc2 1 1 0.0 0 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ga
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2
c------------------------------------------------------------

And for BSF calcualtion:
c----------------------GaAs----------------------------------
spc gaas_pot
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.684 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.5 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 50 0.035
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ga 1 1 0.0 2 31 100
As 1 1 0.0 2 33 100
Vc1 1 1 0.0 0 0 100
Vc2 1 1 0.0 0 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Ga
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2
300
0.0 0.0 0.0
0.0 0.0 1.0
#1.0 1.0 1.0
#0.0 0.0 0.0
#0.5 0.5 0.5

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