[Re:03] Band structure of WSe2

Posted on : September 09, 2016 (Fri) 00:40:18

by Hitoshi GOMI

Hello Loc Duong,

ewidth may be too small for self-consistent calculation.
Please try the following input.

Hitoshi


c--------------------WSe2------------------------------------
go data/WSe2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.2021, 3.9488, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 2 74 100
Se 1 1 0 2 34 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 3/4c W
1/3a 2/3b 0.6211c Se
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c Se
1/3a 2/3b 0.8789c Se
c------------------------------------------------------------



c--------------------WSe2------------------------------------
spc data/WSe2
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.2021, 3.9488, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.9 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
W 1 1 0 2 74 100
Se 1 1 0 2 34 100
c------------------------------------------------------------
c natm
6
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 3/4c W
1/3a 2/3b 0.6211c Se
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c Se
1/3a 2/3b 0.8789c Se
c------------------------------------------------------------
300
0.0000000 0.0000000 0.0
0.0000000 0.5773503 0.0
0.3333333 0.5773503 0.0
0.0000000 0.0000000 0.0
0.0000000 0.0000000 0.5
0.0000000 0.5773503 0.5
0.3333333 0.5773503 0.5
0.0000000 0.0000000 0.5
c------------------------------------------------------------