[Re:04] Band structure of WSe2

Posted on : September 09, 2016 (Fri) 13:07:44

by DUONG, DINH LOC

Hi Hitoshi,

Thank you so much for your help. Your input is working and the band gap is generated. I will try further to get better band structure.

In addition, I try to calculate monolayer WSe2 by removing one layer in the input (off course I should increase the vacuum size along z direction). However, I can not get a proper the band structure of monolayer.

Is it possible to use the package for slab model? Could you give me some hints to improve the data with slab model (e.g. mono WSe2)?

Thank you all your help again.

With best wishes,
Loc Duong

(The input file for monolayer:
For go:
c--------------------WSe2-from Hitoshi------------------------------------
go data/WSe2-mono_spin_orbit
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 srals mjw mag init
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
3
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c Se
c---------------------------------------------------------

for spc:
c--------------------WSe2-Hitoshi------------------------------------
spc data/WSe2-mono_spin_orbit
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 srals mjw mag 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
3
c------------------------------------------------------------
c atmicx atmtyp
1/3a 2/3b 1/4c W
2/3a 1/3b 0.3789c Se
2/3a 1/3b 0.1211c 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------------------------------------------------------------