Band structure of WSe2

Posted on : September 07, 2016 (Wed) 18:29:39

by DUONG, DINH LOC

Dear Akai-KKR admins,

I have try to calculate the band structure of bulk WSe2 but I failed to see the band gap of WSe2.

Below is my input file.

Is there any visualization program to see the input structure of Akai-kkr? I think it will be very useful to check it. I am afraid that the structure I put in can be wrong.

Thank you for all your help in advance.

With best wishes,
Loc Duong


For first scf calculation:
go WSe2-bulk_pot
#- brvtyp a c/a b/a alpha beta gamma ----------------#
#fcc 10.822 1.0 1.0 90.0 90.0 90.0#
trc 6.202080818 3.948811634 1 90 90 120
#3.2774481773 0.0000000000 0.0000000000
#-1.6387240887 2.8383533812 0.0000000000
#0.0000000000 0.0000000000 20.0000000000
#- edelt ewidth reltyp sdftyp magtyp record----------------------#
0.001 1.0 srals gga91 mag init
#- record outtyp bzqlty maxiter pmix ----------------------#
update h 500 0.02
#- ntyp -------------------------------------------------------#
2
c#- type ncmp rmt field lmx anclr conc -------------------#
c#Co 1 0 0 3 27 100.0
c#CrFe 2 0 0 3 24 60.0
c# 26 40.0
c#Al 1 0 0 2 13 100.0
W 1 0 0 3 74 100
Se 1 0 0 3 34 100
c#- natm -------------------------------------------------------#
6
c#- atmicx -------------------- atmtyp -------------------------#
c#0.25000 0.25000 0.25000 Co
c#0.75000 0.75000 0.75000 Co
c#0.00000 0.00000 0.00000 CrFe
c#0.50000 0.50000 0.50000 Al
#0 0.577351616 1.012589619 W
#0.499998752 0.288675808 1.523563373 Se
#0.499998752 0.288675808 0.50165858 Se
0.333333343a 0.666666687b 0.250000000c W
0.666666627a 0.333333313b 0.750000000c W
0.333333343a 0.666666687b 0.621100008c Se
0.666666627a 0.333333313b 0.378899992c Se
0.666666627a 0.333333313b 0.121100008c Se
0.333333343a 0.666666687b 0.878899992c Se
# 0 0.577349166 0.987202906 W
# 0.49999999 0.288674583 2.961608717 W
# 0 0.577349166 2.452608117 Se
# 0.49999999 0.288674583 1.496203505 Se
# 0.49999999 0.288674583 0.478202306 Se
# 0 0.577349166 3.470609316 Se
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean conventionnal cell vectors along
c x, y, and z axses. Bare numbers indicate cartesian
c coordinate in the unit of lattice constant a.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------
c#----------------------- end input data -----------------------#
end

For spc calculation:
#----------------------- WSe2-mono ---------------------------#
#- calctyp file ----------------------------------------------#
spc WSe2-bulk_pot
#- brvtyp a c/a b/a alpha beta gamma ----------------#
#fcc 10.822 1.0 1.0 90.0 90.0 90.0#
trc 6.202080818 3.948811634 1 90 90 120
#3.2774481773 0.0000000000 0.0000000000
#-1.6387240887 2.8383533812 0.0000000000
#0.0000000000 0.0000000000 20.0000000000
#- edelt ewidth reltyp sdftyp magtyp record----------------------#
0.001 1.0 srals gga91 mag 2nd
#- record outtyp bzqlty maxiter pmix ----------------------#
quit h 500 0.02
#- ntyp -------------------------------------------------------#
2
c#- type ncmp rmt field lmx anclr conc -------------------#
c#Co 1 0 0 3 27 100.0
c#CrFe 2 0 0 3 24 60.0
c# 26 40.0
c#Al 1 0 0 2 13 100.0
W 1 0 0 3 74 100
Se 1 0 0 3 34 100
c#- natm -------------------------------------------------------#
6
c#- atmicx -------------------- atmtyp -------------------------#
c#0.25000 0.25000 0.25000 Co
c#0.75000 0.75000 0.75000 Co
c#0.00000 0.00000 0.00000 CrFe
c#0.50000 0.50000 0.50000 Al
#0 0.577351616 1.012589619 W
#0.499998752 0.288675808 1.523563373 Se
#0.499998752 0.288675808 0.50165858 Se
0.333333343a 0.666666687b 0.250000000c W
0.666666627a 0.333333313b 0.750000000c W
0.333333343a 0.666666687b 0.621100008c Se
0.666666627a 0.333333313b 0.378899992c Se
0.666666627a 0.333333313b 0.121100008c Se
0.333333343a 0.666666687b 0.878899992c Se
# 0 0.577349166 0.987202906 W
# 0.49999999 0.288674583 2.961608717 W
# 0 0.577349166 2.452608117 Se
# 0.49999999 0.288674583 1.496203505 Se
# 0.49999999 0.288674583 0.478202306 Se
# 0 0.577349166 3.470609316 Se
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean conventionnal cell vectors along
c x, y, and z axses. Bare numbers indicate cartesian
c coordinate in the unit of lattice constant a.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------
#end
#c "end" means the end of input data
#c "end" is not necessary unless other data used only
#c for "spc" exist below.
#----k-vector for spc-----------#
300
0.0000000000 0.0000000000 0.0000000000
-0.3333300000 0.6666700000 0.0000000000
0.0000000000 0.5000000000 0.0000000000
0.3333300000 0.3333300000 0.0000000000
0.0000000000 0.0000000000 0.0000000000