Also the gap found from the DOS plot is about 4eV, which is also
way too large.
DOS is not a good way of looking at Eg since it is based on several
k-points used for calculations.
%block PS.lmax
In 3
As 2
%endblock PS.lmax
Don't cut it. If you have ghost states you might avoid them by using
more KBprojectors (Blochl method).
%block PS.KBprojectors
As 4
0 2
2000 -2000
1 2
2000 -2000
2 2
2000 -2000
3 1
2000
%endblock PS.KBprojectors
Here is my As pseudo with NLCC (used for GaAs) that doesn't have ghost
states:
pe As
tm2 2.5
As car
0.0 0.0 0.0 0.0 0.0 0.0
6 4
4 0 2.00 0.00
4 1 3.00 0.00
4 2 0.00 0.00
4 3 0.00 0.00
1.80 2.20 2.50 3.00 1.10 1.40
123456789012345678901234567890123456789012345678901234567890
#based on Ordejon GaMnAs and slightly hardened
Also, do you have NLCC for In?
%block PAO.Basis
In 3
n=4 2 2 P
0.00 0.00
1.00 1.00
n=5 0 2
0.00 0.00
1.00 1.00
n=5 1 2
0.00 0.00
1.00 1.00
%endblock PAO.Basis
You don't need P for 4d orbitals, instead, you need it for 5p.
For 4d you might even use SZ.
