PAW for antimony and tellurium

[Darth Vasya]

Dear colleagues, could anyone please share their PAW for Sb and Te? Thanks in advance!

[jzwanzig]

These atompaw input files should get you started. Be sure to test them very carefully in your system, I do not find these two elements to be particularly forgiving.


Te 52
LDA-PW scalarrelativistic loggrid 1200
5 5 4 0 0 0
5 1 4
0 0 0
c
c
c
c
v
c
c
c
v
c
c
1
2.3
y
2
n
y
2
n
custom rrkj
2 0 ultrasoft
2.3
2.3
2.3
2.3
1
5 1 4
0 0 0
0


Sb 51
LDA-PW scalarrelativistic loggrid 1200
5 5 4 0 0 0
5 1 3
0 0 0
c
c
c
c
v
c
c
c
v
c
c
1
2.1
y
1
n
y
2
n
custom rrkj
2 0 ultrasoft
2.1
2.1
2.1
2.1
1
5 1 3
0 0 0
0