PAW for antimony and tellurium
Posted: Mon Jun 07, 2010 5:13 pm
Dear colleagues, could anyone please share their PAW for Sb and Te? Thanks in advance!
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