PAW for antimony and tellurium

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Darth Vasya
Posts: 1
Joined: Mon Jun 07, 2010 5:05 pm

PAW for antimony and tellurium

Post by Darth Vasya » Mon Jun 07, 2010 5:13 pm

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

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: PAW for antimony and tellurium

Post by jzwanzig » Mon Jun 14, 2010 4:17 pm

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
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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