Nitrogen

With the following input parameters for the atompaw code:

PAW Trial
Exc. Form
Rc (bohr)
atompaw Input File
atompaw Output File
#1
GGA
1.0
#1
LDA
1.0
#2
GGA
1.3
#2
LDA
1.3
#3
GGA
1.3
#3
LDA
1.3

The pwpaw code was used to make the following crystals yielding the following output properties:

Crystal (type)
Test Results
Convergence Graphs
Sample pwpaw Input File
Sample pwpaw Output File
NO (diatomic molecule)
(PAW #1)
CrN (FCC)
(PAW #2)
GaN (zinc blende)
(PAW #3)
BN (zinc blende)
(PAW #3)
LaN (FCC)
(PAW #3)
AlN (Zincblende)
(PAW #3)
YN (fcc)
(PAW #3)
Crystal 8
-
-
-
-

This page last modified on August 7, 2008 by David Harris

Please send questions or comments to Nick Dellaripa at dellnw3@wfu.edu, David Harris harrisdt@wfu.edu, or N.A.W. Holzwarth at natalie@wfu.edu

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