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
