With the following input parameters for the atompaw code:
|
PAW Trial
|
Exc. Form
|
Rc (bohr)
|
atompaw Input File
|
atompaw Output File
|
|
#1/#2
|
GGA
|
1.61
|
||
|
#1
|
LDA
|
1.61
|
||
|
#2
|
LDA
|
1.61
|
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
|
|
Li2O (FCC)
|
(PAW #1)
|
|||
|
Li (BCC)
|
(PAW #1)
|
|||
|
LiF (FCC)
|
(PAW #2)
|
|||
|
LiCl (FCC)
|
(PAW #1)
|
|||
|
Crystal 5
|
-
|
-
|
-
|
-
|
This page last modified on July 29, 2008 by David Harris
Please send questions or comments to Nick Dellaripa at dellnw3@alumni.wfu.edu, David Harris at harrisdt@wfu.edu, or N.A.W. Holzwarth at natalie@wfu.edu
