With the following input parameters for the atompaw code:
|
PAW Trial
|
Exc. Form
|
Rc (bohr)
|
atompaw Input File
|
atompaw Output File
|
|
#1
|
GGA
|
2.6
|
||
|
#1
|
LDA
|
2.6
|
||
|
#2
|
GGA
|
2.5
|
||
|
#2
|
LDA
|
2.5
|
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
|
|
K Metal (FCC)
|
(PAW #1)
|
|||
|
KF (FCC)
|
(PAW #2)
|
|||
|
Crystal 3
|
-
|
-
|
-
|
-
|
This page last modified on June 5, 2009 by David Harris
Please send questions or comments to David Harris at harrisdt@wfu.edu, or N.A.W. Holzwarth at natalie@wfu.edu
