Phosphorus

With the following input parameters for the atompaw code:

PAW Trial
Exc. Form
Rc (bohr)
atompaw Input File
atompaw Output File
#1
GGA
1.51
#1
LDA
1.51
#2
GGA
1.51
#2
LDA
1.51

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
PO4 (tetrahedral molecule)
(PAW #1)
GaP (zinc blende)
(PAW #2)
Crystal 3
-
-
-
-

This page last modified on June 1, 2007 by David Harris

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

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