Molybdenum

With the following input parameters for the atompaw code:

PAW Trial
Exc. Form
Rc (bohr)
atompaw Input File
atompaw Output File
#1
GGA
2.2
#1
LDA
2.2

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
Mo Metal (BCC)
(PAW #1)
Crystal 2
-
-
-
-

This page last modified on April 20, 2007 by Nick Dellaripa

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

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