With the following input parameters for the atompaw code:

PAW Trial	Core States	Valence States	Rc (bohr)	Exc. Form	Additional Functions?	atompaw Input File	atompaw Output File
#1	1s, 2s, 2p	3s, 4s, 3p, 4p	3.5	LDA-PW	No	potassium_input	potassium_output
#2	-	-	-	-	-	-	-
#3	-	-	-	-	-	-	-

The pwpaw code was used to make the following crystals yielding the following output properties:

Crystal (type)	Lattice Constant (Å)	Bulk Modulus (GPa)	Appropriate G-Cut	pwpaw Input File	pwpaw Output File
KF (FCC)	5.42 (PAW #1) 5.35 (expt. ref 3)	42.4 (PAW #1) 34.2 (expt. ref 4)	8 (g-cut comparison_graph) Excel data analysis	KF_input k-points_input crystal-symmetry_input	KF_output
K Solid (BCC)	5.06 (PAW #1) 5.09 (LSDA theory ref 1) 5.23 (expt. ref 1)	4.36 (PAW #1) 4.6 (LSDA theory ref 1) 3.7 (expt. ref 1)	6 (g-cut comparison_graph) Excel data analysis	Kmet_input k-points_input crystal-symmetry_input	Kmet_output
Crystal 3	-	-	-	-	-

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The pwpaw input and output files correspond to a g-cut of 8 for the smallest lattice constants of the six data points. The given k-points and crystal-symmetry input files were used for each lattice constant data point and g-cut trial for each crystal.

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This page last modified on July 26, 2005 by John Tumbleston

Please send questions or comments to John Tumbleston at jtumbleston@elon.edu or N.A.W. Holzwarth at natalie@wfu.edu

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