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, 3s, 2p, 3p	2.5	LDA-PW	No	magnesium_input	magnesium_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 Files	pwpaw Output File
MgO (FCC)	4.19 (PAW #1) 4.16 (LSDA theory ref 1) 4.21 (expt. ref 1)	169 (PAW #1) 182 (LSDA theory ref 1) 165 (expt. ref 1)	9 (g-cut comparison_graph) Excel data analysis	MgO_input k-points_input crystal-symmetry_input	MgO_output
MgS (FCC)	5.13 (PAW #1) 5.19 (expt. ref 3)	82.8 (PAW #1)	7 (g-cut comparison_graph) Excel data analysis	MgS_input k-points_input crystal-symmetry_input	MgS_output
MgSe (FCC)	5.43 (PAW #1) 5.45 (expt. ref 3)	70.9 (PAW #1)	9 (g-cut comparison_graph) Excel data analysis	MgSe_input k-points_input crystal-symmetry_input	MgSe_output

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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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