PAW - Rubidium

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, 3d	4s, 5s, 4p, 5p	4.2	LDA-PW	No	rubidium_input	rubidium_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	Spin-up minus Spin-down value
Rb Solid (BCC)	5.47 (PAW #1) 5.59 (expt. ref 2)	3.6 (PAW #1) 3.1 (expt. ref 2)	5 (g-cut comparison_graph) Excel data analysis	Rbmet_input (w/ spin) k-points_input crystal-symmetry_input	Rbmet_output (w/ spin)	0.01
Rb Solid (BCC)	5.47 (PAW #1) 5.59 (expt. ref 2)	3.5 (PAW #1) 3.1 (expt. ref 2)	4 (g-cut comparison_graph) Excel data analysis	Rbmet1_input k-points_input crystal-symmetry_input	Rbmet1_output	N/A
Crystal 3	-	-	-	-	-	-

The pwpaw input and output files correspond to a g-cut of 7 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. The "spin-up minus spin-down" value corresponds to a g-cut of 7 for the lattice constant that is closest to the maximum energy value.