Iodine

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, 4s, 2p, 3p, 4p, 3d
5s, 5p, 4d
3.35
LDA-PW
No
#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
LiI (FCC)

5.90 (PAW #1)

6.00 (expt. ref 3)

32.1 (PAW #1)

9 (g-cut comparison_graph)

Excel data analysis

LiI_input

k-points_input

crystal-symmetry_input

Crystal 2

-

-

-

-

-
Crystal 3
-
-
-
-
-

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.


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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