Periodic Table of the Elements for PAW Functions (<2013)
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1 |
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2 |
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3 |
4 |
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5 |
6 |
7 |
8 |
9 |
10 |
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11 |
12 |
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13 |
14 |
15 |
16 |
17 |
18 |
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19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
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37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
45 |
46 |
47 |
48 |
49 |
50 |
51 |
52 |
53 |
54 |
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55 |
56 |
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72 |
73 |
74 |
75 |
76 |
77 |
78 |
79 |
80 |
81 |
82 |
83 |
84 |
85 |
86 |
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87 |
88 |
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104 |
105 |
106 |
107 |
108 |
109 |
110 |
111 |
112 |
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114 |
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116 |
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57 |
58 |
59 |
60 |
61 |
62 |
63 |
64 |
65 |
66 |
67 |
68 |
69 |
70 |
71 |
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89 |
90 |
91 |
92 |
93 |
94 |
95 |
96 |
97 |
98 |
99 |
100 |
101 |
102 |
103 |
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Key
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Comments
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The contents of this periodic table were created by several students starting with John Tumbleston and modified by Nick Dellaripa, David Harris, and Xiao Xu under the guidance of N.A.W. Holzwarth
- All results were obtained by using either the atompaw or pwpaw code. ( Click here for full descriptions of these codes)
- For each structure, properties were obtained by analyzing the output cohesive energies from the pwpaw code that resulted from separately running the code for several different lattice constants. These data points were then fit to the Murnaghan Equation of State (ref 5). For diatomic molecules, the data was fit to the Morse Potential (ref 6 ). Since the purpose of this analysis is to test the properties of the basis and projector functions, not all structures considered exist in nature and only single parameter variations were considered.
- In all of the cases, several values of Gcut were considered in order to assess the convergence properties of the projector and basis functions. Poorly converged results were not included in the plots.
Please send questions or comments to N.A.W. Holzwarth at natalie@wfu.edu
Thanks to Sina Zolghadr (with help from Eric Chapman) for the webpage design.