Periodic Table of the Elements for PAW Functions

1
H

2
He

3
Li

4
Be

5
B

6
C

7
N

8
O

9
F

10
Ne

11
Na

12
Mg

13
Al

14
Si

15
P

16
S

17
Cl

18
Ar

19
K

20
Ca

21
Sc

22
Ti

23
V

24
Cr

25
Mn

26
Fe

27
Co

28
Ni

29
Cu

30
Zn

31
Ga

32
Ge

33
As

34
Se

35
Br

36
Kr

37
Rb

38
Sr

39
Y

40
Zr

41
Nb

42
Mo

43
Tc

44
Ru

45
Rh

46
Pd

47
Ag

48
Cd

49
In

50
Sn

51
Sb

52
Te

53
I

54
Xe

55
Cs

56
Ba

72
Hf

73
Ta

74
W

75
Re

76
Os

77
Ir

78
Pt

79
Au

80
Hg

81
Tl

82
Pb

83
Bi

84
Po

85
At

86
Rn

87
Fr

88
Ra

104
Rf

105
Db

106
Sg

107
Bh

108
Hs

109
Mt

110
Uun

111
Uuu

112
Uub

114
Uuq

116
Uuh

57
La

58
Ce

59
Pr

60
Nd

61
Pm

62
Sm

63
Eu

64
Gd

65
Tb

66
Dy

67
Ho

68
Er

69
Tm

70
Yb

71
Lu

89
Ac

90
Th

91
Pa

92
U

93
Np

94
Pu

95
Am

96
Cm

97
Bk

98
Cf

99
Es

100
Fm

101
Md

102
No

103
Lr

Key

Modified Elements
(using ≥atompaw_2.1)

Unmodified Elements
(2005)

Comments

The contents of this periodic table were created by John Tumbleston (currently a graduate student at UNC) 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.

This page last modified on June 5, 2009 by David Harris

Please send questions or comments to Nick Dellaripa at dellnw3@alumni.wfu.edu, David Harris at harrisdt@wfu.edu, or N.A.W. Holzwarth at natalie@wfu.edu

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