Pseudopotential and Basis Database

Tool devised for the sharing of pseudopotentials and basis sets within the Siesta community

Use at own risk. Neither the Siesta team nor the person uploading are responsible for the suitability of uploaded material for your particular problem. The Siesta team does not test pseudos or bases that are uploaded. Pseudopotentials and basis sets should always be tested in well-known situations, before using them for predictions.

(The pseudo and basis for Ti uploaded by J. Junquera or the ones for Mn by Miguel Pruneda and Valeria Ferrari can be used as example uploads).

Group

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

Period

1

1 H

2 He

2

3 Li

4 Be

5 B

6 C

7 N

8 O

9 F

10 Ne

3

11 Na

12 Mg

13 Al

14 Si

15 P

16 S

17 Cl

18 Ar

4

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

5

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

6

55 Cs

56 Ba

57-70 *

71 Lu

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

7

87 Fr

88 Ra

89-102 **

103 Lr

104 Rf

105 Db

106 Sg

107 Bh

108 Hs

109 Mt

110 Uun

111 Uuu

112 Uub

114 Uuq

116 Uuh

118 Uuo

Lanthanoids

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

Actinoids

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

Uploading pseudopotentials or basis sets to this database will result in any personal information you submit (such as your email address) being recorded on our server; if this is a problem for you, please contact us.