Pseudopotentials and atomic orbital basis sets are necessary tools to run a SIESTA calculation. The quality of such pseudos and basis sets affects the accuracy of the SIESTA calculations. Thus, it appears clear the importance of relying on a database of optimized and tested pseudos and basis sets.

SIMUNE offers a set of highly transferable pseudos and basis sets as well as custom made (optimized) pseudos and basis sets for your specific calculation.

The pseudopotentials are provided in the .psf format, compatible with the stable version of SIESTA (4.0.2) as well as with the beta release (4.1-b4).

If you are preparing an article using pseudopotentials and basis sets downloaded from this web page, please cite the source properly,

J. Oroya, A. Martín, M. Callejo,  M.García-Mota,  and F. Marchesin in “Pseudopotential and Numerical Atomic Orbitals Basis Dataset”, provided by SIMUNE Atomistics (www.simuneatomistics.com)

We recomend you to view this page in Chrome or Firefox, for a better use experience.

6
12.011
C
Carbon
0.0
  1. 1
    1.008
    H
    Hydrogen
    0.506
  2. 2
    4.0003
    He
    Helium
    0.008
  3. 3
    6.941
    Li
    Lithium
    2.764
  4. 4
    9.012
    Be
    Beryllium
    0.841
  5. 5
    10.811
    B
    Boron
    2.407
  6. 6
    12.011
    C
    Carbon
    1.686
  7. 7
    14.007
    N
    Nitrogen
    16.880
  8. 8
    15.999
    O
    Oxygen
    8.502
  9. 9
    18.998
    F
    Fluorine
    0.328
  10. 10
    10.180
    Ne
    Neon
    0.026
  11. 11
    22.990
    Na
    Sodium
    1.696
  12. 12
    24.305
    Mg
    Magnesium
    7.866
  13. 13
    26.982
    Al
    Aluminum
    0.699
  14. 14
    28.086
    Si
    Silicon
    0.938
  15. 15
    30.974
    P
    Phosphorus
    3.434
  16. 16
    32.066
    S
    Sulfur
    4.284
  17. 17
    35.453
    Cl
    Chlorine
    9.437
  18. 18
    39.948
    Ar
    Argon
    0.928
  19. 19
    39.098
    K
    Potassium
    0
  20. 20
    40.078
    Ca
    Calcium
    0
  21. 21
    44.956
    Sc
    Scandium
    0
  22. 22
    74.88
    Ti
    Titanium
    0
  23. 23
    50.942
    V
    Vanadium
    0
  24. 24
    51.996
    Cr
    Chromium
    0
  25. 25
    25
    Mn
    Manganese
    0
  26. 26
    55.845
    Fe
    Iron
    0
  27. 27
    58.933
    Co
    Cobalt
    0
  28. 28
    58.693
    Ni
    Nickel
    0
  29. 29
    63.546
    Cu
    Copper
    0
  30. 30
    65.38
    Zn
    Zinc
  31. 31
    69.723
    Ga
    Gallium
    0
  32. 32
    72.631
    Ge
    Germanium
    0
  33. 33
    74.922
    As
    Arsenic
    0
  34. 34
    78.971
    Se
    Selenium
    0
  35. 35
    79.971
    Br
    Bromine
    0
  36. 36
    84.798
    Kr
    Krypton
    0
  37. 37
    84.468
    Rb
    Rubidium
    0
  38. 38
    87.62
    Sr
    Strontium
    0
  39. 39
    88.906
    Y
    Yttrium
    0
  40. 40
    91.224
    Zr
    Zirconium
    0
  41. 41
    92.906
    Nb
    Niobium
    0
  42. 42
    95.95
    Mo
    Molybdenum
    0
  43. 43
    98.907
    Tc
    Technetium
    0
  44. 44
    101.07
    Ru
    Ruthenium
    0
  45. 45
    102.906
    Rh
    Rhodium
    0
  46. 46
    106.42
    Pd
    Palladium
    0
  47. 47
    107.868
    Ag
    Silver
    0
  48. 48
    112.414
    Cd
    Cadmium
    0
  49. 49
    114.818
    In
    Indium
    0
  50. 50
    118.711
    Sn
    Tin
    0
  51. 51
    121.760
    Sb
    Antimony
    0
  52. 52
    127.6
    Te
    Tellurium
    0
  53. 53
    126.904
    I
    Iodine
    0
  54. 54
    131.249
    Xe
    Xenon
    0
  55. 55
    132.905
    Cs
    Cesium
    0
  56. 56
    137.328
    Ba
    Barium
    0
  57. 57
    138.905
    La
    Lanthanum
    0
  58. 58
    140.116
    Ce
    Cerium
    0
  59. 59
    144.908
    Pr
    Praseodymium
    0
  60. 60
    144.243
    Nd
    Neodynium
    0
  61. 61
    144.913
    Pm
    Promethium
    0
  62. 62
    150.36
    Sm
    Samarium
    0
  63. 63
    151.964
    Eu
    Europium
    0
  64. 64
    157.25
    Gd
    Gadolinium
    0
  65. 65
    158.925
    Tb
    Terbium
    0
  66. 66
    162.500
    Dy
    Dysprosium
    0
  67. 67
    164.930
    Ho
    Holmium
    0
  68. 68
    167.259
    Er
    Erbium
    0
  69. 69
    168.934
    Tm
    Thulium
    0
  70. 70
    173.055
    Yb
    Ytterbieum
    0
  71. 71
    174.967
    Lu
    Lutetium
    0
  72. 72
    178.49
    Hf
    Hafnium
    0
  73. 73
    180.948
    Ta
    Tantalum
    0
  74. 74
    183.84
    W
    Tungsten
    0
  75. 75
    186.207
    Re
    Rhenium
    0
  76. 76
    190.23
    Os
    Osmium
    0
  77. 77
    192.217
    Ir
    Iridium
    0
  78. 78
    195.085
    Pt
    Platinum
    0
  79. 79
    196.967
    Au
    Gold
    0
  80. 80
    200.592
    Hg
    Mercury
    0
  81. 81
    204.383
    Tl
    Thallium
    0
  82. 82
    207.2
    Pb
    Lead
    0
  83. 83
    208.980
    Bi
    Bismuth
    0
  84. 84
    [208.982]
    Po
    Polonium
    0
  85. 85
    209.987
    At
    Astatine
    0
  86. 86
    222.018
    Rn
    Radon
    0
  87. 87
    223.020
    Fr
    Francium
    0
  88. 88
    226.025
    Ra
    Radium
    0
  89. 89
    227.028
    Ac
    Actinium
    0
  90. 90
    232.038
    Th
    Thorium
    0
  91. 91
    231.036
    Pa
    Protactinium
    0
  92. 92
    238.029
    U
    Uranium
    0
  93. 93
    237.048
    Np
    Neptunioum
    0
  94. 94
    244.064
    Pu
    Plutonio
    0
  95. 95
    243.061
    Am
    Americium
    0
  96. 96
    247.070
    Cm
    Curium
    0
  97. 97
    247.070
    Bk
    Berkelium
    0
  98. 98
    251.080
    Cf
    Californium
    0
  99. 99
    [254]
    Es
    Einstenium
    0
  100. 100
    257.095
    Fm
    Fermium
    0
  101. 101
    258.1
    Md
    Mendelevium
    0
  102. 102
    259.101
    No
    Nobelium
    0
  103. 103
    [262]
    Lr
    Lawrencium
    0
  104. 104
    [261]
    Rf
    Rutherfordium
    0
  105. 105
    [262]
    Db
    Dubnium
    0
  106. 106
    [266]
    Sg
    Seaborgium
    0
  107. 107
    [264]
    Bh
    Bohrium
    0
  108. 108
    [269]
    Hs
    Hassium
    0
  109. 109
    [268]
    Mt
    Meitnerium
    0
  110. 110
    [269]
    Ds
    Darmstadtium
    0
  111. 111
    [272]
    Rg
    Roentgenium
    0
  112. 112
    [277]
    Cn
    Copernicium
    0
  113. 113
    Unknown
    Uut
    Ununtrium
    0
  114. 114
    [289]
    Fl
    Flerovium
    0
  115. 115
    Unknown
    Uup
    Ununpentium
    0
  116. 116
    [298]
    Lv
    Livermorium
    0
  117. 117
    Unknown
    Uus
    Ununseptium
    0