SIESTA Pseudo and Basis Set Database

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
  118. 118
    Unknown
    Uuo
    Ununoctium
    0

*PBE-GGA: Generalized Gradient Approximations of J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
**DZP: Double Zeta Polarization basis set

All registered users can download the optimized GGA-PBE* pseudos and DZP basis sets** for some most common elements.

Only premium users are qualified to request optimized custom pseudos and basis for their specific simulation.

Please log in and select the desired element of the periodic table. Contact us if you are interested in pseudopotentials and basis sets that are currently not available for download.

The .zip file contains:

  • Pseudopotential file (.psf format). It is compatible with the stable version of SIESTA (4.0.2) as well as with the beta release (4.1-b4)
  • Basis set block
  • Graphics of the All Electron (AE) vs pseudo (PS) charge of the pseudopotential
  • README.md file containing information about the electrons included in the code and valence of the pseudo potential

How are the pseudopotentials and basis sets generated?

SIMUNE is using its own-designed optimization procedures to generate high quality and high transferable pseudopotentials and basis sets.

The pseudopotentials are created by minimizing the difference in the pseudopotential and all-electron energy between different electronic configurations.

The procedure used to optimize the basis sets relies on the minimization of the average energy of a dimer system with different interatomic distances. This approach ensures the generation of a transferable basis set; excellent performance in different environments (molecules and bulk).

The pseudopotentials have been generated and optimized using the GGA-PBE approximation and the basis sets have been optimized specifically for such pseudopotentials. Thus, we strongly suggest using pseudo and basis set together.

How to use the pseudopotential and the basis set?

The pseudo potential file (.psf format) has to be included in the folder in which the input SIESTA .fdf file is located. It is necessary to include the a pseudopotential file for each periodic table element that is in your target system.

The basis set block (block-PAO.basis-DZP) has to be included in the SIESTA fdf input file. If your target system contains more that one element it is important to include the basis set for each of the them as shown below.

%block PAO.Basis
H 2
n=1 0 2 E 10 -0.7
10.0 5.0
n=1 1 1 E 10 -0.7 Q 2.0 1.0
10.0
Na 2
n=3 0 1 E 10 -0.7
10.0 5.0
n=3 1 1 E 10 -0.7 Q  2.0 1.0
10.0
%endblock PAO.Basis

What is the Δ-value and why we calculate it?

The Δ-test is a benchmark test that has become very popular when comparing the accuracy of DFT codes, basis sets and pseudo-potentials. The Δ-value quantifies the difference of the calculated Equation Of State (EOS) curve between a code (in this case SIESTA) and the reference code (WIEN2k). A Δ-value of 0 meV/atom would correspond to identical results between the codes.

Extended information can be found at https://dx.doi.org/10.1080/10408436.2013.772503, https://science.sciencemag.org/content/351/6280/aad3000 and https://molmod.ugent.be/deltacodesdft.

SIMUNE makes use of the Δ-test to evaluate the quality and the transferability of the optimized pseudopotentials and basis sets.*

* The Δ-test by itself does not indicate the transferability of a basis set (it is only performed for a specific system). However, due to the fact that the optimized basis sets are obtained from calculations on a molecule, the value is a good indicator of the basis set transferability. The SIESTA Δ-test values were calculated with optimized pseudopotentials and DZP basis sets. In general, better results (lower Δ-values) can be obtained by increasing the basis set multiplicity.