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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

Please log in and select the desired element from the periodic table. All registered users can download the optimised GGA-PBE* pseudopotentials and DZP basis sets**. Please contact us if you need a pseudopotential that is currently not available for download.

The .zip file contains:

  • Pseudopotential file in .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

*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

Pseudopotentials with © symbol are created and optimised by SIMUNE. We would appreciate for proper citation of this set: 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). The rest of pseudopotentials is obtained from:

https://departments.icmab.es/leem/SIESTA_MATERIAL/Databases/Pseudopotentials/periodictable-gga-abinit.html

How the pseudopotentials and basis sets were generated?

SIMUNE uses optimization procedures to generate high quality and high transferability pseudopotentials and corresponding basis sets. The pseudopotentials are created by minimizing the difference in the pseudopotential and all-electron energy between different electronic configurations. The optimization of the basis sets is based 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, and excellent performance in different environments (molecules and bulk). These pseudopotentials have been generated and then optimized using the GGA-PBE approximation, while the basis sets have been optimized specifically for corresponding pseudopotentials. We recommend to use a pseudopotential with corresponding basis set to avoid unphysical system behaviour.

 

How to use the pseudopotential and the basis set?

The pseudopotential file (.psf format) has to be placed in the same folder with the input SIESTA .fdf file. It is necessary to have a pseudopotential file for each element included into the system of study.

The basis set block (block-PAO.basis-DZP) has to be included into the SIESTA .fdf input file. If the system of study contains several elements it is important to include the basis set for each of the them as it is 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 while comparing the accuracy of DFT codes, basis sets and pseudopotentials. 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 on Δ-test 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.*

* Although 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.