Entry: eac4ea2e-978e-432b-8dbf-ff7a272ccba8
Entry type:
Siesta
Authors:
A.A. Alves Jr
Contact:
aalvesju@gmail.com
Description:
Some entries taken from sisl-files dataset, usually used to test sisl framework.
Keywords:
Siesta, sisl, example
Dataset:
Siesta - sisl test dataset
Upload date:
2026-04-04T12:03:04 UTC
Files:
H.ion, H.ion.nc, H.ion.xml, H2_hessian.BONDS, H2_hessian.BONDS_FINAL, H2_hessian.DM, H2_hessian.EIG, H2_hessian.FA, H2_hessian.HSX, H2_hessian.KP, H2_hessian.ORB_INDX, H2_hessian.STRUCT_OUT, H2_hessian.XV, H2_hessian.times, h2_hessian.fdf, RUN.out
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-22-g14d40d4d4
Formula (formula):
H2
Stoichiometry (anonymized_formula):
A
Space group (space_group):
P2/m
Lattice type (lattice_type):
monoclinic
Elements (elements):
H
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-1.8898724805122364
Number of sites (number_of_sites):
2
Number of elements (number_of_elements):
1
Dimensionality (dimensionality):
0
Spin polarized (is_spin_polarized):
False
Lattice:
  • Matrix
    1. [20.0, 0.0, 0.0]
    2. [0.0, 20.0, 0.0]
    3. [0.0, 0.0, 20.0]
  • Pbc
    1. True
    2. True
    3. True
Structure:
  • Charge : 0.0
  • Lattice
    • Matrix
      1. [20.0, 0.0, 0.0]
      2. [0.0, 20.0, 0.0]
      3. [0.0, 0.0, 20.0]
    • Pbc
      1. True
      2. True
      3. True
    • A : 20.0
    • B : 20.0
    • C : 20.0
    • Alpha : 90.0
    • Beta : 90.0
    • Gamma : 90.0
    • Volume : 8000.0
  • Properties
  • Sites
    1. 0
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.47816426200000006
        2. 0.5
        3. 0.5
      • Properties
      • Label : H
      • Xyz
        1. 9.56328524
        2. 10.0
        3. 10.0
    2. 1
      • Species
        1. 0
          • Element : H
          • Occu : 1
      • Abc
        1. 0.521835739
        2. 0.5
        3. 0.501058354
      • Properties
      • Label : H
      • Xyz
        1. 10.43671478
        2. 10.0
        3. 10.02116708
Reciprocal lattice:
  • Matrix
    1. [0.3141592653589793, 0.0, 0.0]
    2. [0.0, 0.3141592653589793, 0.0]
    3. [0.0, 0.0, 0.3141592653589793]
  • Pbc
    1. True
    2. True
    3. True
Final energies:
  • Band : -19.206251
  • Kinetic : 26.848934
  • Hartree : 29.583995
  • Dftu : 0.0
  • Spin orbit : 0.0
  • Exte : 0.0
  • Exchange : -16.52993
  • Correlation : -1.230717
  • Bulkv : 0.0
  • Xc : -17.760647
  • Ion
    • Electron : -82.391849
    • Ion : 12.411795
    • Kinetic : 0.0
  • D3 dispersion : 0.0
  • Total : -31.307771
  • Fermi : -1.889872
  • Basis
    • Enthalpy : -30.795608