Entry: fe8409e5-d57c-461e-a057-cab776d66d14
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:
RUN.out, Si.ion, Si.ion.nc, Si.ion.xml, Si_pdos.BONDS, Si_pdos.BONDS_FINAL, Si_pdos.DM, Si_pdos.DOS, Si_pdos.EIG, Si_pdos.FA, Si_pdos.HSX, Si_pdos.KP, Si_pdos.ORB_INDX, Si_pdos.PDOS, Si_pdos.PDOS.KP, Si_pdos.PDOS.xml, Si_pdos.STRUCT_OUT, Si_pdos.XV, Si_pdos.fdf, Si_pdos.times
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-24-gc2193a788
Formula (formula):
Si2
Stoichiometry (anonymized_formula):
A
Space group (space_group):
Fd-3m
Lattice type (lattice_type):
cubic
Elements (elements):
Si
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-4.483766504625514
Number of sites (number_of_sites):
2
Number of elements (number_of_elements):
1
Dimensionality (dimensionality):
3
Spin polarized (is_spin_polarized):
False
Lattice:
  • Matrix
    1. [0.0, 2.715, 2.715]
    2. [2.715, 0.0, 2.715]
    3. [2.715, 2.715, 0.0]
  • Pbc
    1. True
    2. True
    3. True
Structure:
  • Charge : 0.0
  • Lattice
    • Matrix
      1. [0.0, 2.715, 2.715]
      2. [2.715, 0.0, 2.715]
      3. [2.715, 2.715, 0.0]
    • Pbc
      1. True
      2. True
      3. True
    • A : 3.839589821842953
    • B : 3.839589821842953
    • C : 3.839589821842953
    • Alpha : 60.00000000000001
    • Beta : 60.00000000000001
    • Gamma : 60.00000000000001
    • Volume : 40.02575174999999
  • Properties
  • Sites
    1. 0
      • Species
        1. 0
          • Element : Si
          • Occu : 1
      • Abc
        1. 0.0
        2. 0.0
        3. 0.0
      • Properties
      • Label : Si
      • Xyz
        1. 0.0
        2. 0.0
        3. 0.0
    2. 1
      • Species
        1. 0
          • Element : Si
          • Occu : 1
      • Abc
        1. 0.24999999999999997
        2. 0.25
        3. 0.25
      • Properties
      • Label : Si
      • Xyz
        1. 1.3575
        2. 1.3575
        3. 1.3575
Reciprocal lattice:
  • Matrix
    1. [-1.1571243659630914, 1.1571243659630914, 1.1571243659630914]
    2. [1.1571243659630914, -1.1571243659630914, 1.1571243659630914]
    3. [1.1571243659630914, 1.1571243659630914, -1.1571243659630914]
  • Pbc
    1. True
    2. True
    3. True
Final energies:
  • Band : -78.042618
  • Kinetic : 78.910252
  • Hartree : 12.414218
  • Dftu : 0.0
  • Spin orbit : 0.0
  • Exte : 0.0
  • Exchange : -72.765428
  • Correlation : -10.295332
  • Bulkv : 0.0
  • Xc : -83.060759
  • Ion
    • Electron : -95.140492
    • Ion : -142.276321
    • Kinetic : 0.0
  • D3 dispersion : 0.0
  • Total : -229.153103
  • Fermi : -4.483767
  • Basis
    • Enthalpy : -227.916553