Entry: 8cc818d9-8406-4c3f-a9a8-5c52f04fb668
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:
Pt.ion, Pt.ion.nc, Pt.ion.xml, Pt2.fdf, Pt2_xx.BONDS, Pt2_xx.BONDS_FINAL, Pt2_xx.DM, Pt2_xx.EIG, Pt2_xx.FA, Pt2_xx.HSX, Pt2_xx.KP, Pt2_xx.ORB_INDX, Pt2_xx.STRUCT_OUT, Pt2_xx.XV, Pt2_xx.times, RUN.out
Published:
True
User:
aalvesju
Referenced in collections:
Siesta version (siesta_version):
5.1-MaX-42-gb6955e60a
Formula (formula):
Pt2
Stoichiometry (anonymized_formula):
A
Space group (space_group):
P4/mmm
Lattice type (lattice_type):
tetragonal
Elements (elements):
Pt
Atomic symbols (atomic_symbols):
Fermi level (fermi_level):
-4.311394396401084
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 : Pt
          • Occu : 1
      • Abc
        1. -0.05997
        2. 0.0
        3. 0.0
      • Properties
      • Label : Pt
      • Xyz
        1. -1.1994
        2. 0.0
        3. 0.0
    2. 1
      • Species
        1. 0
          • Element : Pt
          • Occu : 1
      • Abc
        1. 0.05997
        2. 0.0
        3. 0.0
      • Properties
      • Label : Pt
      • Xyz
        1. 1.1994
        2. 0.0
        3. 0.0
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 : -1187.711127
  • Kinetic : 2041.659287
  • Hartree : 6167.35808
  • Dftu : 0.0
  • Eso(nil) : 0.0
  • Exte : 0.0
  • Exchange : -1216.990458
  • Correlation : -74.997388
  • Bulkv : 0.0
  • Xc : -1291.987846
  • Ion
    • Electron : -14649.604367
    • Ion : 631.875577
    • Kinetic : 0.0
  • D3 dispersion : 0.0
  • Total : -7100.699268
  • Fermi : -4.311394
  • Basis
    • Enthalpy : -7099.342778