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Si VASP DFT SinglePoint simulation

  • Material Composition - original

    Property Value
    Chemical formula (IUPAC) Si
    Chemical formula (Reduced) Si
    Label original
    Elements Si
    Number of elements 1
    Number of atoms 2
    Dimensionality 3D

Structural information

  • Lattice (original)

    Lattice constant Value Units
    a 3.918 Angstrom
    b 3.918 Angstrom
    c 3.918 Angstrom
    Lattice angles Value Units
    Alpha 60 Degrees
    Beta 60 Degrees
    Gamma 60 Degrees
    Cell quantities Value Units
    Volume 42.528 ų
    Mass density 2.193e-27 kg / ų
    Atomic density 0.047 Å⁻³

  • Lattice (conventional cell)

    Lattice constant Value Units
    a 5.541 Angstrom
    b 5.541 Angstrom
    c 5.541 Angstrom
    Lattice angles Value Units
    Alpha 90 Degrees
    Beta 90 Degrees
    Gamma 90 Degrees
    Cell quantities Value Units
    Volume 170.111 ų
    Mass density 2.193e-27 kg / ų
    Atomic density 0.047 Å⁻³

  • Symmetry (conventional cell)

    Property Value
    Crystal system cubic
    Bravais lattice cF
    Space group symbol Fd-3m
    Space group number 227
    Point group m-3m
    Hall number 525
    Hall symbol F 4d 2 3 -1d
    Prototype name diamond
    Prototype label aflow A_cF8_227_a

  • K points information

    Property Value
    Dimensionality 3
    Sampling method Monkhorst-Pack
    Number of points 3375
    Grid [15, 15, 15]

Metadata

  • Calculation Metadata

    Property Value
    Method name DFT
    Workflow name SinglePoint
    Program name VASP
    Program version 5.2.2 15Apr09 complex serial LinuxIFC
    Basis set type plane waves
    Core electron treatment pseudopotential
    Jacob's ladder GGA
    XC functional names GGA_C_PBE, GGA_X_PBE
    Code-specific tier VASP - accurate
    Basis set plane waves
    Entry type VASP DFT SinglePoint
    Entry name Si VASP DFT SinglePoint simulation
    Mainfile dos_si_vasprun.xml

Energies

SCF Convergence

  • Final Calculation Energies

    Energy Value (eV)
    Total -10.832716
    Free -10.832716
    Total (T=0) 0.000000
    Band Gap 0.665200

  • SCF Iteration Energies

    Step Total Energy (eV) Free Energy (eV) Total Energy (T=0) (eV)
    1 3.76925 3.76925 3.76925
    2 -10.77483 -10.77483 -10.77483
    3 -10.97885 -10.97885 -10.97885
    4 -10.97969 -10.97969 -10.97969
    5 -10.97970 -10.97970 -10.97970
    6 -10.87929 -10.87929 -10.87929
    7 -10.83125 -10.83125 -10.83125
    8 -10.83258 -10.83258 -10.83258
    9 -10.83269 -10.83269 -10.83269
    10 -10.83272 -10.83272 -10.83272

Density of States (DOS)