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C428H42N8O8 VASP DFT SinglePoint simulation

  • Material Composition - original

    Property Value
    Chemical formula (IUPAC) C214N4H21O4
    Chemical formula (Reduced) C214H21N4O4
    Label original
    Elements C, H, N, O
    Number of elements 4
    Number of atoms 486

Structural information

  • Lattice (original)

    Lattice constant Value Units
    a 29.774 Angstrom
    b 30.067 Angstrom
    c 29.542 Angstrom
    Lattice angles Value Units
    Alpha 90 Degrees
    Beta 90 Degrees
    Gamma 90 Degrees
    Cell quantities Value Units
    Volume 26445.060 ų
    Mass density 3.405e-28 kg / ų
    Atomic density 0.018 Å⁻³

  • K points information

    Property Value
    Dimensionality 3
    Sampling method Gamma-centered
    Number of points 9
    Grid [3, 3, 1]

Metadata

  • Calculation Metadata

    Property Value
    Method name DFT
    Workflow name SinglePoint
    Program name VASP
    Program version 5.4.4.18Apr17-6-g9f103f2a35 complex parallel 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 C428H42N8O8 VASP DFT SinglePoint simulation
    Mainfile vasprun.xml

Energies

SCF Convergence

  • Final Calculation Energies

    Energy Value (eV)
    Total -4252.290045
    Free -4252.290045
    Total (T=0) 0.000000
    Band Gap 0.000000

  • SCF Iteration Energies

    Step Total Energy (eV) Free Energy (eV) Total Energy (T=0) (eV)
    1 23536.44569 23536.44569 23536.44569
    2 9360.34183 9360.34183 9360.34183
    3 4237.00817 4237.00817 4237.00817
    4 -1402.05744 -1402.05744 -1402.05744
    5 -3678.32076 -3678.32076 -3678.32076
    6 -4276.13045 -4276.13045 -4276.13045
    7 -4420.33255 -4420.33255 -4420.33255
    8 -4465.25998 -4465.25998 -4465.25998
    9 -4484.44075 -4484.44075 -4484.44075
    10 -4487.27402 -4487.27402 -4487.27402
    11 -4487.38886 -4487.38886 -4487.38886
    12 -4487.40663 -4487.40663 -4487.40663
    13 -4281.25336 -4281.25336 -4281.25336
    14 -4211.80625 -4211.80625 -4211.80625
    15 -4209.77242 -4209.77242 -4209.77242
    16 -4209.14420 -4209.14420 -4209.14420
    17 -4208.80519 -4208.80519 -4208.80519
    18 -4208.72094 -4208.72094 -4208.72094
    19 -4208.74086 -4208.74086 -4208.74086
    20 -4208.77790 -4208.77790 -4208.77790
    21 -4208.81132 -4208.81132 -4208.81132
    22 -4208.85549 -4208.85549 -4208.85549
    23 -4208.89082 -4208.89082 -4208.89082
    24 -4208.91114 -4208.91114 -4208.91114
    25 -4208.91708 -4208.91708 -4208.91708
    26 -4208.92309 -4208.92309 -4208.92309
    27 -4208.92699 -4208.92699 -4208.92699
    28 -4208.92845 -4208.92845 -4208.92845
    29 -4208.92990 -4208.92990 -4208.92990
    30 -4208.93055 -4208.93055 -4208.93055
    31 -4208.93072 -4208.93072 -4208.93072
    32 -4208.93128 -4208.93128 -4208.93128
    33 -4208.93141 -4208.93141 -4208.93141
    34 -4208.93162 -4208.93162 -4208.93162
    35 -4208.93159 -4208.93159 -4208.93159
    36 -4208.93181 -4208.93181 -4208.93181
    37 -4208.93185 -4208.93185 -4208.93185
    38 -4208.93183 -4208.93183 -4208.93183
    39 -4208.93186 -4208.93186 -4208.93186
    40 -4208.93184 -4208.93184 -4208.93184
    41 -4208.93188 -4208.93188 -4208.93188
    42 -4208.93189 -4208.93189 -4208.93189

Density of States (DOS)