C48H24O26Zn8 VASP DFT SinglePoint simulation¶
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Material Composition - original¶
Property Value Chemical formula (IUPAC) Zn4C24H12O13 Chemical formula (Reduced) C24H12O13Zn4 Label original Elements C, H, O, Zn Number of elements 4 Number of atoms 106
Structural information¶
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Lattice (original)¶
Lattice constant Value Units a 18.420 Angstrom b 18.420 Angstrom c 18.420 Angstrom Lattice angles Value Units Alpha 60 Degrees Beta 60 Degrees Gamma 60 Degrees Cell quantities Value Units Volume 4419.429 ų Mass density 5.785e-28 kg / ų Atomic density 0.024 Å⁻³ -
K points information¶
Property Value Dimensionality 3 Sampling method Gamma-centered Number of points 1 Grid [1, 1, 1]
Metadata¶
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Calculation Metadata¶
Property Value Method name DFT Workflow name SinglePoint Program name VASP Program version 5.4.4.18Apr17-6-g9f103f2a35 gamma-only parallel LinuxIFC Basis set type plane waves Core electron treatment pseudopotential Jacob's ladder hybrid XC functional names HYB_GGA_XC_HSE06 Code-specific tier VASP - accurate Basis set plane waves Entry type VASP DFT SinglePoint Entry name C48H24O26Zn8 VASP DFT SinglePoint simulation Mainfile hybrid_vasprun.xml
Energies¶
SCF Convergence¶
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Final Calculation Energies¶
Energy Value (eV) Total -860.865878 Free -860.865878 Total (T=0) -0.000000 Band Gap 4.547900 -
SCF Iteration Energies¶
Step Total Energy (eV) Free Energy (eV) Total Energy (T=0) (eV) 1 -854.37959 -854.37959 -854.37959 2 -855.56542 -855.56542 -855.56542 3 -856.24841 -856.24841 -856.24841 4 -856.37873 -856.37873 -856.37873 5 -856.42356 -856.42356 -856.42356 6 -856.44714 -856.44714 -856.44714 7 -856.45584 -856.45584 -856.45584 8 -856.45885 -856.45885 -856.45885 9 -856.45994 -856.45994 -856.45994 10 -856.46030 -856.46030 -856.46030 11 -856.46042 -856.46042 -856.46042 12 -856.46047 -856.46047 -856.46047 13 -856.46049 -856.46049 -856.46049 14 -856.46050 -856.46050 -856.46050