Si VASP GW SinglePoint simulation¶
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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¶
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Lattice (original)¶
Lattice constant Value Units a 3.867 Angstrom b 3.867 Angstrom c 3.867 Angstrom Lattice angles Value Units Alpha 60 Degrees Beta 60 Degrees Gamma 60 Degrees Cell quantities Value Units Volume 40.892 ų Mass density 2.281e-27 kg / ų Atomic density 0.049 Å⁻³ -
Lattice (conventional cell)¶
Lattice constant Value Units a 5.469 Angstrom b 5.469 Angstrom c 5.469 Angstrom Lattice angles Value Units Alpha 90 Degrees Beta 90 Degrees Gamma 90 Degrees Cell quantities Value Units Volume 163.568 ų Mass density 2.281e-27 kg / ų Atomic density 0.049 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 Gamma-centered Number of points 216 Grid [6, 6, 6]
Metadata¶
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Calculation Metadata¶
Property Value Method name GW Workflow name SinglePoint Program name VASP Program version 6.1.0 28Jan20 complex parallel ARA Cluster Entry type VASP GW SinglePoint Entry name Si VASP GW SinglePoint simulation Mainfile vasprun.xml