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	3.867	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	Line-path
  Number of points	20
  Grid	20

Metadata

• Calculation Metadata

  Property	Value
  Method name	DFT
  Workflow name	SinglePoint
  Program name	VASP
  Program version	5.4.1 24Jun15 complex parallel IFC91_ompi
  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	band_si_vasprun.xml

Energies

SCF Convergence

• Final Calculation Energies

  Energy	Value (eV)
  Total	-12.051610
  Free	-12.055840
  Total (T=0)	-0.008462
  Band Gap	0.000000

• SCF Iteration Energies

  Step	Total Energy (eV)	Free Energy (eV)	Total Energy (T=0) (eV)
  1	-10.62401	-10.64739	-10.63570
  2	-12.04651	-12.05498	-12.05074
  3	-12.04738	-12.05584	-12.05161
  4	-12.04738	-12.05584	-12.05161
  5	-12.04738	-12.05584	-12.05161
  6	-12.04738	-12.05584	-12.05161

Density of States (DOS)