AcAg VASP GeometryOptimization simulation

• Material Composition - original

  Property	Value
  Chemical formula (IUPAC)	AcAg
  Chemical formula (Reduced)	AcAg
  Label	original
  Elements	Ac, Ag
  Number of elements	2
  Number of atoms	2
  Dimensionality	3D

Structural information

• Lattice (original)

  Lattice constant	Value	Units
  a	4.610	Angstrom
  b	4.610	Angstrom
  c	4.610	Angstrom

  Lattice angles	Value	Units
  Alpha	60	Degrees
  Beta	60	Degrees
  Gamma	60	Degrees

  Cell quantities	Value	Units
  Volume	69.263	ų
  Mass density	8.028e-27	kg / ų
  Atomic density	0.029	Å⁻³

• Lattice (conventional cell)

  Lattice constant	Value	Units
  a	6.519	Angstrom
  b	6.519	Angstrom
  c	6.519	Angstrom

  Lattice angles	Value	Units
  Alpha	90	Degrees
  Beta	90	Degrees
  Gamma	90	Degrees

  Cell quantities	Value	Units
  Volume	277.053	ų
  Mass density	8.028e-27	kg / ų
  Atomic density	0.029	Å⁻³

• Symmetry (conventional cell)

  Property	Value
  Crystal system	cubic
  Bravais lattice	cF
  Space group symbol	Fm-3m
  Space group number	225
  Point group	m-3m
  Hall number	523
  Hall symbol	-F 4 2 3
  Prototype name	rock salt
  Prototype label aflow	AB_cF8_225_a_b

• K points information

  Property	Value
  Dimensionality	3
  Sampling method	Gamma-centered
  Number of points	4096
  Grid	[16, 16, 16]

Metadata

• Calculation Metadata

  Property	Value
  Method name	DFT
  Workflow name	GeometryOptimization
  Program name	VASP
  Program version	5.3.2 13Sep12 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 GeometryOptimization
  Entry name	AcAg VASP GeometryOptimization simulation
  Mainfile	vasprun.xml

Energies

SCF Convergence

• Final Calculation Energies

  Energy	Value (eV)
  Total	-7.134064
  Free	-7.137336
  Total (T=0)	-0.009818

• SCF Iteration Energies

  Step	Total Energy (eV)	Free Energy (eV)	Total Energy (T=0) (eV)
  1	116.45880	116.45876	116.45877
  2	1.70507	1.70438	1.70461
  3	-7.14910	-7.15839	-7.15529
  4	-7.54341	-7.55263	-7.54956
  5	-7.54681	-7.55602	-7.55295
  6	-7.17449	-7.18432	-7.18105
  7	-7.13506	-7.14487	-7.14160
  8	-7.12972	-7.13954	-7.13627
  9	-7.12741	-7.13725	-7.13397
  10	-7.12765	-7.13747	-7.13420
  11	-7.12750	-7.13733	-7.13406
  12	-7.12752	-7.13734	-7.13406

Density of States (DOS)