Mg VASP DFT SinglePoint simulation¶
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Material Composition - original¶
Property Value Chemical formula (IUPAC) Mg Chemical formula (Reduced) Mg Label original Elements Mg Number of elements 1 Number of atoms 1 Dimensionality 3D
Structural information¶
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Lattice (original)¶
Lattice constant Value Units a 3.093 Angstrom b 3.093 Angstrom c 3.093 Angstrom Lattice angles Value Units Alpha 109 Degrees Beta 109 Degrees Gamma 109 Degrees Cell quantities Value Units Volume 22.772 ų Mass density 1.772e-27 kg / ų Atomic density 0.044 Å⁻³ -
Lattice (conventional cell)¶
Lattice constant Value Units a 3.571 Angstrom b 3.571 Angstrom c 3.571 Angstrom Lattice angles Value Units Alpha 90 Degrees Beta 90 Degrees Gamma 90 Degrees Cell quantities Value Units Volume 45.545 ų Mass density 1.772e-27 kg / ų Atomic density 0.044 Å⁻³ -
Symmetry (conventional cell)¶
Property Value Crystal system cubic Bravais lattice cI Space group symbol Im-3m Space group number 229 Point group m-3m Hall number 529 Hall symbol -I 4 2 3 Prototype name bcc Prototype label aflow A_cI2_229_a -
K points information¶
Property Value Dimensionality 3 Sampling method Monkhorst-Pack Number of points 32768 Grid [32, 32, 32]
Metadata¶
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Calculation Metadata¶
Property Value Method name DFT Workflow name SinglePoint Program name VASP Program version 4.6.35 3Apr08 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 - high Basis set plane waves Entry type VASP DFT SinglePoint Entry name Mg VASP DFT SinglePoint simulation Mainfile vasprun.xml
Energies¶
SCF Convergence¶
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Final Calculation Energies¶
Energy Value (eV) Total -1.452048 Free -1.452048 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 97.52414 97.52414 97.52414 2 3.89891 3.89891 3.89891 3 -1.42045 -1.42045 -1.42045 4 -1.45772 -1.45772 -1.45772 5 -1.45776 -1.45776 -1.45776 6 -1.45155 -1.45155 -1.45155 7 -1.45203 -1.45203 -1.45203 8 -1.45205 -1.45205 -1.45205 9 -1.45205 -1.45205 -1.45205