GENERAL INFO

Title: Localised-vacancy-1_001-surface_PBEsol+U_single-point
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20783
Program: QuantumEspresso 6.2
Author: Hegner, Franziska Simone
Formula: Bi24O95V24
Calculation type: Single point
Method: DFT
Functional: PBESOL

SETTINGS

Parameter Value Units
bravais-lattice index 0
lattice parameter (alat) 10.235029134 Å
unit-cell volume 11719.36262942 ų
number of atoms/cell 143
number of atomic types 3
number of electrons 1242.00
number of Kohn-Sham states 745
kinetic-energy cutoff 1088.45584528 eV
charge density cutoff 4353.82338112 eV
convergence threshold 5.2918E-9 Å
mixing beta 0.4000
number of iterations used 8 local-TF mixing
Exchange-correlation PBESOL ( 1 4 10 8 0 0)

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.235029
b = 10.236431
c = 31.323488
α = 90.0
β = 90.0
γ = 90.01
Lattice vectors
10.235029 0.000000 0.000000
-0.001535 10.236431 0.000000
0.000000 0.000000 31.323488

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis
x y z Basis

MOLECULAR INFO

LDA+U calculation (eV)

atomic species L U Alpha J0 Beta
V 2 2.5000 0.0000 0.0000 0.0000

Kpoint list

Scheme - automatic
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000
0.0000000 0.0027425 0.0000000
0.0027429 0.0000004 0.0000000
0.0027429 0.0027429 0.0000000
0.0027429 -0.0027421 0.0000000

JOB PWSCF |

Energies

Fermi energy 3.8271 eV
Total energy -131876.631261 eV
Harris-Foulkes estimate -131876.631260 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -1464861.766662 eV
Hartree contribution 736809.149784 eV
XC contribution -19399.547780 eV
Ewald contribution 615501.531087 eV

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


Report data Creative Commons License
This HTML file Creative Commons License