GENERAL INFO

Title: Localised-vacancy-bulk_PBEsol+U_optimisation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20790
Program: QuantumEspresso 6.2
Author: Hegner, Franziska Simone
Formula: Bi32O127V32
Calculation type: Geometry optimization
Method: DFT
Functional: PBESOL

SETTINGS

Parameter Value Units
bravais-lattice index 0
lattice parameter (alat) 10.235029134 Å
unit-cell volume 8670.964458406 ų
number of atoms/cell 191
number of atomic types 3
number of electrons 1658.00
number of Kohn-Sham states 995
kinetic-energy cutoff 1088.45584528 eV
charge density cutoff 4353.82338112 eV
convergence threshold 5.291799999999999E-7 Å
mixing beta 0.4000
number of iterations used 8 plain mixing
Exchange-correlation PBESOL ( 1 4 10 8 0 0)
nstep 200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.235029
b = 10.236431
c = 23.175739
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 23.175739

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 - gamma
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000

JOB PWSCF |

Forces

Total force 0.128889 eV/Å
Total SCF correction 0.004062 eV/Å

Energies

Fermi energy 11.1456 eV
Total energy -175989.249518 eV
Harris-Foulkes estimate -175989.249518 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -61123.422880 eV
Hartree contribution 42392.677450 eV
XC contribution -25914.838749 eV
Ewald contribution -131442.394333 eV
Hubbard energy 98.728994 eV

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


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