GENERAL INFO

Title: Split-vacancy_001-surface_PBEsol_optimisation
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20794
Program: QuantumEspresso 6.2
Author: Hegner, Franziska Simone
Formula: Bi24O95V24
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 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-8 Å
mixing beta 0.2000
number of iterations used 8 local-TF 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 = 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

Kpoint list

Scheme - gamma
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000

JOB PWSCF |

Forces

Total force 0.103513 eV/Å
Total SCF correction 0.004577 eV/Å

Energies

Fermi energy 4.0924 eV
Total energy -131951.188947 eV
Harris-Foulkes estimate -131951.188945 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -1470072.614219 eV
Hartree contribution 739458.131683 eV
XC contribution -19404.179890 eV
Ewald contribution 618067.473044 eV

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


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