GENERAL INFO

Title: CO2__Ca-ZrO2-D(1)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195398
Program: QuantumEspresso 6.3
Author: de Souza, Eugenio
Formula: CCaO96Zr47
Calculation type: Geometry optimization
Method: DFT
Functional: PBE

SETTINGS

Parameter Value Units
bravais-lattice index 0
lattice parameter (alat) 13.541769118 Å
unit-cell volume 14711.133724895999 ų
number of atoms/cell 145
number of atomic types 4
number of electrons 1154.00
number of Kohn-Sham states 692
kinetic-energy cutoff 680.2849033 eV
charge density cutoff 5442.2792264 eV
convergence threshold 5.291799999999999E-7 Å
mixing beta 0.6000
number of iterations used 8 plain mixing
Exchange-correlation PBE ( 1 4 3 4 0 0)
nstep 200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.541769
b = 14.749574
c = 23.054212
α = 90.0
β = 90.0
γ = 63.46
Lattice vectors
13.541769 0.000000 0.000000
6.589980 13.195533 0.000000
0.000000 0.000000 23.054212

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 0.097856 eV/Å
Total SCF correction 0.005091 eV/Å

Energies

Fermi energy 3.0813 eV
Total energy -107363.647133 eV
Harris-Foulkes estimate -107363.647133 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -919311.803589 eV
Hartree contribution 463166.782602 eV
XC contribution -21527.812091 eV
Ewald contribution 370309.185945 eV

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


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