Title: /Adsorption_1_molecule 3_sO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321300
Program: QuantumEspresso 6.3
Author: Dietrich, Fabian
Formula: C21H14O97V36
Calculation type: Geometry optimization
Method: DFT
Functional: SLA PW PBX PBC

SETTINGS

Parameter Value Units
bravais-lattice index 8
lattice parameter (alat) 10.659696083999998
unit-cell volume 4190.20615260023 ų
number of atoms/cell 168
number of atomic types 4
number of electrons 1148.00
number of Kohn-Sham states 689
kinetic-energy cutoff 544.22792264 eV
charge density cutoff 4353.82338112 eV
convergence threshold 5.291799999999999E-7
mixing beta 0.4000
number of iterations used 8 plain mixing
Exchange-correlation SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep 200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.659696
b = 33.554837
c = 11.715006
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
10.659696 0.000000 0.000000
0.000000 33.554837 0.000000
0.000000 0.000000 11.715006

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 3.0000 0.0000 0.0000 0.0000

Kpoint list

Scheme - gamma

Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 2.0000000

JOB PWSCF |

Forces

Total force 0.092663 eV/Å
Total SCF correction 0.009616 eV/Å

Energies

Fermi energy -0.6378 eV
Total energy -117179.918066 eV
Harris-Foulkes estimate -117179.918067 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -1353859.104316 eV
Hartree contribution 678941.692380 eV
XC contribution -20276.849813 eV
Ewald contribution 577896.127351 eV
Hubbard energy 130.853899 eV
Smearing contrib. (-TS) -0.133985 eV


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