Title: /Adsorption_3_molecules 3_sO4O4O4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321279
Program: QuantumEspresso 6.3
Author: Dietrich, Fabian
Formula: C63H42O111V36
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 252
number of atomic types 4
number of electrons 1428.00
number of Kohn-Sham states 857
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 400

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 0.1383 eV/Å
Total SCF correction 0.007945 eV/Å

Energies

Fermi energy 1.1366 eV
Total energy -130312.369960 eV
Harris-Foulkes estimate -130312.369960 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -1137354.686794 eV
Hartree contribution 572804.077232 eV
XC contribution -24029.085698 eV
Ewald contribution 458155.848416 eV
Hubbard energy 131.354734 eV
Smearing contrib. (-TS) -0.720656 eV


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