Title: /Li_ion_diffusion/2_sO1O1_P1 34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321241
Program: QuantumEspresso 6.3
Author: Dietrich, Fabian
Formula: C52H40LiO86V24
Calculation type: Geometry optimization
Method: DFT
Functional: SLA PW PBX PBC

SETTINGS

Parameter Value Units
bravais-lattice index 8
lattice parameter (alat) 7.106464056
unit-cell volume 3209.727630149889 ų
number of atoms/cell 203
number of atomic types 5
number of electrons 1079.00
number of Kohn-Sham states 648
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 500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.106464
b = 38.554863
c = 11.715006
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
7.106464 0.000000 0.000000
0.000000 38.554863 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 0.096442 eV/Å
Total SCF correction 0.00396 eV/Å

Energies

Fermi energy 1.9909 eV
Total energy -94125.444962 eV
Harris-Foulkes estimate -94125.444962 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -812453.896218 eV
Hartree contribution 409850.384734 eV
XC contribution -17848.740384 eV
Ewald contribution 326253.265515 eV
Hubbard energy 87.647157 eV
Smearing contrib. (-TS) -0.344420 eV


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