Title: b1_clean
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13783
Program: QuantumEspresso 6.1
Author: Chuong Nguyën, Huu
Formula: Fe46O72Zn2
Calculation type: Geometry optimization
Method: DFT
Functional: PBE

SETTINGS

Parameter Value Units
bravais-lattice index 14
lattice parameter (alat) 10.230478186
unit-cell volume 9177.882173314 ų
number of atoms/cell 120
number of atomic types 4
number of electrons 1208.00
number of Kohn-Sham states 725
kinetic-energy cutoff 544.22792264 eV
charge density cutoff 4353.82338112 eV
convergence threshold 5.2918E-10
mixing beta 0.1400
number of iterations used 8 plain mixing
Exchange-correlation PBE ( 1 4 3 4 0 0)
nstep 50

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.230478
b = 10.230475
c = 28.355018
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
10.230478 0.000000 0.000000
-5.115239 8.859850 0.000000
0.000000 0.000000 28.355018

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
Fe1 2 4.2000 0.0000 0.0000 0.0000
Fe2 2 4.2000 0.0000 0.0000 0.0000

Point group C_1 (1)

Kpoint list

Scheme - automatic

2 2 1
0 0 0
Cartesian coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 0.2500000
0.0000000 -0.0047530 0.0000000 0.2500000
0.0041162 -0.0023765 0.0000000 0.2500000
-0.0041162 -0.0023765 0.0000000 0.2500000
Crystal coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 0.2500000
0.0000000 -0.5000000 0.0000000 0.2500000
0.5000000 -0.5000000 0.0000000 0.2500000
-0.5000000 0.0000000 0.0000000 0.2500000

JOB PWSCF |

Forces

Total force 0.000771 eV/Å
Total SCF correction 0.000386 eV/Å
Total Dispersion Force 1.569659 eV/Å

Energies

Fermi energy 2.2597 eV
Total energy -202554.115288 eV
Harris-Foulkes estimate -202554.115290 eV
Estimated scf accuracy 0.000000 eV
One-electron contribution -1982361.895879 eV
Hartree contribution 993840.396645 eV
XC contribution -24821.533352 eV
Ewald contribution 810725.252908 eV
Dispersion Correction -23.713684 eV
Hubbard energy 87.839226 eV

Magnetic moment per site

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint


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