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 |
Parameter | Value | Units |
---|---|---|
bravais-lattice index | 14 | |
lattice parameter (alat) | 10.230478186 | Å |
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 | Å |
mixing beta | 0.1400 | |
number of iterations used | 8 plain mixing | |
Exchange-correlation | PBE ( 1 4 3 4 0 0) | |
nstep | 50 |
a = 10.230478 |
b = 10.230475 |
c = 28.355018 |
α = 90.0 |
β = 90.0 |
γ = 120.0 |
10.230478 | 0.000000 | 0.000000 |
-5.115239 | 8.859850 | 0.000000 |
0.000000 | 0.000000 | 28.355018 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | x | y | z |
x | y | z | Basis |
---|
x | y | z | Basis |
---|
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)
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 |
Total force | 0.000771 | eV/Å |
Total SCF correction | 0.000386 | eV/Å |
Total Dispersion Force | 1.569659 | eV/Å |
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 |