GENERAL INFO
| Title: | /crystal/fe_oep_2meim2_clo4_cryst doubl_opt |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/373 |
| Program: | QuantumEspresso 6.7MaX |
| Author: | Mariusz, Radon |
| Formula: | C44H56ClFeN8O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 14 | |
| lattice parameter (alat) | 10.2740297 | Å |
| unit-cell volume | 3838.1696340159997 | ų |
| number of atoms/cell | 114 | |
| number of atomic types | 6 | |
| number of electrons | 319.00 (up: 160.00, down: 159.00) | |
| number of Kohn-Sham states | 220 | |
| kinetic-energy cutoff | 952.39886462 | eV |
| charge density cutoff | 7619.19091696 | eV |
| scf convergence threshold | 1.0E-08 | |
| mixing beta | 0.3000 | |
| number of iterations used | 8 local-TF mixing | |
| energy convergence thresh. | 2.0E-06 | |
| force convergence thresh. | 2.0E-04 | |
| press convergence thresh. | 5.0E-01 | |
| Exchange-correlation | SLA PW PBX PBC |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.27403 |
| b = 12.276035 |
| c = 9.038022 |
| α = 91.6 |
| β = 109.38 |
| γ = 88.71 |
Lattice vectors
| 10.274030 | 0.000000 | 0.000000 |
| 0.276371 | 12.272924 | 0.000000 |
| -2.999102 | -0.184881 | 8.523910 |
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 |
|---|---|---|---|---|---|
| Fe | 2 | 2.0000 | 0.0000 | 0.0000 | 0.0000 |
Point group C_1 (1)
Kpoint list
Scheme - {
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 |
JOB PWSCF |
Forces
| Total force | 0.444724 | eV/Å |
| Total SCF correction | 0.000566 | eV/Å |
Energies
| Total energy | -15586.338299 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -16986.915342 | eV |
| Hartree contribution | 9949.570649 | eV |
| XC contribution | -4230.621890 | eV |
| Ewald contribution | -4311.295026 | eV |
| Hubbard energy | 1.177491 | eV |
| Total magnetization | 1.00 | |
| Absolute magnetization | 1.45 |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
This HTML file
