GENERAL INFO
| Title: | /crystal/fe_oep_2meim2_clo4_cryst sext |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/368 |
| Program: | QuantumEspresso 6.7MaX |
| Author: | Mariusz, Radon |
| Formula: | C44H56ClFeN8O4 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 10.2740297 | Å |
| unit-cell volume | 3694.72100132 | ų |
| number of atoms/cell | 114 | |
| number of atomic types | 6 | |
| number of electrons | 319.00 (up: 162.00, down: 157.00) | |
| number of Kohn-Sham states | 220 | |
| kinetic-energy cutoff | 476.19943231 | eV |
| charge density cutoff | 3809.59545848 | eV |
| scf convergence threshold | 1.0E-08 | |
| mixing beta | 0.3000 | |
| number of iterations used | 8 local-TF mixing | |
| Exchange-correlation | SLA PW PBX PBC |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.132773 |
| b = 12.170295 |
| c = 8.842613 |
| α = 92.76 |
| β = 108.2 |
| γ = 89.75 |
Lattice vectors
| 10.131673 | -0.092672 | 0.117093 |
| 0.166501 | 12.168027 | -0.165761 |
| -2.861482 | -0.273186 | 8.362362 |
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 |
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 |
Energies
| Total energy | -15585.557771 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -16619.581593 | eV |
| Hartree contribution | 9751.896763 | eV |
| XC contribution | -4232.621921 | eV |
| Ewald contribution | -4477.759905 | eV |
| Hubbard energy | 0.714711 | eV |
| Total magnetization | 5.00 | |
| Absolute magnetization | 5.06 |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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