GENERAL INFO
| Title: | /crystal/fe_oep_2meim2_clo4_cryst doubl |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/370 |
| 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 | 3671.1929705860002 | 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 | 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 = 10.15814 |
| b = 12.079101 |
| c = 8.85318 |
| α = 92.44 |
| β = 108.7 |
| γ = 89.38 |
Lattice vectors
| 10.157666 | -0.061079 | 0.076850 |
| 0.203220 | 12.076814 | -0.118049 |
| -2.902598 | -0.246412 | 8.360204 |
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 | -15585.572288 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -16985.472701 | eV |
| Hartree contribution | 9948.697196 | eV |
| XC contribution | -4230.430539 | eV |
| Ewald contribution | -4311.295041 | eV |
| Hubbard energy | 1.182979 | eV |
| Total magnetization | 1.00 | |
| Absolute magnetization | 1.45 |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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