GENERAL INFO
| Title: | /crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst doubl_opt |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/367 |
| Program: | QuantumEspresso 6.7MaX |
| Author: | Mariusz, Radon |
| Formula: | C224H200Cl4Fe4N32O24 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 26.943146782 | Å |
| unit-cell volume | 18393.26251769 | ų |
| number of atoms/cell | 488 | |
| number of atomic types | 6 | |
| number of electrons | 1492.00 (up: 748.00, down: 744.00) | |
| number of Kohn-Sham states | 895 | |
| 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 = 15.909583 |
| b = 15.909583 |
| c = 23.358137 |
| α = 102.46 |
| β = 102.46 |
| γ = 64.28 |
Lattice vectors
| 13.471573 | -8.463543 | 0.000000 |
| 13.471573 | 8.463543 | 0.000000 |
| -5.950960 | 0.000000 | 22.587356 |
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 |
Forces
| Total force | 0.043683 | eV/Å |
| Total SCF correction | 0.000437 | eV/Å |
Energies
| Total energy | -72957.154637 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -93961.690622 | eV |
| Hartree contribution | 53660.923815 | eV |
| XC contribution | -19814.467179 | eV |
| Ewald contribution | -12810.286547 | eV |
| Hubbard energy | 4.940500 | eV |
| Total magnetization | 4.00 | |
| Absolute magnetization | 5.47 |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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