GENERAL INFO
| Title: | /crystal/fe_tpp_2meim2_clo4_thf_h2o_cryst doubl |
| Browse item: | https://tungsten.ch.uj.edu.pl:443/browse/handle/100/365 |
| Program: | QuantumEspresso 6.7MaX |
| Author: | Mariusz, Radon |
| Formula: | C224H200Cl4Fe4N32O24 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 26.943146782 | Å |
| unit-cell volume | 18036.821739648 | 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 | 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 = 15.993819 |
| b = 15.993827 |
| c = 22.856047 |
| α = 101.5 |
| β = 101.5 |
| γ = 62.68 |
Lattice vectors
| 13.658909 | -8.318158 | 0.211423 |
| 13.658936 | 8.318131 | 0.211369 |
| -5.676867 | -0.000108 | 22.139830 |
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 | -72953.341613 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -93954.393002 | eV |
| Hartree contribution | 53656.439137 | eV |
| XC contribution | -19813.487701 | eV |
| Ewald contribution | -12810.286835 | eV |
| Hubbard energy | 4.961391 | eV |
| Total magnetization | 4.00 | |
| Absolute magnetization | 5.50 |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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