GENERAL INFO
| Title: | /env_corr/a3 singl_cryst |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/540 |
| Program: | QuantumEspresso 6.7MaX |
| Author: | Mariusz, Radon |
| Formula: | C48H56B8Fe4N72 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | SLA PW PBE PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 13.333272198 | Å |
| unit-cell volume | 7292.311860328 | ų |
| number of atoms/cell | 188 | |
| number of atomic types | 5 | |
| number of electrons | 696.00 | |
| number of Kohn-Sham states | 420 | |
| 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 PBE PBE |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 13.269446 |
| b = 8.752147 |
| c = 17.583466 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 13.269446 | 0.000040 | -0.000000 |
| 0.000027 | 8.752147 | 0.000000 |
| -0.000000 | 0.000000 | 17.583466 |
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 | 2.3700 | 0.0000 | 0.0000 | 0.0000 |
Kpoint list
Scheme - {
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
