GENERAL INFO
| Title: | /crystal/fe_tpp_thf2_cryst quint |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/354 |
| Program: | QuantumEspresso 6.7MaX |
| Author: | Mariusz, Radon |
| Formula: | C52H44FeN4O2 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 11.039065226 | Å |
| unit-cell volume | 3552.0956668679996 | ų |
| number of atoms/cell | 103 | |
| number of atomic types | 5 | |
| number of electrons | 300.00 (up: 152.00, down: 148.00) | |
| number of Kohn-Sham states | 180 | |
| 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 = 10.761127 |
| b = 11.784485 |
| c = 9.457987 |
| α = 104.08 |
| β = 113.24 |
| γ = 103.32 |
Lattice vectors
| 10.760572 | -0.084261 | 0.069579 |
| -2.624968 | 11.488410 | -0.007738 |
| -3.809316 | -3.225803 | 8.033481 |
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 | 2.6500 | 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 | -14213.964432 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -15645.116467 | eV |
| Hartree contribution | 9188.325800 | eV |
| XC contribution | -3879.007588 | eV |
| Ewald contribution | -3870.774752 | eV |
| Hubbard energy | 0.689639 | eV |
| Total magnetization | 4.00 | |
| Absolute magnetization | 4.31 |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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