GENERAL INFO
| Title: | /Adsorption_1_molecule 3_sO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321300 |
| Program: | QuantumEspresso 6.3 |
| Author: | Dietrich, Fabian |
| Formula: | C21H14O97V36 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 8 | |
| lattice parameter (alat) | 10.659696083999998 | Å |
| unit-cell volume | 4190.20615260023 | ų |
| number of atoms/cell | 168 | |
| number of atomic types | 4 | |
| number of electrons | 1148.00 | |
| number of Kohn-Sham states | 689 | |
| kinetic-energy cutoff | 544.22792264 | eV |
| charge density cutoff | 4353.82338112 | eV |
| convergence threshold | 5.291799999999999E-7 | Å |
| mixing beta | 0.4000 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | SLA PW PBX PBC ( 1 4 3 4 0 0) | |
| nstep | 200 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.659696 |
| b = 33.554837 |
| c = 11.715006 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 10.659696 | 0.000000 | 0.000000 |
| 0.000000 | 33.554837 | 0.000000 |
| 0.000000 | 0.000000 | 11.715006 |
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 |
|---|---|---|---|---|---|
| V | 2 | 3.0000 | 0.0000 | 0.0000 | 0.0000 |
Kpoint list
Scheme - gamma
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
JOB PWSCF |
Forces
| Total force | 0.092663 | eV/Å |
| Total SCF correction | 0.009616 | eV/Å |
Energies
| Fermi energy | -0.6378 | eV |
| Total energy | -117179.918066 | eV |
| Harris-Foulkes estimate | -117179.918067 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -1353859.104316 | eV |
| Hartree contribution | 678941.692380 | eV |
| XC contribution | -20276.849813 | eV |
| Ewald contribution | 577896.127351 | eV |
| Hubbard energy | 130.853899 | eV |
| Smearing contrib. (-TS) | -0.133985 | eV |
Report data
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