GENERAL INFO
| Title: | /O2_pristine_negative SC_5x5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319159 |
| Program: | QuantumEspresso 6.8 |
| Author: | Bianchi, Michele Giovanni |
| Formula: | O2S50W25 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | VDW-DF2-B86R |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 4 | |
| lattice parameter (alat) | 15.85211608 | Å |
| unit-cell volume | 14783.068549048 | ų |
| number of atoms/cell | 77 | |
| number of atomic types | 3 | |
| number of electrons | 663.00 | |
| number of Kohn-Sham states | 398 | |
| kinetic-energy cutoff | 1020.42735495 | eV |
| charge density cutoff | 4081.7094198 | eV |
| scf convergence threshold | 1.0E-08 | |
| mixing beta | 0.7000 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | VDW-DF2-B86R |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 15.852116 |
| b = 15.852111 |
| c = 19.022539 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 15.852116 | 0.000000 | 0.000000 |
| -7.926058 | 13.728329 | 0.000000 |
| 0.000000 | 0.000000 | 19.022539 |
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
Kpoint list
Scheme - {
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 |
JOB PWSCF |
Energies
| Fermi energy | 1.9612 | eV |
| Total energy | -67689.434437 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| Smearing contrib. (-TS) | -0.000000 | eV |
| One-electron contribution | -353483.513337 | eV |
| Hartree contribution | 176833.224014 | eV |
| XC contribution | -15905.643428 | eV |
| Ewald contribution | 124866.498314 | eV |
| Total magnetization | 1.00 | |
| Absolute magnetization | 2.47 |
Eigenvalues
Spin alpha
Spin beta
Report data
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