GENERAL INFO
| Title: | /O2_pristine_negative SC_7x7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319157 |
| Program: | QuantumEspresso 6.8 |
| Author: | Bianchi, Michele Giovanni |
| Formula: | O2S98W49 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | VDW-DF2-B86R |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 4 | |
| lattice parameter (alat) | 22.192909594 | Å |
| unit-cell volume | 28969.986458606 | ų |
| number of atoms/cell | 149 | |
| number of atomic types | 3 | |
| number of electrons | 1286.00 | |
| number of Kohn-Sham states | 772 | |
| 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 = 22.19291 |
| b = 22.192902 |
| c = 19.019324 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 22.192910 | 0.000000 | 0.000000 |
| -11.096455 | 19.219615 | 0.000000 |
| 0.000000 | 0.000000 | 19.019324 |
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 | -0.4471 | eV |
| Total energy | -131813.980713 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| Smearing contrib. (-TS) | -0.000000 | eV |
| One-electron contribution | -690398.507337 | eV |
| Hartree contribution | 345037.661979 | eV |
| XC contribution | -30945.171443 | eV |
| Ewald contribution | 244492.036088 | eV |
| Total magnetization | 2.00 | |
| Absolute magnetization | 2.05 |
Eigenvalues
Spin alpha
Spin beta
Report data
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