GENERAL INFO
| Title: | /N2_VS_negative SC_6x6 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319150 |
| Program: | QuantumEspresso 6.8 |
| Author: | Bianchi, Michele Giovanni |
| Formula: | N2S71W36 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | VDW-DF2-B86R |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 4 | |
| lattice parameter (alat) | 19.022486378 | Å |
| unit-cell volume | 21287.618719096 | ų |
| number of atoms/cell | 109 | |
| number of atomic types | 3 | |
| number of electrons | 941.00 | |
| number of Kohn-Sham states | 565 | |
| 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 | |
| energy convergence thresh. | 1.0E-05 | |
| force convergence thresh. | 1.0E-04 | |
| Exchange-correlation | VDW-DF2-B86R |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 19.022486 |
| b = 19.02248 |
| c = 19.022486 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 19.022486 | 0.000000 | 0.000000 |
| -9.511243 | 16.473949 | 0.000000 |
| 0.000000 | 0.000000 | 19.022486 |
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 |
Forces
| Total force | 0.006171 | eV/Å |
| Total SCF correction | 0.00761 | eV/Å |
Energies
| Fermi energy | 1.3465 | eV |
| Total energy | -96444.741342 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| Smearing contrib. (-TS) | -0.000000 | eV |
| One-electron contribution | -503638.014710 | eV |
| Hartree contribution | 251834.104864 | eV |
| XC contribution | -22651.105557 | eV |
| Ewald contribution | 178010.274060 | eV |
| Total magnetization | 1.00 | |
| Absolute magnetization | 1.24 |
Eigenvalues
Spin alpha
Spin beta
Report data
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