Title: | /O2_VS_neutral SC_6x6 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319156 |
Program: | QuantumEspresso 6.8 |
Author: | Bianchi, Michele Giovanni |
Formula: | O2S71W36 |
Calculation type: | Geometry optimization |
Method: | DFT |
Functional: | VDW-DF2-B86R |
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 | 942.00 | |
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 |
a = 19.022486 |
b = 19.02248 |
c = 19.022486 |
α = 90.0 |
β = 90.0 |
γ = 120.0 |
19.022486 | 0.000000 | 0.000000 |
-9.511243 | 16.473949 | 0.000000 |
0.000000 | 0.000000 | 19.022486 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | x | y | z |
x | y | z | Basis |
---|
x | y | z | Basis |
---|
Scheme - {
Cartesian coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 |
Total force | 0.009822 | eV/Å |
Total SCF correction | 0.00108 | eV/Å |
Fermi energy | -0.3252 | eV |
Total energy | -96777.077360 | eV |
Estimated scf accuracy | 0.000000 | eV |
Smearing contrib. (-TS) | -0.000000 | eV |
One-electron contribution | -504770.836447 | eV |
Hartree contribution | 252247.759724 | eV |
XC contribution | -22701.969055 | eV |
Ewald contribution | 178447.968418 | eV |
Total magnetization | 2.00 | |
Absolute magnetization | 2.05 |