GENERAL INFO
| Title: | /Transition_state CuAg100 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464968 |
| Program: | QuantumEspresso 7.2 |
| Author: | Wang, Wei |
| Formula: | C2H20AgCu63O12 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 8 | |
| lattice parameter (alat) | 10.074475922 | Å |
| unit-cell volume | 2985.426776928477 | ų |
| number of atoms/cell | 98 | |
| number of atomic types | 5 | |
| number of electrons | 805.34 | |
| number of Kohn-Sham states | 483 | |
| kinetic-energy cutoff | 544.22792264 | eV |
| charge density cutoff | 5442.2792264 | eV |
| scf convergence threshold | 1.0E-09 | |
| mixing beta | 0.4000 | |
| number of iterations used | 8 local-TF mixing | |
| Exchange-correlation | PBE |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.074476 |
| b = 10.074476 |
| c = 29.415153 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 10.074476 | 0.000000 | 0.000000 |
| 0.000000 | 10.074476 | 0.000000 |
| 0.000000 | 0.000000 | 29.415153 |
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 - automatic
| 3 | 3 | 1 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.2222222 |
| 0.0000000 | 0.0027866 | 0.0000000 | 0.4444444 |
| 0.0027866 | 0.0027866 | 0.0000000 | 0.4444444 |
| 0.0027866 | 0.0000000 | 0.0000000 | 0.4444444 |
| -0.0027866 | 0.0027866 | 0.0000000 | 0.4444444 |
JOB PWSCF |
Forces
| Total force | 0.137477 | eV/Å |
| Total SCF correction | 0.001774 | eV/Å |
Energies
| Fermi energy | -3.3402 | eV |
| Total energy | -112444.513389 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| Smearing contrib. (-TS) | -0.061281 | eV |
| One-electron contribution | -1327935.061669 | eV |
| Hartree contribution | 673271.125661 | eV |
| XC contribution | -40267.593496 | eV |
| Ewald contribution | 578483.877509 | eV |
Report data
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