GENERAL INFO
| Title: | Zinc acetate solution |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504769 |
| Program: | QuantumEspresso 7.0 |
| Author: | Pollet, Rodolphe |
| Formula: | C12H350O178Zn3 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 1 | |
| lattice parameter (alat) | 17.494108702000002 | Å |
| unit-cell volume | 5353.864330520867 | ų |
| number of atoms/cell | 543 | |
| number of atomic types | 4 | |
| number of electrons | 1502.00 | |
| number of Kohn-Sham states | 751 | |
| kinetic-energy cutoff | 1088.45584528 | eV |
| charge density cutoff | 4353.82338112 | eV |
| scf convergence threshold | 1.0E-10 | |
| mixing beta | 0.7000 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | PBE |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 17.494109 |
| b = 17.494109 |
| c = 17.494109 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 17.494109 | 0.000000 | 0.000000 |
| 0.000000 | 17.494109 | 0.000000 |
| 0.000000 | 0.000000 | 17.494109 |
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
Point group C_1 (1)
Kpoint list
Scheme - automatic
| 1 | 1 | 1 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
JOB PWSCF |
Forces
| Total force | 30.321007 | eV/Å |
| Total SCF correction | 0.00018 | eV/Å |
Energies
| Total energy | -90458.354311 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -76500.801723 | eV |
| Hartree contribution | 45480.484159 | eV |
| XC contribution | -22762.237137 | eV |
| Ewald contribution | -36675.799610 | eV |
Report data
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