GENERAL INFO
| Title: | 3F_GIPAW |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250884 |
| Program: | QuantumEspresso 7.0 |
| Author: | Castro, Abril C. |
| Formula: | C72H120F24Ni4P8 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 9.364951377999999 | Å |
| unit-cell volume | 8784.591258037999 | ų |
| number of atoms/cell | 228 | |
| number of atomic types | 5 | |
| number of electrons | 656.00 | |
| number of Kohn-Sham states | 328 | |
| kinetic-energy cutoff | 1224.51282594 | eV |
| charge density cutoff | 6530.73507168 | eV |
| scf convergence threshold | 1.0E-10 | |
| mixing beta | 0.4000 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | PBE |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 9.364951 |
| b = 9.9811 |
| c = 26.317443 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 9.364951 | 0.000000 | 0.000000 |
| 0.000000 | 9.981100 | 0.000000 |
| 0.000000 | 0.000000 | 26.317443 |
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
| 4 | 4 | 2 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.0625000 |
| 0.0000000 | 0.0000000 | -0.0016001 | 0.0625000 |
| 0.0000000 | 0.0021095 | 0.0000000 | 0.1250000 |
| 0.0000000 | 0.0021095 | -0.0016001 | 0.1250000 |
| 0.0000000 | -0.0042190 | 0.0000000 | 0.0625000 |
| 0.0000000 | -0.0042190 | -0.0016001 | 0.0625000 |
| 0.0022483 | 0.0000000 | 0.0000000 | 0.1250000 |
| 0.0022483 | 0.0000000 | -0.0016001 | 0.1250000 |
| 0.0022483 | 0.0021095 | 0.0000000 | 0.2500000 |
| 0.0022483 | 0.0021095 | -0.0016001 | 0.2500000 |
| 0.0022483 | -0.0042190 | 0.0000000 | 0.1250000 |
| 0.0022483 | -0.0042190 | -0.0016001 | 0.1250000 |
| -0.0044966 | 0.0000000 | 0.0000000 | 0.0625000 |
| -0.0044966 | 0.0000000 | -0.0016001 | 0.0625000 |
| -0.0044966 | 0.0021095 | 0.0000000 | 0.1250000 |
| -0.0044966 | 0.0021095 | -0.0016001 | 0.1250000 |
| -0.0044966 | -0.0042190 | 0.0000000 | 0.0625000 |
| -0.0044966 | -0.0042190 | -0.0016001 | 0.0625000 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.0625000 |
| 0.0000000 | 0.0000000 | -0.1779229 | 0.0625000 |
| 0.0000000 | 0.2345671 | 0.0000000 | 0.1250000 |
| 0.0000000 | 0.2345671 | -0.1779229 | 0.1250000 |
| 0.0000000 | -0.4691343 | 0.0000000 | 0.0625000 |
| 0.0000000 | -0.4691343 | -0.1779229 | 0.0625000 |
| 0.2500000 | 0.0000000 | 0.0000000 | 0.1250000 |
| 0.2500000 | 0.0000000 | -0.1779229 | 0.1250000 |
| 0.2500000 | 0.2345671 | 0.0000000 | 0.2500000 |
| 0.2500000 | 0.2345671 | -0.1779229 | 0.2500000 |
| 0.2500000 | -0.4691343 | 0.0000000 | 0.1250000 |
| 0.2500000 | -0.4691343 | -0.1779229 | 0.1250000 |
| -0.5000000 | 0.0000000 | 0.0000000 | 0.0625000 |
| -0.5000000 | 0.0000000 | -0.1779229 | 0.0625000 |
| -0.5000000 | 0.2345671 | 0.0000000 | 0.1250000 |
| -0.5000000 | 0.2345671 | -0.1779229 | 0.1250000 |
| -0.5000000 | -0.4691343 | 0.0000000 | 0.0625000 |
| -0.5000000 | -0.4691343 | -0.1779229 | 0.0625000 |
