GENERAL INFO
| Title: | /2/B2 B2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194180 |
| Program: | vasp 5.3.3 |
| Author: | Korkus Hamal, Ester |
| Formula: | H13Co4Fe4Ni4O26 |
| Calculation type: | Geometry optimization |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.00 |
| ISMEAR: | -5 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 277.0000 |
| ENCUT: | 600.00 |
| EDIFF: | 0.1E-03 |
| EDIFFG: | -.5E-01 |
| POTIM: | 0.1370 |
| LDAUL: | -1 -1 2 2 2 |
| LDAUU: | 0 0 5.5 3.3 3.3 |
| LDAUJ: | 0 0 0 0 0 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 5.876201865298772 |
| b = 6.420385851827391 |
| c = 26.75503506370524 |
| α = 89.45 |
| β = 89.73 |
| γ = 77.38 |
Lattice vectors
| 5.876101239 | -0.031490436 | 0.013818220 |
| 1.436051304 | 6.257650693 | 0.030314073 |
| 0.063395269 | 0.118372004 | 26.754698099 |
Nuclei charge
Coordinate type : Both Cartesian Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | x | y | z | |||
| x | y | z | Basis |
|---|
