GENERAL INFO
| Title: | Fe16Co1Fe1Co2Mn1Fe1Mn2O32 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312592 |
| Program: | vasp 5.4.4 |
| Author: | Punyapu, Venkata Rohit |
| Formula: | Co4Fe18Mn2O32 |
| Calculation type: | Nudged Elastic Band |
| Functional: | N/A+U |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | -5 |
| LDIPOL: | T |
| IDIPOL: | 0 |
| NELECT: | 506.0000 |
| ENCUT: | 550.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.5000 |
| LDAUL: | |
| LDAUU: | |
| LDAUJ: |
ATOM INFO
Atomic coordinates [Å]
Images :
Cell parameters:
| a = 8.503012328903147 |
| b = 8.530417245916869 |
| c = 8.524068001523407 |
| α = 89.82 |
| β = 90.01 |
| γ = 90.12 |
Nuclei charge
| Fe | 14.000 |
| Co | 9.000 |
| Fe | 14.000 |
| Co | 9.000 |
| Mn | 13.000 |
| Co | 9.000 |
| Fe | 14.000 |
| Mn | 13.000 |
| Co | 9.000 |
| O | 6.000 |
