GENERAL INFO
| Title: | /Ab-inito-molecular-dynamics/In(OH)3-m-ZrO2/In(OH)3-m-ZrO2-CH3O In(OH)₃-m-ZrO₂-CH₃O-part4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110023 |
| Program: | vasp 5.4.4 |
| Author: | Ritopecki, Milica |
| Formula: | CH7InO131Zr64 |
| Calculation type: | Ab-Initio Molecular Dynamics |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 525.8 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 1578.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.2E-01 |
| POTIM: | 1.0000 |
