GENERAL INFO
| Title: | /RuO2_model/Ov_deplete/vac_5/new_mannul/vac6_2/vac7/vac7_6/vac8/vac8_3/h2o_liquid/then_aimd_constraint_potim_1/part07/model model |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100680 |
| Program: | vasp 5.4.4 |
| Author: | Li, Lulu |
| Formula: | H64O104Ru40 |
| Calculation type: | Ab-Initio Molecular Dynamics |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 260.2 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 1008.0000 |
| ENCUT: | 500.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | 0.1E-04 |
| POTIM: | 1.0000 |
