GENERAL INFO
| Title: | AIMD_on_2Pd-CeO2_in_an_0_3V_Å_electric_field |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/313014 |
| Program: | vasp 6.3.0 |
| Author: | Wu, Tiantian |
| Formula: | Ce17O36Pd2 |
| Calculation type: | Single point |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| Multiplicity : | 0.0000 |
| NELECT: | 440.0000 |
| EDIFF: | |
| POTIM: | 0.1000 |
| LDAUL: | -1 3 -1 |
| LDAUU: | 0.000 4.500 0.000 |
| LDAUJ: | 0.000 0.000 0.000 |
