GENERAL INFO
| Title: | pt3o0_unsupported_PW91 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248580 |
| Program: | vasp 5.4.1 |
| Author: | Bruix, Albert |
| Formula: | Pt3 |
| Calculation type: | Geometry optimization |
| Functional: | PW91+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 30.0000 |
| ENCUT: | 287.00 |
| EDIFF: | 0.1E-03 |
| EDIFFG: | -.1E+00 |
| POTIM: | 0.3000 |
| LDAUL: | -1 |
| LDAUU: | 0.000 |
| LDAUJ: | 0.000 |
