GENERAL INFO
| Title: | Mn_NO2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20665 |
| Program: | vasp 5.2.12 |
| Author: | Jover Modrego, Jesús |
| Formula: | |
| Calculation type: | Geometry optimization |
| 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: | F |
| IDIPOL: | 0 |
| Multiplicity : | 4.0000 |
| NELECT: | 480.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.0800 |
| LDAUL: | -1 -1 -1 -1 -1 -1 -1 -1 2 -1 -1 -1 |
| LDAUU: | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.5 0.0 0.0 0.0 |
| LDAUJ: | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 |
| LVDW: | T |
| VDW VERSION: | D 2 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| C | 1.750 | 1.452 |
| H | 0.140 | 1.001 |
| O | 0.700 | 1.342 |
| Zn | 10.800 | 1.562 |
| C | 1.750 | 1.452 |
| H | 0.140 | 1.001 |
| O | 0.700 | 1.342 |
| Zn | 10.800 | 1.562 |
| Mn | 10.800 | 1.562 |
| O | 0.700 | 1.342 |
| N | 1.230 | 1.397 |
| O | 0.700 | 1.342 |
