| Title: | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32165 |
| Program: | vasp 5.4.4 |
| Author: | Dattila, Federico |
| Formula: | H138Au108Nd2O72 |
| Calculation type: | Ab-Initio Molecular Dynamics |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 302.3 K |
| Pressure: | N/A N/A |
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 1780.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | 0.1E-04 |
| POTIM: | 1.0000 |
| LDAUL: | -1 -1 -1 3 |
| LDAUU: | 0.0 0.0 0.0 6.76 |
| LDAUJ: | 0.0 0.0 0.0 0.76 |
| a = 15.265012516 |
| b = 15.265012516049008 |
| c = 30.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 60.0 |
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | u | v | w | |||
| x | y | z | Basis |
|---|