Title: | /AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32152 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | CH138Au108Nd2O74 |
Calculation type: | Ab-Initio Molecular Dynamics |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 288.9 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1796.0000 |
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 |