Title: | /Low_coverage/Configurational_space (321)_configuration_C2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19265 |
Program: | vasp 5.4.4 |
Author: | Morales-Vidal, Jordi |
Formula: | C3H6Au64NO2S |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 745.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1000 |