GENERAL INFO
| Title: | /L-cys_adsorption/High_coverage (520)-L-cys |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42502 |
| Program: | vasp 5.4.4 |
| Author: | Morales-Vidal, Jordi |
| Formula: | C6H14Au50N2O4S2 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 1 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 634.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1000 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
| a = 8.202599525 |
| b = 11.231900215311603 |
| c = 24.139099121 |
| α = 90.0 |
| β = 90.0 |
| γ = 79.48 |
Nuclei charge
| Au | 11.000 |
| S | 6.000 |
| H | 1.000 |
| C | 4.000 |
| O | 6.000 |
| N | 5.000 |
| S | 6.000 |
| H | 1.000 |
| C | 4.000 |
| O | 6.000 |
| N | 5.000 |
Final geometry
Cell parameters:
| a = 8.202599525 |
| b = 11.231900215311603 |
| c = 24.139099121 |
| α = 90.0 |
| β = 90.0 |
| γ = 79.48 |
Nuclei charge
| Au | 11.000 |
| S | 6.000 |
| H | 1.000 |
| C | 4.000 |
| O | 6.000 |
| N | 5.000 |
| S | 6.000 |
| H | 1.000 |
| C | 4.000 |
| O | 6.000 |
| N | 5.000 |
