Title: | /CO-frequencies frq-Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60ML |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27808 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | C18Cu120O18 |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1500.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.0200 |
Scheme - Gamma
2 | 3 | 1 |
0 | 0 | 0 |