Title: | /ini_data_source/Cu/bulk_MD 500K_hcp1_333 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/282276 |
Program: | vasp 5.4.4 |
Author: | Lian, Zan |
Formula: | Cu108 |
Calculation type: | Ab-Initio Molecular Dynamics |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 500.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 1188.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | 0.1E-04 |
POTIM: | 3.0000 |
Scheme - Gamma
5 | 5 | 1 |
0.0 | 0.0 | 0.0 |