Title: | 0_K+ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/373638 |
Program: | vasp 5.4.4 |
Author: | Cai, Wenwei |
Formula: | H60Ni24O94P16 |
Calculation type: | Ab-Initio Molecular Dynamics |
Functional: | N/A |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 292.4 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 944.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-03 |
EDIFFG: | 0.1E-02 |
POTIM: | 1.0000 |