Title: | bulk_r_PTI |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8702 |
Program: | vasp 5.4.4 |
Author: | Fako, Edvin |
Formula: | C36H18N54 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 432.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-02 |
POTIM: | 0.3000 |