Title: | 3a_Cl_fcO_ethyl_chloride_Hstrip_Initial |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192870 |
Program: | vasp 5.3.5 |
Author: | Scharfe, Matthias |
Formula: | C2H17ClFe27O108P27 |
Calculation type: | Geometry optimization |
Functional: | PBE+U |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1031.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.1E-01 |
POTIM: | 0.1000 |
LDAUL: | 2 -1 -1 -1 -1 -1 |
LDAUU: | 5.3 0.0 0.0 0.0 0.0 0.0 |
LDAUJ: | 1.0 0.0 0.0 0.0 0.0 0.0 |