Title: | /isolated_species/znse/znse_(200)_surface znse_(200)_surface |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215689 |
Program: | vasp 5.4.1 |
Author: | Ciotti, Anna: Sahm, Constantin: Badiani, Vivek: Sokołowski, Kamil: Neri, Gaia: Cowan, Alexander: Reisner, Erwin |
Formula: | Se8Zn8 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 144.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | 0.1E-03 |
POTIM: | 0.0200 |
Scheme - Gamma
5 | 5 | 1 |
0 | 0 | 0 |