Title: | /Ref_Structures H2O_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196840 |
Program: | vasp 5.4.1 |
Author: | Brennan, Kevin |
Formula: | H2O |
Calculation type: | Frequencies |
Functional: | N/A |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 2 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 8.0000 |
ENCUT: | 700.00 |
EDIFF: | 0.1E-04 |
POTIM: | 0.0200 |
Scheme - Gamma
1 | 1 | 1 |
0 | 0 | 0 |