GENERAL INFO
| Title: | /Cu/100/HSO4/lsolvf lsolvf |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113734 |
| Program: | vasp 5.3.3 |
| Author: | Panja, Suraj |
| Formula: | HCu36O4S |
| Calculation type: | Single point |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 427.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.1500 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Cu | 2.740 | 1.562 |
| O | 0.700 | 1.342 |
| S | 5.570 | 1.683 |
| H | 0.140 | 1.001 |
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 3 | 3 | 1 |
| 0 | 0 | 0 |
