Title: | /2/B2 B2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194180 |
Program: | vasp 5.3.3 |
Author: | Korkus Hamal, Ester |
Formula: | H13Co4Fe4Ni4O26 |
Calculation type: | Geometry optimization |
Functional: | PBE+U |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.00 |
ISMEAR: | -5 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 277.0000 |
ENCUT: | 600.00 |
EDIFF: | 0.1E-03 |
EDIFFG: | -.5E-01 |
POTIM: | 0.1370 |
LDAUL: | -1 -1 2 2 2 |
LDAUU: | 0 0 5.5 3.3 3.3 |
LDAUJ: | 0 0 0 0 0 |
a = 5.876201865298772 |
b = 6.420385851827391 |
c = 26.75503506370524 |
α = 89.45 |
β = 89.73 |
γ = 77.38 |
5.876101239 | -0.031490436 | 0.013818220 |
1.436051304 | 6.257650693 | 0.030314073 |
0.063395269 | 0.118372004 | 26.754698099 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | x | y | z |
x | y | z | Basis |
---|