|
[求助]
如何解决NiCo2O4同一原子位置,Ni和Co各0.5,vasp计算无法区别的问题
如何解决NiCo2O4同一原子位置,Ni和Co各0.5,vasp计算无法区别的问题
Title Co2 Ni1 O4
Lattice type F
Space group name F d -3 m
Space group number 227
Setting number 2
Lattice parameters
a b c alpha beta gamma
8.11400 8.11400 8.11400 90.0000 90.0000 90.0000
Unit-cell volume = 534.201449 Å^3
Structure parameters
x y z Occ. B Site Sym.
1 Co Co1 0.12500 0.12500 0.12500 1.000 1.620 8a -43m
2 Co Co2 0.50000 0.50000 0.50000 0.500 1.000 16d .-3m
3 Ni Ni1 0.50000 0.50000 0.50000 0.500 1.000 16d .-3m
4 O O1 0.25700 0.25700 0.25700 1.000 1.990 32e .3m
====================================================================================
Number of polygons and unique vertices on isosurface = 0 (0)
137 atoms, 218 bonds, 39 polyhedra; CPU time = 7 ms
Atom: 1 Co1 Co 0.87500 0.87500 0.87500 ( 1, 1, 1)+ -x, -y, -z
(x,y,z): 7.09975 7.09975 7.09975
Occ. = 1.000 B = 1.62000 8a -43m |
|