Dear All,
I computed charge densities for two different spin states. There are two
ways:
1) use experimental crystal structure without relaxation. The atomic
positions are exactly the same in two states.
2) relax with fixed crystal dimensions (a, b, c). In this case, the relaxed
atomic positions are very close (difference <0.01\AA), but not the same for
two spin states.
The charge density difference for these two ways are different. I am just
curious which way will be correct to obtain the charge density difference
for two spin states?
--
Best Regards.
Peng
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