Looking at your structure, you have four oxygens (O 17 to O21) which are
not really bonded to anything. For instance, the closest atoms to O17 are
K4 at 2.87 Angers and O4 at 2.84 Angers. The BVS [1] for these atoms are
too small, 0.2-0.4. I strongly suspect that these are really water
molecules
You provide everything except the most relevant file -- case.struct
Comments:
1) With a largish unit cell like this you only need 1 k-point for
optimization
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF
file, which I suspect contained partial occupancies.
3) It appears
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