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
Thank you Dr. Marks for the comments. Case.struct file is attached.
1) With a largish unit cell like this you only need 1 k-point for optimization
Noted. i will repeat calc. with 1 k-point for optimization.
2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the
CIF file, which I
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
Lapw2 error file generated with message "Error in Lapw2" only. Other
*.error file (~lapw1_x.error) created empty. Case.dayfile is attached which
shows last job id issued for 16 cores. You are right, Dr. Lyudmila.
Warnings are present in case.dayfile related to inaccurate EF (appeared 16
times in
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