[Wien] Reg: Where to find spin moment for each orbital?

Peram sreenivasa reddy peramsreenivas at gmail.com
Tue Apr 8 05:42:39 CEST 2014


Dear Prof. Peter Blaha Sir,

Thank you very much for your replay.

These are the QTL lines corresponding to three atoms in my scf file.

:QTL001: 1.0641 2.9326 0.6710 0.0040 0.0000 0.0000 0.0000 0.3444
0.3267 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low

:QTL002: 1.1366 3.0525 0.4388 0.0051 0.0000 0.0000 0.0000 0.2116
0.2272 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low

:QTL003: 0.3786 3.4527 0.0474 0.0045 0.0000 0.0000 0.0000 0.0318
0.0156 0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low





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