[Wien] Stoner Parameter from calculation done by wien2k

2011-07-09 Thread Gerhard Fecher
Depends what you mean with find? (1) No:You will not find the Stoner parameter in one of the output files. (2) YES: You may write some own subroutine to calculate the Stoner parameter from a Wien calculation. Some methods to calculate it are given in the textbook: J. K?bler, Theory of

[Wien] Stoner Parameter from calculation done by wien2k

2011-07-09 Thread shamik chakrabarti
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[Wien] Supercell calculation

2011-07-09 Thread Stefaan Cottenier
Probably nn has suggested you an alternative case.struct? Accept that one, and try again. Or even better: after having inserted the impurity, run sgroup (x sgroup) and if there are no errors accept the proposed case.struct_sgroup. In case you keep having errors: did you adapt the multiplicity

[Wien] Supercell calculation

2011-07-09 Thread Stefaan Cottenier
If I accept the new case.struct_sgroup the new space group will be different than the original structure. Will that give the correct answer? Yes -- because introducing an impurity *does* lower the symmetry. Stefaan

[Wien] case.klist_band

2011-07-09 Thread Chinedu Ekuma
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[Wien] case.klist_band

2011-07-09 Thread Chinedu Ekuma
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