[Wien] afm calcualtions

2008-10-17 Thread zhch...@163.com
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[Wien] changing occupancy of an orbital

2008-10-17 Thread Islam, Md
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[Wien] afm calcualtions

2008-10-17 Thread Peter Blaha
If the supergroup is the same, you cannot use runafm. Your structure has 2 Cu atoms on different crystallographic sites. The moments on these two sites can be parallel (ferromagnetism) or antiparallel (this is what you call AFM, but in general it is more like ferrimagnetic, because there is NO

[Wien] afm calcualtions

2008-10-17 Thread Florent Boucher
Dear Peter, may I suggest that by default, the inst file that is created has not magnetic moment for the atoms. I know it takes time to change the generation of the inst file but it can be convenient. If you are not familiar with SP calculations and just define the magnetic moment on metal atoms,

[Wien] A factor in Wavefunction

2008-10-17 Thread fatemeh.mirjani
Dear Prof.Blaha ; I want to know one point about A,B,C coefficients which are printed in case.almblm . Have been these coefficients multiplied in a special factor ? I guess that maybe they have been multiplied in a phasefactor that does not matter for the calculation of the charge but which