Dear Professor Marks,
Thanks for your response. Indeed, yes, I have an orthorhombic structure of
Ni-B which is non-magnet, and to see how the orthorhombic structure would
affect on the magnetization of Ni, I replaced the B atoms by Ni, so that, I
have an artificial orthorhombic structure of pure
If the atoms are supposed to be the same by symmetry, if you have
setup the calculation right they are the same as Wien2k exploits
symmetry. If, however, you are calculating in some lower symmetry for
some reason (e.g. imprecise atomic positions, not accepting the
structure changes Wien2k finds)
Dear all,
I have calculated the magnetization by normal spin-polarized DFT for the
structure of my interest in which some atoms are supposed to be identical
based on symmetry and coordination number, so that one expects to get a
fully identical magnetization for those atoms as well via DFT, am I
Dear Wien2k Users,
Is there any way to plot DOS and Band structure side by side ? Wien2k
generates DOS and Band structure separately.
Sincerely,
Subrata Jana
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