[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

of the nonequivalent position, will it really matter in the SCF cycle for the calculation of ENE? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100130/9c62afe6/attachment.htm

[Wien] Problems of HCP Tb!!! (the second time)

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[Wien] Problems of HCP Tb!!! (the second time)

The reason I use *kpoints = 1000* is because I refered to S. Cottenier's book ---Density Functional Theory and the Family of (L)APW-methods: a step-by-step introduction, it uses kpoints = 912 for hcp-Cd That is in the irreducible part of the Brillouin zone (= number of lines in

[Wien] Fwd: MPI segmentation fault

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[Wien] Fwd: MPI segmentation fault

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