Concerning 2), I believe hexagonal is always the primitive cell, with the caveat of rhombohedral cells.
Concerning 3), it is hard (impossible) to answer without more information. It could be any of: a) too large RMTs, b) not enough iterations to converge the forces, c) inappropriate convergence parameters, d) some other incorrect parameters. Note: normally MSR1a using run**_lapw -min is better than min_lapw. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Oct 10, 2018, 6:46 AM Lawal Mohammed <mohammedlawa...@yahoo.com> wrote: > Dear Developers and Users, > > I need help on these three problems. > > 1) I tried to plot band character by editing case.insp as explained in the > user guide, but band character for the selected orbital is not showing. I > run a TiC example as test-case and it works fine, what could have been the > problem? > > 2) I run Mg(OH)2 exercise (as contained in the workshop documents) for the > optimization of positions. I noticed that the primitive cell and the > conventional cell of the Mg(OH)2 is the same when viewed using xcrysden, > is this always the case H lattice or there are some exceptions? > > 3) Please is this command *min_lapw -i 150 -p* *-NI *correct? I tried it > for non spin polarized case, but the scf terminated at 40 circles with > forces not converged. I already have previous scf converged for volume > optimization. > > Thanks for your time, looking forward for help. > > With kind regards. > > > *Lawal * >
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