[Wien] character plot, crystallography related and min_lapw

[Lawal Mohammed]

Dear Prof. Laurence Marks,
Thank you so much for your reply.
I will check on the points that you mentioned and also try the MSR1a option. In the meantime I will be equally grateful if someone respond to my first question.
With kind regards.

Lawal 

 

    On Wednesday, October 10, 2018, 8:03:17 PM GMT+8, Laurence Marks <L-marks at northwestern.edu> wrote:  
 
 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 <mohammedlawal08 at 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 theMg(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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