Re: [Wien] character plot, crystallography related and min_lapw

2018-10-11 Thread Lawal Mohammed
Dear Prof. Peter, Thanks a lot. I got it now. With kind regards Lawal On Thursday, October 11, 2018, 3:28:30 PM GMT+8, Peter Blaha wrote: > Thank you very much for your suggestion. Yes, I have tried different > size of heavier plotting but in vain. What I observed was, the program

Re: [Wien] character plot, crystallography related and min_lapw

2018-10-11 Thread Peter Blaha
Thank you very much for your suggestion. Yes, I have tried different size of heavier plotting but in vain. What I observed was, the program does not read/recognise my jtype input for my case, because on w2web only atom number and size are printed. However, I can plot the band structure without

Re: [Wien] character plot, crystallography related and min_lapw

2018-10-10 Thread Gavin Abo
Sorry, a mistake in the previous post, but info at link is correct.  In other words: Check in case.insp that "line switch" is set to 2 and try increasing the "size of heavier plotting" (much larger than the default value of 0.2 from SRC_templates and/or jsize in section "3.11.5 Bandstructure

Re: [Wien] character plot, crystallography related and min_lapw

2018-10-10 Thread Gavin Abo
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? The band character plot using the default "line switch" of

Re: [Wien] character plot, crystallography related and min_lapw

2018-10-10 Thread 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

Re: [Wien] character plot, crystallography related and min_lapw

2018-10-10 Thread Laurence Marks
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

[Wien] character plot, crystallography related and min_lapw

2018-10-10 Thread Lawal Mohammed
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?