Re: [Wien] error using SUM in case.int

thank you for you replt, i used cgrace, it worked On Sat, Dec 16, 2017 at 7:27 PM, Gavin Abo wrote: > After running "x tetra", did you run "dosplot2_lapw -i" (see section > 5.10.5 dosplot2_lapw [1]) or "Cgrace_dos_lapw" (see section 5.10.6 > Cgrace_lapw, Cgrace_conf_lapw

Re: [Wien] error using SUM in case.int

After running "x tetra", did you run "dosplot2_lapw -i" (see section 5.10.5 dosplot2_lapw [1]) or "Cgrace_dos_lapw" (see section 5.10.6 Cgrace_lapw, Cgrace_conf_lapw and Cgrace_dos_lapw [1]) in a terminal while in the case directory? On the other hand, there is no mention of SUM-DOS option

Re: [Wien] BAND-PLOT BUG

Dear Peter Blaha： Now I know what happens in my calculations. Yeah, as you mentioned, the main error in my calculations are I gave a wrong dmatup (dn) file when using orb in lapw2 with -qtl switch and the extra orb step write a wrong density matrices. Thanks very much ! >

Re: [Wien] BAND-PLOT BUG

After you have done a scf calculation (or use restore_lapw XXX) you should in general NEVER again run x lapw0 (why would you create a new potential ??? x orb -up/dn (why would you create new vorbup/dn files ?? For a band structure just do: x lapw1 -p -band -up (dn) -orb x lapw2 -p -band