[Wien] La f-local orbital energy effects on spin polarized calculation

2010-04-08 Thread omar de la peña seaman
Dear Prof. Blaha, Thanks for you response, I guess I misinterpreted the info at the UG (LAPW1 section, Input subsection, almost at the end of that subsection where it is explained the Line 4), you are totally correct, it is only needed when I'm interested at unoccupied states. However, including

[Wien] La f-local orbital energy effects on spin polarized calculation

2010-04-08 Thread Peter Blaha
I guess I misinterpreted the info at the UG (LAPW1 section, Input subsection, almost at the end of that subsection where it is explained the Line 4), you are totally correct, it is only needed when I'm interested at unoccupied states. However, including a proper LO (l-line twice) at the La-4f

[Wien] La f-local orbital energy effects on spin polarized calculation

2010-04-07 Thread Peter Blaha
I'm not sure where it is documented that you should put a La-4f local orbital at high energy, at least I do not agree for general purpose (only for specific tasks where you need unoccupied states). In any case, your input does NOT put a local orbital, but expands the La-f states as APWs with a