[Wien] How does the flag -all in "x lapw2" work?

Dear Peter Blaha, Thank you for the quick replay, but my second question is still open, namely, unoccupied states take part in the electron density. For example, in the case of bcc W the total charge incide the unit cell is about 6 (in case.scf2) for lapw2 -all -1.0, the Fermi energy is 0.9989.

[Wien] How does the flag -all in "x lapw2" work?

It means that when you integrate the charge of all states in an energy range from -1.0 to 0.9989the integral is 6, while from -1.0 to 1.5 it is 11.3 electrons. Oleg Artamonov schrieb: > Dear Peter Blaha, > > Thank you for the quick replay, but my second question is still open, > nam

[Wien] QTL-B WARNING

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[Wien] band structure of GGA+SO calculation

Dear WIEN2k users, I am plotting band structure for GGA+SO calculation on a spinel compound. Although there is finite orbital moment on each atom, there is no signature of band splitting. The band structure looks exactly similar to that of only GGA calculation. I have carried out all the steps men

[Wien] [Wien2k Users] [Wien2k] Clarification on spin orbitcoupling

Dear Dr.Blaha, Thanks for your suggestions. My question on zirconium was totally independent of my first question on spin-orbit coupling. Probably, I did not make it clear in my mail. I am sorry for that. Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien