[Wien] Reg: How to change the Oxidation state of an element in a compound

Dear Users, I am working on CaCdGe compound. I want to do the calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from Wien2k. thanks, -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220. ___ Wien mailing

Re: [Wien] optics program for DFT+eece calculation

You should be able to use optics with -eece However, the way you do spin-polarizd optics is wrong. Before using kram, you need to add the spins. (addjoint-updn), see optics section of UG. On 07/15/2018 07:56 AM, Aaron Jung wrote: Dear users and developers, Hi~ I am trying to calculate