Re: [Wien] Fixed Moment with SOC

Thank you very much for the reply. I will go through your suggestions . On Tue, Mar 29, 2016 at 12:07 PM, Peter Blaha wrote: > Of course you can try this. It depends if your fsm-solution is a global or > at least a local minimum or not. (Plot the energetics of FSM

Re: [Wien] Fixed Moment with SOC

Of course you can try this. It depends if your fsm-solution is a global or at least a local minimum or not. (Plot the energetics of FSM calculations with different M. If you get two minima, you probably can do it. On 03/29/2016 08:25 AM, Paresh Chandra Rout wrote: My aim is to get a

Re: [Wien] Fixed Moment with SOC

My aim is to get a particular magnetic moment and its corresponding energy. Which can only be done by fixing the magnetic moment . After getting the desired magnetic moment and corresponding energy, my question is can I restart using SOC from the previous fixed moment calculation so that the

Re: [Wien] Fixed Moment with SOC

No, this is not implemented. Spin-orbit mixes spin-up and dn for a single eigenvalue and thus makes it much more difficult. On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote: Dear all, I have a small query. Can I do a fixed moment calculation with SOC in Wien2k 14.2 version ? Kind Regards