[Wien] Calculation of properties by wien2k for other than zero K

Dear Peter Blaha Sir, Thank you very much for your reply. Yes that could be a possible solution. Sir I have another question. There is a option in min_lapw, we can create the case.inM file in such a way to get temperature dependent molecular dynamics by using Nose th

[Wien] Calculation of properties by wien2k for other than zero K

"nonmagnetic" is a sloppy term. ferromagnetic, disordered, paramagnetic or diamagnetic is much more precise. A "ferromagnetic" material usually does NOT loose its LOCAL magnetic moment above Tc, but the moments are no longer long range ordered, but get disordered. Thus in most cases even above

[Wien] Calculation of properties by wien2k for other than zero K

Dear wien2k users, I have a basic question regarding the calculations performed by wien2k. We consider a system which is ferromagnetic at its ground state but nonmagnetic at room temperature. We now take an experimental structure (at any temperature) and then geometrica