Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-29 Thread pieper
My (and probably Xavier's) concern with Regaard's question was something else. I have no problem whatsoever with you finding an approximation for Pt using wave functions. After all, your ground state model has zero static local moments, as has the Pt you want to model. ;-) However, the

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-28 Thread E.A.Moore
There is some confusion here about types of paramagnetism. If the spin-polarised and non-spin polarised results are the same, it merely means that the spin up and spin down bands are at equal energies. Pt has no unpaired spins so no magnetic moment. It could from the calculation be

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-27 Thread Fecher, Gerhard
I hope you agree that Pt is paramagnetic I did two calculations for Pt, one was spin polarized the other not. The results are identical, no resulting magnetic moment (indeed, I started with one in the spin polarized case), did I play a trick or did Wien2k play a trick ? but may be Wien2k can not

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-27 Thread Abderrahmane Reggad
Thank you All for your contributions to enrich the subject . >From the beginning, I was convinced with the statement of prof Blaha, But when you find in literature some work where they simulate the paramagnetic state by the non-spin-polarized calculation this causes a troube. On this base, I

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-27 Thread Xavier Rocquefelte
Just to add one more point to this funny discussion, the term "paramagnetic" is sometimes used in the DFT litterature in an improper way. It could clearly lead to misunderstanding for researchers who do not know so much on how magnetic properties could evolve with temperature and applied

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-27 Thread Fecher, Gerhard
How do you distinguish a diamagnetic, a paramagnetic, a ferromagnetic, and an antiferromagnetic state. Think ! This will answer your question, hopefully. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-27 Thread E.A.Moore
In the paramagnetic state, as Prof. Blaha says, the atoms still have magnetic moments but they are randomly oriented. This arises when the thermal energy is sufficient to overcome the spin-spin coupling. I would expect a calculation on Gd at 0K to give you a ferromagnetic state with very small

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-26 Thread pieper
My two cents concerning this problem: What moments do you consider to be zero, Reggad? With Ni being a METAL I would claim that the electron spin moment is the one to inspect. Certainely you (or the authors you read) do not propose to set the electron spin to zero? Remember that DFT

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-26 Thread Abderrahmane Reggad
Thank you Prof Blaha for your quick answer. The Ni atom is 3d transition metal . But my question is about the simulation of the paramagnetic state. There are many people that considere that the paramagnetic state is the non-spin polarierd one and the magnetic moment is zero, but you say no and

Re: [Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-26 Thread Peter Blaha
You quote mo WRONGLY and INCOMPLETE. I made this statement in connection with 4f systems and I don't think Ni has 4f electrons. Am 26.11.2016 um 18:51 schrieb Abderrahmane Reggad: Dear Wien2k and Prof Blaha According to Prof Blaha

[Wien] Discrepancy in the simulation of the paramagnetic state

2016-11-26 Thread Abderrahmane Reggad
Dear Wien2k and Prof Blaha According to Prof Blaha ( https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01133.html ) , in the paramagnetic state, the local magnetic moments still exists bur oriented in arbitrary directions. And according to this approach , there are infinite