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