Re: [Wien] Is there an effect of SO on the ground state

2016-11-01 Thread pieper
In the way of a comment I only can repeat what has been explained several times in this mailing list: Take care to calculate all energies you want to compare with exactly the same parameters: same structural unit cell, same number of k-vectors, same Rkmax etc. and be careful to check that

Re: [Wien] Is there an effect of SO on the ground state

2016-10-31 Thread Abderrahmane Reggad
Thank you Dr Pieper for the detailed and fruitful information. For my compound with the hexagonal structure, I know beforehand the magnetic ground structure which is still hexagonal with magnetic order AF1, but for the 2 other magnetic structures for AF2 and AF3 , they become orthorhombic. Since

Re: [Wien] Is there an effect of SO on the ground state

2016-10-31 Thread pieper
Of course inclusion of SO interactions may lead to another magnetic ground state. For example, at least in principle it certainely will do so if the symmetry of your Hamiltonian including SO breaks some symmetry of the ground state you found without SO. So you might want to look wether or not

Re: [Wien] Is there an effect of SO on the ground state

2016-10-30 Thread Abderrahmane Reggad
Thanks Dr pieper for the rich information within your answer. Perhaps I didn't formulated my question well . I am not interesting exactly to the ground state energy , but to the magnetic ground state. As I mentionned before , I want to determine the magnetic ground state from 5 configurations:

Re: [Wien] Is there an effect of SO on the ground state

2016-10-30 Thread pieper
My 2 cents to this: Not a particularly meaningful question. The only meaningful thing about energies, as in eigenvalues of the Hamiltonian, is their DIFFERENCE. The evolution with time of the state of an isokated quantum system (Schrödinger picture) is completely governed by the differences

Re: [Wien] Is there an effect of SO on the ground state

2016-10-29 Thread Abderrahmane Reggad
Hello again I am waiting for an answer to my question . My question is about the effect of the inclusion of the Spin-Orbit Coupling on the ground state energy. I want to know if the SO affect the ground state energy also or It only causes the splitting of the degenerate state energies. Any