Re: [Wien] LSDA+U+SOC energy problem

] LSDA+U+SOC energy problem Dear WIEN2k users，   After I did  a signle calculation of LSDA+U+SOC. In the output file, where can i find energy about soc part. Thanks for your kind attention, best of all. -- Yours sincerely, Ke Yang  Department of Physics, Fudan University Handan Road 220

[Wien] LSDA+U+SOC energy problem

Dear WIEN2k users， After I did a signle calculation of LSDA+U+SOC. In the output file, where can i find energy about soc part. Thanks for your kind attention, best of all. -- Yours sincerely, Ke Yang Department of Physics, Fudan University Handan Road 220, Shanghai 200433, China Ema

[Wien] LSDA+U+SOC

Dear Blaha and others, I'm doing a t2g2 system. I have a problem that the total energy at the xy1xz1 is bigger than the xz1yz1 about 40 meV in LSDA+U. But the energy is now about 20meV when I plus SOC in this system at xy1xz1 and the orbital moment about 1 uB is observed and there are no orbital

Re: [Wien] LSDA+U+SO orbital moment and spin moment

My first guess would be that the local coordinate systems at the sites in question do not coincide with the crystalografic coordinate system. The orbitals and moments are handled in local coordinates while you orient the magnetization along some direction in the crystalografic basis. Your case.

[Wien] LSDA+U+SO orbital moment and spin moment

Hello, everyone. I use wien2k with LSDA+U+SO method to calculate the AFM. And set the direction of magnetization in (1,0,0). However, I found that spin moment and orbital moment not only had x component but also had y component. At sometime, the y component was larger than x direction. My questi

[Wien] LSDA+U

LDA+U depend on the occupation of the different d orbitals. If you start with some particular, but arbitrary occupation (this isd what you might do, when starting from scratch and not from a converged GGA calculation), it may happen that you are trapped in a LOCAL minimum. (This could happen anywa

[Wien] LSDA+U

Hi, what is the purpose of first doing a LSDA calculation before turning on U? Is it related to double counting? -- next part -- An HTML attachment was scrubbed... URL:

[Wien] LSDA+U

> > Hi, in the userguide, it says that "if LDA+U is used in an unrestricted, > general way, it introduces an orbital field in the calculation". And it also > recommends turning on spin-orbital interaction first and then slowly turn on > LDA+U. > > What does "an unrestricted, general way" mea

[Wien] LSDA+U

Hi, in the userguide, it says that "if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation". And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. What does "an unrestricted, general way" mean? What is the gener

[Wien] LSDA+U calculation

Dear Dr. Uday, The article by Madsen and Novak "Calculating the effective U in APW methods. NiO" might help you. All the best, R.K.Thapa Mizoram University On Fri, Aug 27, 2010 at 9:47 PM, wrote: > Dear WIEN2K user, > > How one can find out the values of on-site Coulomb repulsion(Hub

[Wien] LSDA+U calculation

Dear WIEN2K user, How one can find out the values of on-site Coulomb repulsion(Hubbard U )and atomic-orbital intra-exchange energy J (Hund?s parameter) for an atom in a compound using LSDA+U calculation? Is there any systematic process?Please suggest me. Regards, Uday Paramanik Dept. of Physics

[Wien] LSDA+U

Dear WIEN2K user, I am doing LSDA+U calculation of the compound EuFe2As2. How one can decide the values of on-site Coulomb repulsion(Hubbard U )and atomic-orbital intra-exchange energy J (Hund?s parameter) for the atoms 'Eu' and 'Fe' in this particular compound? Regards, Uday Dept of Physics. Ind