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

2019-06-13 Thread tran
Hi, The SOC contribution to the total energy is included in the sum of the orbital energies. It is not calculated and printed separately. FT On Thursday 2019-06-13 05:07, 杨柯 wrote: Date: Thu, 13 Jun 2019 05:07:30 From: 杨柯 Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien

[Wien] LSDA+U+SOC energy problem

2019-06-12 Thread 杨柯
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

[Wien] LSDA+U+SOC

2019-05-19 Thread 杨柯
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

[Wien] ?????? lsda

2016-04-21 Thread ding
hem.tuwien.ac.at>; : Re: [Wien] lsda In general, to do this calculation you need to find another code. If you are an expert in using Wien2k there is a method that might work, although I doubt that it will converge. You would need to do something like write a fortran (or C, o

Re: [Wien] lsda

2016-04-21 Thread Laurence Marks
In general, to do this calculation you need to find another code. If you are an expert in using Wien2k there is a method that might work, although I doubt that it will converge. You would need to do something like write a fortran (or C, or C++) routine that will average the density within the RMT

[Wien] lsda

2016-04-21 Thread ding
Dear WIEN2K users, I want to force everything but only one atom d states to be non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I want to keep only one Fe atom to be spinpolarized, while the other to be non-spinpolarized. Would anyone tell me how to carry out this

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

2013-11-27 Thread pieper
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

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

2013-11-26 Thread njudyp
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

[Wien] LSDA+U

2011-11-19 Thread Peter Blaha
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

[Wien] LSDA+U

2011-11-18 Thread Yundi Quan
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: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2018/e7ed1aba/attachment.htm

[Wien] LSDA+U

2011-10-17 Thread quanyundi
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? The

[Wien] LSDA+U

2011-10-16 Thread Yundi Quan
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 general

[Wien] LSDA+U calculation

2010-08-28 Thread Ramkumar Thapa
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, puday at iitk.ac.in wrote: Dear WIEN2K user, How one can find out the values of on-site

[Wien] LSDA+U calculation

2010-08-27 Thread pu...@iitk.ac.in
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