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MLWF obtained from OpenMX Date: 2015/01/21 21:43 Name: Guodong Yu   <vasp_graphene@sina.cn> Hello every: Recently, I am trying to obtain the maximally localized Wannier function(MLWF) using OpenMX. The thing I want to konw is whether these MLWFs are orthogonal to each other. Thanks in advance! Guodong Yu

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Re: MLWF obtained from OpenMX ( No.1 ) Date: 2015/01/21 21:51 Name: T. Ozaki Hi, Yes, they are orthogonal. Regards, TO Re: MLWF obtained from OpenMX ( No.2 ) Date: 2015/01/21 22:32 Name: Guodong Yu  <vasp_graphene@sina.cn> Thank you Prof. Ozaki. One more thing is whether OpenMX can construct the spinor MLWF(such as the Hamiltonian including SOC, and it is very important for the topological insulator). In the paper PRB 79, 235118(2009), the cluster and the spin-polarized system are under the consideration. But I don't find the clue of the spinor MLWF. I think it shouldn't be a problem, say PRB 90 165412(2014). But how to set up the input file for the OpenMX to get the spinor MLWF when dealing with topological insulators? Re: MLWF obtained from OpenMX ( No.3 ) Date: 2015/01/22 22:00 Name: T. Ozaki Hi, All you need to get spinor MLWFs is to perform your calculation by NC-DFT w/wo spin-orbit coulpling and generate WFs. Examples can be found at http://www.openmx-square.org/openmx_man3.7/node113.html Also, many papers using the functionality of OpenMX have been already published, such as H. Weng, X. Dai, and Z. Fang, Phys. Rev. X 4, 011002 (2014). H.-S. Kim, J. Im, M.J. Han, and H. Jin, Nature Commun. 5, 3988 (2014). Regards, TO Re: MLWF obtained from OpenMX ( No.4 ) Date: 2015/01/22 11:10 Name: Guodong Yu  <vasp_graphene@sina.cn> Many thanks Prof. I am so careless and should have checked the examples carefully given in the code before. I will read the two papers you show me. Thanks again!

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