Top Page > Browsing

Spin texture in OpenMX Date: 2018/01/22 09:06 Name: Samuel Dechamps   <samuel.dechamps@uclouvain.be> Dear OpenMX developers and users, I was wondering if it was possible in OpenMX to analyze the spin texture of a given material. By spin texture, I mean to get for a given non-collinear calculation the spin vector associated to : -a certain energy and k vector or -a certain band index and r vector After looking for such a specific feature, I didn't find anything as : -*homo*_*_*_r.cube do give the WF for a certain energy and k vector, but no information on the associated spin vector is given and -*.nco.xsf, *nc.xsf and *ncden.xsf do give the spin vector for a certain r vector, but average on every band indexes. Thank you in advance for your help, Best regards, S. Dechamps

Page: [1]

Re: Spin texture in OpenMX ( No.1 ) Date: 2018/01/22 15:57 Name: Yung-Ting Lee  <ytlee@issp.u-tokyo.ac.jp> Dear Dechamps, (1) This webpage might provide some commands that you need : http://www.openmx-square.org/openmx_man3.7/node22.html (2) " MO.fileout ON " is needed for generating *.cube of HOMO and LUMO. (3) " scf.SpinPolarization NC " and " level.of.fileout 1 " or " 2 " are required to generate *.nco.xsf, *.nc.xsf, and *.ncsden.xsf in the end of calculations. And, you can restart the calculations with these commands in the input files (*.dat) to generate *.cube and *.xsf files. Best regards, Yung-Ting Lee Re: Spin texture in OpenMX ( No.2 ) Date: 2018/01/22 21:15 Name: Samuel Dechamps  <samuel.dechamps@uclouvain.be> Dear Yung-Ting Lee, Thank you for your answers, but as I was explaining, these files DO NOT help me for analyzing the spin textures. Best, S. Dechamps Re: Spin texture in OpenMX ( No.3 ) Date: 2018/01/23 15:07 Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp> Dear Samuel, I think the basic information for what you need can be found in the previous thread about LCAO coefficients. I never finished to write a code to perform the necessary transformation since the unfolding method brought me all I needed in the end. http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1891 best, Eike Re: Spin texture in OpenMX ( No.4 ) Date: 2018/01/24 23:22 Name: Samuel Dechamps  <samuel.dechamps@uclouvain.be> Dear Eike, I managed to get the spin texture for a pair of (k,E) by applying Pauli matrices to the corresponding *.homo.* files. Best, Samuel

Page: [1]