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
メンテ
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
メンテ
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
メンテ
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
メンテ
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
メンテ

Page: [1]

Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie