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Spin texture in OpenMX
Date: 2018/01/22 09:06
Name: Samuel Dechamps   <>

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
-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
-*.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
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Re: Spin texture in OpenMX ( No.1 )
Date: 2018/01/22 15:57
Name: Yung-Ting Lee  <>

Dear Dechamps,

(1) This webpage might provide some commands that you need :

(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  <>

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.

S. Dechamps
Re: Spin texture in OpenMX ( No.3 )
Date: 2018/01/23 15:07
Name: Eike F. Schwier  <>

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.

Re: Spin texture in OpenMX ( No.4 )
Date: 2018/01/24 23:22
Name: Samuel Dechamps  <>

Dear Eike,

I managed to get the spin texture for a pair of (k,E) by applying Pauli matrices to the corresponding *.homo.* files.


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