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Changing of kpath and re-calculating.
Date: 2020/04/24 14:55
Name: Victor   <victorshevelev@yandex.ru>

Dear collegues. I have a question about the calculation of another band kpath. Is there any possibility to use already calculated density for another band structure calculation with different path? It is a bit long to wait re-calculation of the same structure. In FPLO already calculated density is used for any further calculations, so i am interested, does the OpenMX have such feature or not. Thank you.
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Re: Changing of kpath and re-calculating. ( No.1 )
Date: 2020/04/24 14:44
Name: Victor  <victorshevelev@yandex.ru>

Some difficult to understand how the weights can be vizualized. In manual we have next:

gnuplot> p "sic_primitive.BANDDAT1","sic_primitive.unfold_totup" u 1:2:($3*0.02) w circle

gnuplot> p "sic_primitive.BANDDAT1","sic_primitive.unfold_orbup" u 1:2:(($3+$4+$5+$6)*0.05) w circle,
"sic_primitive.unfold_orbup" u 1:2:($7*0.05) w circle

What does it mean? What are $3, 1:2:, u w circle, 0.02 and 0.05? I didnt find anything about these flags and strongly confused. Help please.
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Re: Changing of kpath and re-calculating. ( No.2 )
Date: 2020/04/25 00:51
Name: Naoya Yamaguchi

Dear Victor,

>Is there any possibility to use already calculated density for another band structure calculation with different path? It is a bit long to wait re-calculation of the same structure. In FPLO already calculated density is used for any further calculations, so i am interested, does the OpenMX have such feature or not.

In the restart, a conventional way is to set "scf.maxIter 1", and in this case, OpenMX can move to the calculation along k-paths without the iterative calculation. In another way, only in the case of "scf.SpinPolarization NC", you can use "kSpin" to calculate the band dispersion along k-paths from an scfout file as follows:
http://www.openmx-square.org/openmx_man3.9/node178.html
You can find how to use "kSpin" in http://www.openmx-square.org/openmx_man3.9/node175.html


>What does it mean? What are $3, 1:2:, u w circle, 0.02 and 0.05? I didnt find anything about these flags and strongly confused. Help please.
These are commands of gnuplot. You can learn how to use gnuplot by searching "gnuplot tutorial for beginners" in Google Search, for example. I think that trying some tutorial is the fastest way.

Regards,
Naoya Yamaguchi
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Re: Changing of kpath and re-calculating. ( No.3 )
Date: 2020/04/25 02:33
Name: Victor  <victorshevelev@yandex.ru>

Thank you for comment, i will try it!
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