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DFT+SOC --- bandgnu13 generates only BANDDAT1 file. Date: 2019/08/19 19:23 Name: Maedeh Dear Prof. Ozaki and OpenMX experts, I have calculated WTe2 (including the SOC). The calculation finishes normally. when I convert ".Band" file with "bandgnu13" to a gnuplot format, it generates only "BANDDAT1" file. I am sure that it should generate both "BANDDAT1" and "BANDDAT2" files. (I double-checked the same dat file on another server and it generates both files correctly). The problem exists for all SOC calculations (I mean other materials too). I also tried to generate the BANDDATs files with another "bandgnu13" (on another system) for the calculated ".Band" file, but the same problem. (to check if "bandgnu13" works properly on that system or not). I also re-installed the openmx. the installation finishes normally and other calculations get correct results. Have you ever seen the same problem? any suggestion will be appreciated. Thanks Best regards, Maedeh

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Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.1 ) Date: 2019/08/20 00:24 Name: Mitsuaki Kawamura  <mkawamura@issp.u-tokyo.ac.jp> Dear Maedeh It is natural. The Kohn-Sham eigenvalue does not have a spin index for noncolinear (SOI) case. You can see it from the spinor Kohn-Sham equation. Best regards, Mitsuaki Kawamura Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.2 ) Date: 2019/08/20 18:50 Name: Maedeh Dear Mitsuaki Kawamura, Thank you so much for your reply. How is it natural? Do you mean that the correct result should have only 1 "BANDDAT" file? let me explain a little more: I have two different installed openmx (different Settings of CC, FC, and LIB) on two different servers. The same dat file gives me 2 "BANDDAT" files on one server and 1 "BANDDAT" file on another. I want to say if it was related to "spin index", then the output files in both systems should be the same. or I have misunderstood something here. Best regards, Maedeh Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.3 ) Date: 2019/09/19 10:54 Name: Jhon W. Gonzalez Dear Maedeh, Your original message says: "The problem exists for all SOC calculations". When the spin-orbital coupling is included, the quantum numbers Lz and Sz are no longer conserved quantities. Therefore it makes no sense to talk about spin up/down. Best, Jhon Re: DFT+SOC --- bandgnu13 generates only BANDDAT1 file. ( No.4 ) Date: 2019/09/20 23:42 Name: Maedeh Dear Jhon Yes, you are right. I found out what was the problem. Thank you so much for your kind reply and help. Best regards, Maedeh

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