Question about the tutorial example

[Haowen Yang]

Dear Dr. He

I have a few questions with the Tutorial you posted on Youtube regarding the DMI calculation with TB2J-Wannier interface. I downloaded the example of CrI3 from the github TB2J_examples repository. I am trying to combine the x y and z using the command TB2J_merge.py x y z --type structure. The program is giving me this error (Figure 1). 

I am trying to traceback the cause for this error, I noticed that when I run for x direction with the command "wann2J.py --spinor --prefix_spinor wannier90 --elements CR --kmesh 7 7 1 --efermi -0.87", the output exchange_out file is looks like this (Figure 2): there is not parameters being generated at the Exchange: section. 

My guess for the error is because I currently do not have Wannier90 install on the machine. But, if you can give any guidance on the potential cause of this issue, it is greatly appreciated! 

Best regards, 

Haowen Yang

[Xu He]

Hello, 

--elements CR should be 

--elements Cr

TB2J is perhaps too strict on this. In the future version I will make it case insensitive. 

Best regards, 

HeXu

[Haowen Yang]

Thank you so much!