Bandstructure does not show

[Jess Wellendorff]

Yes, to update you download the release you want to run and install it.

Each new release usually comes with so many new features and improvements that a simple "upgrade" option is not feasible for us.

[Juan]

Thank you, Wellendorff, for the help! I'll download the update and see if that works.

[Anders Blom]

The upgrade itself will NOT help. However, if you run the entire calculation in 2014, I see no reason it should not work. Just make sure not to save the results in an NC file that was earlier made with 13.8. If you still have problems, submit the Python script and NC file to us for further troubleshooting.

[Juan]

Hello!

        I ran the calculations once more. I did it for the BiFeO3 Rhombohedral structure (no optimization) and with optimization (Optimized1 and Optimized2) of 0.001 eV/A and 0.05 eV/A respectively. Again, the same problem appears. I'm trying to upload the .nc files but they are large and the post won't let me. The one I'm interested in is the Optimized1. Was the first one to show me the error message. If there is other way to let you have the .nc files, let me know. I'll wait for your response. Thank you!

[Jess Wellendorff]

Hi Juan.
I downloaded and ran your script "BiFeO3RhombohedralOptimized1.py" without making any changes to it. Calculation runs fine, the bandstructure appears on the LabFloor, and I can visualize the bandstructure with no problems at all.
I suggest you try to run the calculation locally on your own machine (took 1h 40 min on my machine) to check if there is some kind of incompatibility between the ATK versions on your machine and the cluster.

[Anders Blom]

You really need to check which version you are running, and ensure you are not saving the results into an existing file made with an older version of ATK.

[Juan]

Hey!

        I just wanted to say thanks for the recommendations. I actually ran the optimizations on my computer and there was no problem. I can see the bandstructure. My computer has 14.2 version, same as the cluster. I don't think it was the version difference. Although, as Blom says, probably I was overriding some file without me knowing about. Again, thank you very much!

Best Regards

[Anders Blom]

All in good time We are so busy developing new scientific features, it's hard to also do all such "simple" things We hope people appreciate more that we add some new calculation function, and can live with downloading and installing "manually".