Bandstructure does not show

[Juan]

Hello!

        I optimized my BiFeO3 rhombohedral structure by relaxing the crystal until 0.001 meV/A force was calculated. I ran the program on a cluster. It never showed any error for the calculation. Once I imported the .nc file to the program to see the bandstructure, the error on the attachment appears.

        I looked in the FAQ and also at the forum but did not find anything about this error. A detail is that, once I hit the "Ok" option, the program opens a bandstructure of another crystal I already calculated the bandstructure. Any help about what I did wrong or what "plugin" I'm missing will be much appreciated!

Thank you!

[Jess Wellendorff]

This other crystal for which you already calculated the bandstructure, is it on the LabFloor when you try to visualize the bandstructure of the new crystal? If so, did you try to "uncheck" the old calculation such that only the new calculation is on LabFloor?

[Juan]

Yes, it is on the LabFloor. Yes, I unchecked the old calculation and still appears the same error.

[Jess Wellendorff]

Did you try to recalculate the bandstructure from the optimized BiFeO3 configuration?

Also, could you attach the script you used for optimization + bandstructure calculation?

[Juan]

No, I did not do the recalculation after the optimization. I'll do that right now.

[Jess Wellendorff]

I just ran your script and did not experience any problems. See attached bandstructure plot.

[Juan]

Thank you very much. Anyhow, I still need to check on that because I need to run more calculations. If it ran without problem, probably I'm missing something either a plugin or something is going on when I translate the file from the server to the computer. I really appreciate the help!

[Jess Wellendorff]

Sure!

A disclaimer: I only uploaded the bandstructure plot as documentation that the script worked for me. I intentionally decreased the k-point sampling and force convergence criteria in order to get the full calculation running fast. So please do not use the uploaded bandstructure

[jewel]

Document optimized my BiFeO3 rhombohedral construct by relaxing the crystal until 0. 001 meV/A trigger was calculated. I ran the diet plan on a cluster. It never showed any error for those calculation. Once I brought in the. nc file to program to see all the bandstructure, the error relating to the attachment appears.


I looked on the FAQ and also inside the forum but did not find anything regarding it error. A detail is normally that, once I reached the "Ok" option, the diet plan opens a bandstructure about another crystal I actually calculated the bandstructure. Any help with what I did wrong or possibly what "plugin" I'm missing would be much appreciated!    http://biannoky.tumblr.com/

[jewel]

Document optimized my BiFeO3 rhombohedral construct by relaxing the crystal until 0. 001 meV/A trigger was calculated. I ran the diet plan on a cluster. It never showed any error for those calculation. Once I brought in the. nc file to program to see all the bandstructure, the error relating to the attachment appears.


I looked on the FAQ and also inside the forum but did not find anything regarding it error. A detail is normally that, once I reached the "Ok" option, the diet plan opens a bandstructure about another crystal I actually calculated the bandstructure. Any help with what I did wrong or possibly what "plugin" I'm missing would be much appreciated!   To you know know more click this link http://biannoky.tumblr.com/

[Juan]

I followed your recommendation about first doing the optimization and then calculating the bandstructure for the optimized rhombohedral structure of BFO. The program finishes but I still get the same error. I really don't know what could the problem be. I've been thinking if it has to do with the displacement of the atoms after the optimization?

Thanks

[Jess Wellendorff]

I will need to run the full relaxation before commenting on that. Stay tuned...

[Jess Wellendorff]

BTW: which ATK version are you guys using?

[Anders Blom]

That's a good question, because although we can see VNL is 2014.2 (btw - you should upgrade to 2014.3!) I suspect the calculation of the band structure is done with 13.8?

[Juan]

To upgrade, I download again the program from the page, right? I think there should be an "upgrade" option at the top bar in the LabFloor.