Optimize Geometry

[Sunnyvale]

Hello, I am doing a very basic geometry optimization, but I can't seem to get results. The output nc looks exactly like the input configuration.

I repeated the molecule and applied a conventional cell transform. Then, I added a calculator and a Optimize Geometry block. I set the Calculator to DFT, with  Morck-packhorst grid, Kpt Sampling 6x2x2, Energy cutoff 100 Ry, Exchange correlation LDA.
I set for the Optimize Geometry Force less than 0.001 ev/A, Stress less than 0.001 ev/A cubed. I unticked Constrain Cell.

Any suggestions would be appreciated, thanks. Attached are the files

[Petr Khomyakov]

You should specify an extension for the trajectory file, meaning that the file name '3optianatasetraj' in the '3opti.py' script (or directly in the Scripter) needs to be replaced with '3optianatasetraj.nc'.

In the '3opit.log' file, you may see that there exists an error message on this issue: NL.ComputerScienceUtilities.Exceptions.NLValueError: The file name, 3optianatasetraj, must have the extension .nc or .py. So, it is always a good idea to take a look at the log file in case something is going not as it should.

[Sunnyvale]

Thanks a lot, Petr. I tried to fix that, and now I did get a trajectory with initial and final positions, but the positions are still exactly the same. What would you recommend? I am sure there is some silly error that I am not seeing. The files are attached

[Petr Khomyakov]

I guess the structural relaxation is relatively minor for your system of study to see atom displacements clearly in the Viewer or Movie Tool for the corresponding trajectory, '4opti.nc'. You may look through the '4optimizecalculationanatase.log' file to see how the structure evolves during geometry optimization, or use Text Representation for two objects of  '4optimizecalculationanatase.nc'  on the Lab Floor. The objects with gID000 and gID001 should contain the initial (before relaxation) and final (after relaxation) structures, respectively.