Hello!
Unfortunately, I was not yet able to reproduce the behavior you are describing. The example files you provided seem to contain a rather computationally expensive calculation so I did not try to reproduce exactly this system. Instead I combined the tutorial example with your additional INCAR tags. While this may not be a meaningful setup it should still show any incompatibility issues. However, I did not run into any problems. I was able to get the STM image following the instructions given in the tutorial and using the Python script in the Jupter notebook. As we already discussed, there seems to be an API change in the recent py4vasp version:
Code: Select all
py4vasp 0.10.2: calc.partial_charge.to_stm(...)
py4vasp 0.10.4: calc.partial_density.to_stm(...)
Both versions worked for me. Maybe it is easier to find the problem if you try now to reproduce the tutorial example which actually requires only minimal amount of compute time. Could you please download the tutorial (there is a purple "Download this tutorial" button on the tutorial page linked above) and check if you can obtain the STM image? Depending on the answer to this we should proceed:
If the tutorial works for you, then please provide a complete description of how you obtained results for your real-world example. In particular, provide separate input files for each step of your process. Also, include the complete Python script you are using. If possible, upload the output files to some third-party file hosting service.
If the tutorials do not work for you, we have to investigate further how you have set up VASP and py4vasp. Please provide details about the installation process of VASP (makefile.include, toolchain used) and py4vasp (which commands you used for installation).
All the best,
Andreas Singraber
