Who can see your viewing activity?
That is not the same as the directory “jupyter-scf” ?
Make a blank Jupyter notebook. That folder is not needed.
Please, le me or Xuecheng know if you have any issues
Where do we define A0, n_z, and N_z ?
I added them all but I think I will need to define them somewhere
You can define them outside of the for loop. Maybe in the third cell.
The cell you define fname.
Is there a specific value for them in this example or do we just choose our own ?
A0 you can choose your own.
I just type some values for all of them and ran
Doesn’t ASE also runs vasp, I might be mistaken
Yes, ASE support many codes, including QE, VASP. But they run as command and get data from files. What we did, the data directly get from memory during QE running.
Thanks a lot Xuecheng
Virtual hand (Physical chemist)
What is the name of the guy ?
Thanks a lot
Dr. Laalitha Liyanage