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Q-MS School 2021: QE Simulations in Python - Shared screen
rashid al-heidous
19:26
yes
Mariana Rojas
19:31
yes
rashid al-heidous
26:10
That is not the same as the directory “jupyter-scf” ?
Gabriel Medrano
28:08
Make a blank Jupyter notebook. That folder is not needed.
Michele Pavanello
31:29
Please, le me or Xuecheng know if you have any issues
rashid al-heidous
35:04
Where do we define A0, n_z, and N_z ?
rashid al-heidous
35:18
I added them all but I think I will need to define them somewhere
Gabriel Medrano
36:46
You can define them outside of the for loop. Maybe in the third cell.
Gabriel Medrano
37:08
The cell you define fname.
rashid al-heidous
42:04
Is there a specific value for them in this example or do we just choose our own ?
Xuecheng Shao
46:28
A0 you can choose your own.
rashid al-heidous
48:40
I just type some values for all of them and ran
rashid al-heidous
48:42
It worked
rashid al-heidous
55:05
Doesn’t ASE also runs vasp, I might be mistaken
rashid al-heidous
55:09
?
Xuecheng Shao
56:47
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.
rashid al-heidous
57:24
Thanks a lot Xuecheng
rashid al-heidous
59:52
Virtual hand (Physical chemist)
rashid al-heidous
01:00:36
What is the name of the guy ?
MANOJKISHOR PRADHAN
01:08:02
thank you
rashid al-heidous
01:08:09
Thanks a lot
Dr. Laalitha Liyanage
01:08:11
Thanks much