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Q-MS School 2021: Simulations with Environ - Shared screen
Edan Bainglass
02:31
We're taking a quick coffee break. Tutorial starts shortly. Thanks
Edan Bainglass
03:06
For those of you who asked questions and did not receive an answer, please re-post your question and it will be relayed to the speaker. Thanks.
Vivek Christhunathan
07:55
Where can I find the recorded videos?
Edan Bainglass
08:27
They will be posted on the website later
Vivek Christhunathan
08:51
Thats great then.
smukh
13:38
Can we expect variable cell relaxation compatible with Environ in future?
smukh
16:37
Yes, for 2D materials.
Mehrdad
17:03
a lot of noise
Ahmed-Sherif Omran
17:47
lot of noise
Vivek Christhunathan
19:06
Its fine now
MANOJKISHOR PRADHAN
19:07
Now it's ok
gunarmota
19:31
it is ok!!
smukh
30:44
Using QE, one can calculate differential charge density. Can use the cube files generated by Environ to calculate the differential charge density for adsorption simulations? If so, how?
smukh
33:00
Thank you. It would be kind if you could share your codes.
dario.massa@studenti.unipd.it
33:12
Yes!
dario.massa@studenti.unipd.it
33:44
Yes!
Xuecheng Shao
33:49
https://wiki.fysik.dtu.dk/ase/ase/io/formatoptions.html#cube
Xuecheng Shao
34:04
ASE can read and write cube file.
Vivek Christhunathan
36:03
Lots of noise
dario.massa@studenti.unipd.it
36:05
Someone has active microphone
Mina Taleblou
36:47
please turn off your microphone
NZ
37:33
Can we have the microphones turned off? there is a lot of noise
Frederic Ngono
46:01
Besides water, is there any other solvent in which we can compute this solvation energy?
Mehrdad
47:44
how to visualize the system?
smukh
48:17
How significant are the non-electrostatic interactions compared to electrostatic interactions?
Frederic Ngono
48:34
Thank you!
rashid al-heidous
54:39
Sorry did you copy the inputs from example01 to 02 and change it to ionic ?
Pedro Francisco Santiago
55:31
How can we define or know if the solvent we are using is implicit or explicit and how does it affect energy with boundary conditions?
Pedro Francisco Santiago
57:28
thank you!
Mariana Rojas
58:51
solven_model ='ionic'
Mariana Rojas
01:01:20
this key: solvent model = 'ionic' is it used to represent electrolyte?
Edan Bainglass
01:02:37
solvent_mode specifies the type of interface function S(r). 'electronic' (default) will set it as a function of the electronic density. 'ionic' makes it a function of ionic positions.
Mariana Rojas
01:04:23
thanks
smukh
01:18:07
Could you kindly explain the different .cube files generated by Environ?
Mariana Rojas
01:19:03
How can I download all the examples to test on my machine?
Alexis Delgado
01:19:10
ls
Mariana Rojas
01:20:11
thanks
rashid al-heidous
01:28:44
There is also the vsoftcavity.cube
rashid al-heidous
01:29:06
Thanks a lot
smukh
01:30:20
Thank you very much, Prof. Andreussi for discussing the .cube files.
dario.massa@studenti.unipd.it
01:32:43
Thank you so much!