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Q-MS School 2021: Electrified Interfaces - Shared screen
rashid al-heidous
20:14
Then what are examples of “strong perturbation” ?
rashid al-heidous
31:19
Yes
rashid al-heidous
33:37
On the second one
rashid al-heidous
33:42
First one finished already
dario.massa@studenti.unipd.it
34:43
Second one finished well
dario.massa@studenti.unipd.it
35:42
Ok finished
rashid al-heidous
40:34
Running still
rashid al-heidous
40:42
423
rashid al-heidous
43:00
Done all
rashid al-heidous
44:44
So only graph the first numerical column
rashid al-heidous
45:17
The last column is the intensity ?
rashid al-heidous
45:22
The Im(chi)
rashid al-heidous
45:37
cool
rashid al-heidous
45:52
I think excel can work too 🤷‍♂️
dario.massa@studenti.unipd.it
45:56
Ok plot is good
Xuecheng Shao
46:09
If you have the disk issue in VirtualBox, try run 'sudo gnome-disks' in terminal, and click the setting wheel-> 'Resize'. Increase the Current Size to the largest.
Mariana Rojas
47:56
Excuse me Fernanda, what kind of spectrum is it?
Oliviero Andreussi
48:14
this is absorption
Oliviero Andreussi
48:22
Optical (electronic excitations)
Mariana Rojas
48:58
thanks
rashid al-heidous
48:59
Sorry where did you go ?
rashid al-heidous
49:11
cool
Oliviero Andreussi
49:15
in the environ subfolder
Vivek Christhunathan
49:24
Can we use turbo_eels.x to find out absorption spectrum of a material?
Vivek Christhunathan
50:12
Sorry, I could not hear you properly
Oliviero Andreussi
51:27
Turbo_eels is for electron energy loss spectroscopy
Oliviero Andreussi
52:18
I don’t believe it has been coupled with Environ, but you can definitely use it for bulk
Oliviero Andreussi
52:47
The input file for environ calculations may refer to the old version of Environ, you may want to remove the solver keyword and use the defaults
Vivek Christhunathan
53:52
Yes Oliviero, Can we consider turbo_eels.x data to plot absorption spectrum?
Vivek Christhunathan
55:50
I wonder, is that correct or not?
dario.massa@studenti.unipd.it
56:08
I get an issue by running in environ folder “ Error in routine generalized_gradient_charges (1):Option not yet implemented “
Oliviero Andreussi
56:24
remove the auxiliary keyword as well
Oliviero Andreussi
56:47
Iterative works with auxiliary=full, but that is not implemented for the default solver
rashid al-heidous
57:28
Done
dario.massa@studenti.unipd.it
57:35
Yes I had already removed the whole line from environ.in as suggested
Oliviero Andreussi
57:38
these are numerical details which should not affect the final result (solver and auxiliary)
rashid al-heidous
57:46
Removing solver and auxiliary works
dario.massa@studenti.unipd.it
58:38
If I remove auxiliary too, I get the following “ Error in routine calc_1da_vperiodic (1):Parabolic correction in 0D is only for cubic cells “
Oliviero Andreussi
01:01:03
I am not sure why you get the parabolic correction
Oliviero Andreussi
01:01:07
error
Oliviero Andreussi
01:03:08
I think we can remove the parabolic correction for this example
Oliviero Andreussi
01:03:29
I believe the new version of environ is capturing more input inconsistencies with respect to the old one
Oliviero Andreussi
01:03:48
For the purpose of this tutorial, the pbc correction is not important
dario.massa@studenti.unipd.it
01:04:13
Ok without parabolic correction is going on. Thanks
dario.massa@studenti.unipd.it
01:05:05
Actually other errors occur after SCF, but if it’s just me it’s fine I do not want to slow down everything
Sarika Lohkna
01:07:06
I am getting following error using environ:
Sarika Lohkna
01:07:08
Error in routine electrostatic_checkin (1):'iterative' is not a valid option for solver
Oliviero Andreussi
01:07:23
Solver= iterative is an old syntax
Oliviero Andreussi
01:07:41
Use solver=fixedpoint or just remove this line as well as the auxiliary line
Sarika Lohkna
01:07:48
Ok
Oliviero Andreussi
01:08:20
I don’t know if the memory error is a VM issue
Oliviero Andreussi
01:08:35
these calculations may be more challenging for the virtual machine
Oliviero Andreussi
01:09:15
I guess we’ll check to see if there is a backward compatibility issue as we changed some of the options
dario.massa@studenti.unipd.it
01:09:16
I have removed solver line, auxiliary line, parabolic line, and scs goes well but error occurs at the following step. Is a memory error. I am using my personal laptop and not VM
Oliviero Andreussi
01:09:42
Thanks for the feedback! Maybe we found a bug ;-)
dario.massa@studenti.unipd.it
01:09:46
Anyway thank you
Oliviero Andreussi
01:24:21
In the next meeting we will be discussing about using Environ for surfaces and electro-chemistry/electro-catalysis. We will take a short break and be back around 3 pm.
rashid al-heidous
01:27:01
Would Avogadro open a cube file ?
rashid al-heidous
01:27:11
Is so then just try it
rashid al-heidous
01:27:47
I know Ovito for sure works
rashid al-heidous
01:27:52
It opens cube file
rashid al-heidous
01:28:30
Congrats it worked 👏
dario.massa@studenti.unipd.it
01:29:05
Thank you so much for the presentation! You guys are great!
rashid al-heidous
01:29:14
@Fernanda: are you using an older version of MacOS
dario.massa@studenti.unipd.it
01:29:25
👏👏👏
rashid al-heidous
01:29:46
Vmd didn’t work for me on Mac
rashid al-heidous
01:29:50
That’s why I am asking
Oliviero Andreussi
01:29:59
The new version should work
rashid al-heidous
01:30:04
Cool
Shenghan Teng
01:30:10
👏
rashid al-heidous
01:30:13
Thanks for the session 🙏
Oliviero Andreussi
01:30:14
they had a hard time at a certain point because Mac stopped supporting some of the libraries
Oliviero Andreussi
01:30:18
But they found a quick fix
rashid al-heidous
01:30:27
niceee
rashid al-heidous
01:30:31
Will download it rn