
20:14
Then what are examples of “strong perturbation” ?

31:19
Yes

33:37
On the second one

33:42
First one finished already

34:43
Second one finished well

35:42
Ok finished

40:34
Running still

40:42
423

43:00
Done all

44:44
So only graph the first numerical column

45:17
The last column is the intensity ?

45:22
The Im(chi)

45:37
cool

45:52
I think excel can work too 🤷♂️

45:56
Ok plot is good

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.

47:56
Excuse me Fernanda, what kind of spectrum is it?

48:14
this is absorption

48:22
Optical (electronic excitations)

48:58
thanks

48:59
Sorry where did you go ?

49:11
cool

49:15
in the environ subfolder

49:24
Can we use turbo_eels.x to find out absorption spectrum of a material?

50:12
Sorry, I could not hear you properly

51:27
Turbo_eels is for electron energy loss spectroscopy

52:18
I don’t believe it has been coupled with Environ, but you can definitely use it for bulk

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

53:52
Yes Oliviero, Can we consider turbo_eels.x data to plot absorption spectrum?

55:50
I wonder, is that correct or not?

56:08
I get an issue by running in environ folder “ Error in routine generalized_gradient_charges (1):Option not yet implemented “

56:24
remove the auxiliary keyword as well

56:47
Iterative works with auxiliary=full, but that is not implemented for the default solver

57:28
Done

57:35
Yes I had already removed the whole line from environ.in as suggested

57:38
these are numerical details which should not affect the final result (solver and auxiliary)

57:46
Removing solver and auxiliary works

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 “

01:01:03
I am not sure why you get the parabolic correction

01:01:07
error

01:03:08
I think we can remove the parabolic correction for this example

01:03:29
I believe the new version of environ is capturing more input inconsistencies with respect to the old one

01:03:48
For the purpose of this tutorial, the pbc correction is not important

01:04:13
Ok without parabolic correction is going on. Thanks

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

01:07:06
I am getting following error using environ:

01:07:08
Error in routine electrostatic_checkin (1):'iterative' is not a valid option for solver

01:07:23
Solver= iterative is an old syntax

01:07:41
Use solver=fixedpoint or just remove this line as well as the auxiliary line

01:07:48
Ok

01:08:20
I don’t know if the memory error is a VM issue

01:08:35
these calculations may be more challenging for the virtual machine

01:09:15
I guess we’ll check to see if there is a backward compatibility issue as we changed some of the options

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

01:09:42
Thanks for the feedback! Maybe we found a bug ;-)

01:09:46
Anyway thank you

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.

01:27:01
Would Avogadro open a cube file ?

01:27:11
Is so then just try it

01:27:47
I know Ovito for sure works

01:27:52
It opens cube file

01:28:30
Congrats it worked 👏

01:29:05
Thank you so much for the presentation! You guys are great!

01:29:14
@Fernanda: are you using an older version of MacOS

01:29:25
👏👏👏

01:29:46
Vmd didn’t work for me on Mac

01:29:50
That’s why I am asking

01:29:59
The new version should work

01:30:04
Cool

01:30:10
👏

01:30:13
Thanks for the session 🙏

01:30:14
they had a hard time at a certain point because Mac stopped supporting some of the libraries

01:30:18
But they found a quick fix

01:30:27
niceee

01:30:31
Will download it rn