Then what are examples of “strong perturbation” ?

Yes

On the second one

First one finished already

Second one finished well

Ok finished

Running still

423

Done all

So only graph the first numerical column

The last column is the intensity ?

The Im(chi)

cool

I think excel can work too 🤷‍♂️

Ok plot is good

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.

Excuse me Fernanda, what kind of spectrum is it?

this is absorption

Optical (electronic excitations)

thanks

Sorry where did you go ?

cool

in the environ subfolder

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

Sorry, I could not hear you properly

Turbo_eels is for electron energy loss spectroscopy

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

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

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

I wonder, is that correct or not?

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

remove the auxiliary keyword as well

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

Done

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

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

Removing solver and auxiliary works

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 “

I am not sure why you get the parabolic correction

error

I think we can remove the parabolic correction for this example

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

For the purpose of this tutorial, the pbc correction is not important

Ok without parabolic correction is going on. Thanks

Actually other errors occur after SCF, but if it’s just me it’s fine I do not want to slow down everything

I am getting following error using environ:

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

Solver= iterative is an old syntax

Use solver=fixedpoint or just remove this line as well as the auxiliary line

Ok

I don’t know if the memory error is a VM issue

these calculations may be more challenging for the virtual machine

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

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

Thanks for the feedback! Maybe we found a bug ;-)

Anyway thank you

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.

Would Avogadro open a cube file ?

Is so then just try it

I know Ovito for sure works

It opens cube file

Congrats it worked 👏

Thank you so much for the presentation! You guys are great!

@Fernanda: are you using an older version of MacOS

👏👏👏

Vmd didn’t work for me on Mac

That’s why I am asking

The new version should work

Cool

👏

Thanks for the session 🙏

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

But they found a quick fix

niceee

Will download it rn