
02:13
Hi everyone! Good morning or good day for those that have just joined!

02:51
Good morning from Sydney

03:19
Good evening from Jodhpur

03:26
Good morning from Seoul, South Korea

03:38
We are having a short break before the tutorial session

03:54
If you want to try the tutorials on your computers

04:21
the material is in the website. You would need to have virtual box installed and a GitHub account

04:42
http://www.quantum-multiscale.org/school-materials.html

05:11
The session will start in 20 minutes

44:55
The celldm(1) is one dimensional ?

45:31
Cool

45:33
it is a cubic cell, so one parameter is all you need

47:02
Some geometries are given without indicating the symmetry (just the cartesian coordinates), is it possible that QE identify the symmetry?

47:52
Let me stress here that the parameters you see now in Davide’s input are all the main parameters that you need to take care of in normal simulations

48:39
celldm, ecutwfc, ecutrho, conv_thr, mixing_beta K_Points

50:44
What is the d0 at the end of the mass

51:11
👌👌

55:39
for the virtual machines, this would be ~/Software/quantum-espresso

56:07
But in the VM the executables have been moved to /usr/local/bin

56:26
The last line. Those 111 what do those mean?

59:16
=

59:20
there is a typo in mpirun -np

59:37
-np

59:46
-np

59:48
That should be -

59:51
Thanks!

59:51
Could you explain what -nk 2 < means

59:55
-np

01:00:13
the resolution of the overhead screen is bad and we did not notice it there

01:01:41
Select portion of screen for sharing

01:15:52
is the total electronic energy the energy required to move all electrons infinitely far away from each other and from the nuclei?

01:16:34
The total energy corresponds to electronic part?

01:17:00
It depends on the pseudo-potentials and on the density functional that you selected, so it makes little sense per se

01:17:07
oh i see. thank you!

01:17:13
energy differences are what we look for

01:25:27
I have QE on my ubuntu, for others(PAOFLOW, Environ,..)should I install VM?

01:27:03
we have little problem with install of V M

01:29:49
You can download a zip file and do it “manually”

01:31:42
Maybe you can change the resolution of VM by: View-> Virtual Screen-> 100%

01:31:54
Yes !

01:32:14
I was able to download the repository

01:34:57
it is better download from gitHub site?

01:35:42
can we check git clone --bare followed by https://

01:38:06
I think you have to check the boxes when generating the key

01:42:53
yes, I generated the key and clone It successfully

01:45:01
To generate valid tokens, check repo box under select scopes

01:45:56
If you have issues with the git clone command, you can always download the zip of the repository from the website

01:47:20
So this script will over write the .out files

01:51:26
QE_BIN should be changed to /usr/local/bin if you use VM

01:51:58
What is the purpose of the eos calculation? Is this to relax the cell?

01:52:54
Optimization of cell is done with vc-relax

01:54:58
For lattice relaxation, should we run the geometry optimization first and implement the eos calculation later?

02:00:41
ok

02:00:47
Ok

02:00:50
ok

02:07:42
How do you choose the number of empty bands?

02:08:29
This is a periodic wave planes calculation. Where are included the atomic orbitals?. When you are projecting over atoms, what are you doing computationally?. Can you comment?

02:08:41
What are the units of the band energies in the xml file? Are the band energies shifted such that the fermi energy is 0?

02:08:48
Why did you use an "unshifted" mesh for nscf compared to scf? I missed that part.

02:09:06
I want Gamma (0 0 0) point

02:15:59
There is an echo

02:20:18
Sorry, I did not get which would be the solution in case the DOS and total pDOS do not match properly

02:20:29
How far can we trust the values beyond the HOMO ?

02:21:31
Not very much, GGA functional will systemically underestimate the gap due to self interaction errors

02:21:54
👌👌

02:22:32
It gives a nice approximation though to the topology of the bands , metaGgA and hybrids help out with reducing that self interaction error and yield better gaps

02:23:30
Thanks a lot @Etienne

02:26:20
You implemented the calculation of bands with HSE directly from QE?

02:27:22
What about HSE calculations for GaAs? We do alone?

02:27:23
What are we defining in smearing?

02:27:39
I couldn’t see a keyword for temperature

02:27:53
There is a very useful pw.x input file description page

02:28:05
Thank you David

02:28:12
Thank you !

02:28:19
Thank you so much

02:28:24
Thank you!

02:28:27
Thank you

02:28:27
thank you