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Q-MS School 2021: Simulations with QE - Shared screen
Oliviero Andreussi
02:13
Hi everyone! Good morning or good day for those that have just joined!
El-abed Haidar
02:51
Good morning from Sydney
Mahfooz Alam
03:19
Good evening from Jodhpur
WooSeok Jeong
03:26
Good morning from Seoul, South Korea
Oliviero Andreussi
03:38
We are having a short break before the tutorial session
Oliviero Andreussi
03:54
If you want to try the tutorials on your computers
Oliviero Andreussi
04:21
the material is in the website. You would need to have virtual box installed and a GitHub account
Oliviero Andreussi
04:42
http://www.quantum-multiscale.org/school-materials.html
Oliviero Andreussi
05:11
The session will start in 20 minutes
rashid al-heidous
44:55
The celldm(1) is one dimensional ?
rashid al-heidous
45:31
Cool
Oliviero Andreussi
45:33
it is a cubic cell, so one parameter is all you need
Ahmed-Sherif Omran
47:02
Some geometries are given without indicating the symmetry (just the cartesian coordinates), is it possible that QE identify the symmetry?
Oliviero Andreussi
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
Oliviero Andreussi
48:39
celldm, ecutwfc, ecutrho, conv_thr, mixing_beta K_Points
rashid al-heidous
50:44
What is the d0 at the end of the mass
rashid al-heidous
51:11
👌👌
Oliviero Andreussi
55:39
for the virtual machines, this would be ~/Software/quantum-espresso
Oliviero Andreussi
56:07
But in the VM the executables have been moved to /usr/local/bin
Alfredo Tlahuice
56:26
The last line. Those 111 what do those mean?
Shenghan Teng
59:16
=
Douglas Vargas
59:20
there is a typo in mpirun -np
Shenghan Teng
59:37
-np
IJ1902501-Sitansh Sharma
59:46
-np
Vivek Christhunathan
59:48
That should be -
Oliviero Andreussi
59:51
Thanks!
Sankha Mukherjee
59:51
Could you explain what -nk 2 < means
Viejay Ordillo
59:55
-np
Oliviero Andreussi
01:00:13
the resolution of the overhead screen is bad and we did not notice it there
Viejay Ordillo
01:01:41
Select portion of screen for sharing
Colin Egan
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?
Mina Taleblou
01:16:34
The total energy corresponds to electronic part?
Oliviero Andreussi
01:17:00
It depends on the pseudo-potentials and on the density functional that you selected, so it makes little sense per se
Colin Egan
01:17:07
oh i see. thank you!
Oliviero Andreussi
01:17:13
energy differences are what we look for
Mina Taleblou
01:25:27
I have QE on my ubuntu, for others(PAOFLOW, Environ,..)should I install VM?
Muyiwa Bamgbose
01:27:03
we have little problem with install of V M
rashid al-heidous
01:29:49
You can download a zip file and do it “manually”
Xuecheng Shao
01:31:42
Maybe you can change the resolution of VM by: View-> Virtual Screen-> 100%
dario.massa@studenti.unipd.it
01:31:54
Yes !
dario.massa@studenti.unipd.it
01:32:14
I was able to download the repository
gunarmota
01:34:57
it is better download from gitHub site?
SUHAIL AHMAD GANIE
01:35:42
can we check git clone --bare followed by https://
Logan Lang
01:38:06
I think you have to check the boxes when generating the key
Shenghan Teng
01:42:53
yes, I generated the key and clone It successfully
Olugbenga Oshakuade
01:45:01
To generate valid tokens, check repo box under select scopes
Oliviero Andreussi
01:45:56
If you have issues with the git clone command, you can always download the zip of the repository from the website
rashid al-heidous
01:47:20
So this script will over write the .out files
Shenghan Teng
01:51:26
QE_BIN should be changed to /usr/local/bin if you use VM
Logan Lang
01:51:58
What is the purpose of the eos calculation? Is this to relax the cell?
Alfredo Tlahuice
01:52:54
Optimization of cell is done with vc-relax
Kisung Kang
01:54:58
For lattice relaxation, should we run the geometry optimization first and implement the eos calculation later?
Shenghan Teng
02:00:41
ok
Mariana Isabel Rojas
02:00:47
Ok
CARLOS PÉREZ
02:00:50
ok
Chisom Dim
02:07:42
How do you choose the number of empty bands?
Alfredo Tlahuice
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?
Logan Lang
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?
A. Mofrad
02:08:48
Why did you use an "unshifted" mesh for nscf compared to scf? I missed that part.
Davide Donadio
02:09:06
I want Gamma (0 0 0) point
rashid al-heidous
02:15:59
There is an echo
dario.massa@studenti.unipd.it
02:20:18
Sorry, I did not get which would be the solution in case the DOS and total pDOS do not match properly
rashid al-heidous
02:20:29
How far can we trust the values beyond the HOMO ?
Etienne’s iPad
02:21:31
Not very much, GGA functional will systemically underestimate the gap due to self interaction errors
rashid al-heidous
02:21:54
👌👌
Etienne’s iPad
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
rashid al-heidous
02:23:30
Thanks a lot @Etienne
Alfredo Tlahuice
02:26:20
You implemented the calculation of bands with HSE directly from QE?
Fatima-Zohra Bentayeb
02:27:22
What about HSE calculations for GaAs? We do alone?
rashid al-heidous
02:27:23
What are we defining in smearing?
rashid al-heidous
02:27:39
I couldn’t see a keyword for temperature
Etienne’s iPad
02:27:53
There is a very useful pw.x input file description page
WooSeok Jeong
02:28:05
Thank you David
dario.massa@studenti.unipd.it
02:28:12
Thank you !
MANOJKISHOR PRADHAN
02:28:19
Thank you so much
Aarion Romany
02:28:24
Thank you!
Abir Bouchrit
02:28:27
Thank you
Douglas Vargas
02:28:27
thank you