This is my small collection of Quantum Espresso (PWSCF) and Yambo input files that I used in my papers or for different testing purposes. I cannot give any warranty whatsoever these files are correct and fit your actual needs.
- Carbon nanotubes: 7×7, 4×2, 10×10, 1×10
- Carbon nanoribbons: ANGR7
- Diamond
- Donor Acceptor Complexes from ref. Appl. Phys. Lett. 99, 171909 (2011)
- Fullerite (bulk fullerene)
- GaAs
- Graphane
- Graphene, with a small script to make supercells
- graphitic-C3N4
- ED0-TTF at 0K and 300K
- Hexagonal boron-nitride bulk , Hexagonal Boron Nitride sheet
- Iron
- LiC6
- MoS2 without spin-orbit
- Naphtalene
- Pentacene
- PolyEthylene
- Silicon
It’s awesome designed for me to have a web page, which is beneficial in support of my knowledge.
thanks admin
Dear Claudio,
I am familiar with QE but not with Yambo. What can Yambo do which QE couldn’t. I checked yambo page and the ability of the packages seems the same in many aspects. when and why we use yambo and QE with each other? I know this page purpose isn’t such simple questions, but it makes me think of that. I would appreciate if you answer me.
Best,
Samira
Dear Samira
Yambo is code to calculate:
optical properties
http://www.yambo-code.org/tutorials/fantastic_dimensions/LiF.php
quasi-particle band structures
http://www.yambo-code.org/tutorials/GW/index.php
electronic life-times
http://www.yambo-code.org/tutorials/Real_Axis_and_Lifetimes/index.php
Kerr effects, surface refletivity etc…
see here
http://www.yambo-code.org/tutorials/index.php
for more details.
hi there..can you share the quantum espresso coding for germanene?..Thank you very much
Dear Claudio,
I‘m not familiar with QE and yambo. I have a question that How quantum-espresso reads the quasi-particle correction from the yambo ? and I am really appreciate your answers.
Best,
Qiaolin
You cannot import them in QE, and why do you want to do it?
Best
Claudio
How we can add results of GW in DFT?
You can use Yambo code:
http://www.yambo-code.org/
to add GW on top of DFT, see the tutorials in the webpage
best
Claudio
I have used quantum espresso for bilayer graphene band structure calculations. Now, I have to do the same with Yambo. Can you please guide me about how Yambo is different from quantum espresso?
Plese post your questions on the Yambo forum:
https://www.yambo-code.eu/forum/
Dear sir, how do you generate unit cells for the carbon nanotube? I tried to use Tubegen for atomic coordinates and then used Burai software to generate my input file. Still, it did not work in my case as in my case; it showed orthorhombic crystal how you made that hexagonal lattice and put a tube inside it. Please share something to read, such as an algorithm or code.
Dear bal krishna raj vijeta
I don’t now remember exactly but I think I used this software
https://turin.nss.udel.edu/research/tubegenonline.html
best
Claudio