Unanswered Questions
35 questions with no upvoted or accepted answers
1
vote
0
answers
35
views
Applying Pressure in z-direction in quantum espresso
I am working with Bilayer 2H-MoS2, interlayer spacing ~3A. I want to apply pressure in z-direction which can lead to reduction in interlayer spacing, and then calculating its electronic properties. so,...
- 11
0
votes
0
answers
28
views
Quantum espresso pseudopotential convergence test
I generated a pseudopotential using atomic code(Quantum_espresso_6.7/atomic/src/ld1.x) and conducted convergence test. But as below, total energy tends to oscillation as ecut goes up.
(I performed a ...
- 44
0
votes
0
answers
7
views
Siesta: Is that the advantage of using bulk-like metallic electrodes we can calculate channel materials of arbitrary length?
When we talk about adding extra screening layers to screen charges towards electrodes when we use semiconductors as electrodes,it sounds like the screening layers are not what we expect in our device. ...
- 167
0
votes
0
answers
23
views
siesta: Why are graphene nanoribbons with finite gaps used as electrodes without needing much more screening layers?
I did know one should use bulk-like metallic electrodes to avoid problems with screening and Fermi-level definition, and if I have to use semiconductors as electrodes, I need extra screening layers in ...
- 167
0
votes
0
answers
30
views
Spaces in Electronic band structure
I keep getting this whenever I try plotting the electronic band structure for CoRhMnGa on quantum Espresso, what could possibly cause the vertical spaces
