Search Results
| Search type | Search syntax |
|---|---|
| Tags | [tag] |
| Exact | "words here" |
| Author |
user:1234 user:me (yours) |
| Score |
score:3 (3+) score:0 (none) |
| Answers |
answers:3 (3+) answers:0 (none) isaccepted:yes hasaccepted:no inquestion:1234 |
| Views | views:250 |
| Code | code:"if (foo != bar)" |
| Sections |
title:apples body:"apples oranges" |
| URL | url:"*.example.com" |
| Saves | in:saves |
| Status |
closed:yes duplicate:no migrated:no wiki:no |
| Types |
is:question is:answer |
| Exclude |
-[tag] -apples |
| For more details on advanced search visit our help page | |
Results tagged with phonons
Search options not deleted
user 7557
Questions related to phonons as applicable to the field of materials science.
2
votes
0
answers
149
views
QuantumEspresso phonon calculations stops abruptly with no error
I was trying to calculate phonon dispersion relations of a monolayer MoS2. I've run an Scf calculations with this input file:
&CONTROL
calculation = 'scf'
prefix = 'MoS2_1Layer_ph'
pseudo_dir = '/home …
2
votes
1
answer
192
views
Question regarding q2r in QuantumEspresso Phonon Calculation
Let's suppose I've already run an scf calculation for an input file. Now I can read the wave functions and with ph.x I can get the dynamical matrices. I'll get as many files as the number of q-points …
2
votes
0
answers
281
views
How does Quantum Espresso calculate the dynamical matrices before IFCs in ph.x?
I had a theoretical crisis while I was reading this tutorial.
I know about Density Functional Perturbation Theory(DFPT) and I know that we can approximate the Inter-atomic Force Constants (IFCs) using …
2
votes
0
answers
52
views
Phonon calculations stopped but my computer says it's still running
I have this after typing an htop and all of the CPUs are used but my output file stopped updating 3 hours ago like this:
Should I kill this process? I started this calculation yesterday at 16:00 an …