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 quantum-espresso
Search options not deleted
user 5898
Questions related to the open source materials modeling framework, Quantum Espresso.
3
votes
1
answer
1k
views
How to perform calc to ecutwfc and ecutrho in Quantum ESPRESSO
People I am using a script to calculate the best ecutwfc value for my system, however, what should be the value for ecutrho? My script should test different values for ecutrho too or I do not need to …
- 595
5
votes
1
answer
530
views
What does "The calculation has reached convergence" mean in Quantum ESPRESSO?
I am a beginner in QE and I have a question. During I was reading about Output file, I saw a part where have it:
"The calculation goes on step by step until convergence is reached. Then we show all th …
- 595
5
votes
1
answer
1k
views
Adsorption calcs using Quantum ESPRESSO
I already built a copper surface using BURAI and I used an SCF calculation to find the total energy of this surface. Now, what is the next step to finding the adsorption energy of one H2 molecule on t …
- 595
6
votes
2
answers
597
views
Files for molecules to Quantum ESPRESSO
where can I find a file for molecules e.g: H2
For solids, I am using AMCSD (American Mineralogist Crystal Structure Database), but where can I find molecule files?
- 595
3
votes
1
answer
272
views
I'm considering to take an introduction course with textbook "Materials Science and Engineer...
People, I am a beginner in material modeling (I am studing solid state in Quantum ESPRESSO) and I am having a lot of difficulty with basic terms like "k-points", "Miller Indices", "Band Structure" etc …
- 595
7
votes
1
answer
2k
views
How do I install Quantum ESPRESSO on Linux?
People, can someone please help me how to solve this problem with QE 7.0 installation:
- 595
5
votes
1
answer
165
views
How to model a doped surface?
I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow.
Based on the articles that I read, I should dope my surface only af …
- 595