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Results tagged with materials-design
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user 5898
For questions related to the use of modelling in materials design. Examples include high-throughput calculations to scan for candidates improving macroscopic properties over reference materials.
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
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