« first day (85 days earlier)      last day (1325 days later) » 

Important Matters
Important Matters
4:32 AM
5
Q: How to choose pseudopotential for DFT calculations in Quantum ESPRESSO?

Ujjawal ModanwalI am a beginner and newly started running DFT calculations to find out the electronic band structure of certain materials in Quantum ESPRESSO. But we have to select the pseudopotential for running the SCF loop. There are lots of pseudopotential files(.UPF format) available on the internet for the...

density-functional-theory computational-chemistry condensed-matter quantum-espresso self-consistent-field
 
 
15 hours later…
Important Matters
Important Matters
8:01 PM
4
Q: How to know optimal K-points grid values for good DFT calculation?

Ujjawal ModanwalI am doing DFT calculations with pw.x executable in Quantum Espresso. For this we have to choose right K-points grid in order to perform error-less calculation. But I have no idea about how can I choose optimal values of K-points? How to converge it? Do I have to perform same calculation with dif...

density-functional-theory band-structure quantum-espresso open-source k-points
 

« first day (85 days earlier)      last day (1325 days later) »