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1 vote

How to change the magnetization direction in Quantum ESPRESSO?

This should be possible. You should impose noncollin = .true., then constrained_magnetization = 'atomic direction'. Finally with ...
2 votes

Confused about Effective Screening Medium for surfaces

The Effective Screening Medium (ESM) is a method that allows performing calculations in a 2D framework. The method is using Green functions, depending on the boundary conditions of these functions, ...
  • 971
2 votes
Accepted

How to "Fill the CPU with OpenMP threads" to run QE-GPU

With the help of the PW forum and after digging a bit, I have gained some understanding of what went wrong. My job had "way too many processes spanning way too many threads for a single node.&...
  • 669
4 votes
Accepted

Different band structure in supercell, but not due to band folding

Answer: band folding is a little more subtle than I originally thought. I'd only really come across band folding in the textbook example of 1D and rather naively assumed that in higher dimensions if ...
  • 131
2 votes

Details about ZPE and entropy of adsorbates

Usually for an isolated species, you would just compute the vibrational modes (phonon modes) at the gamma point and sum the modes to compute the molecular ZPE $$ E^{ZP} = \frac{h}{2} \sum_{i=1}^{3N-6} ...
3 votes

Details about ZPE and entropy of adsorbates

You might be overthinking things if the system looks like what I expect it does. You can calculate all the terms for the platinum and subtract out their contribution, this is perfectly fine if you ...
3 votes
Accepted

Need help about how I can get/generate semicore pseudopotentials to be used in Quantum Espresso DFT?

There are many pseudopotential libraries available to choose from. Below is a (most definitely incomplete) list of pseudopotential libraries compatible with Quantum ESPRESSO that are either curated or ...

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