# Tag Info

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 ...

### 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
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
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

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} ...