New answers tagged quantum-espresso
-1
votes
Optical proprieties with Quantum espresso
could you plz show me the scf and nscf files.
Thank you
- 41
2
votes
MPI error in Quantum ESPRESSO during optimization of particularly large molecules
The comment by Pie86:
"Try adding the option -ndiag 1 when running pw.x. It disables parallel diagonalization that raised similar problems in versions <= 7.1 (see gitlab.com/QEF/q-e/-/blob/...
3
votes
Why are my HPC calculations not running in SLURM?
"I still didn't see an output from my calculations from the HPC."
This is because your jobs had not yet started. I can see this based on the squeue ...
- 33.6k
3
votes
Bader charge calculation in Quantum ESPRESSO DFT
As far as you have correctly obtained the charge density files, the procedure is straight forward.
I will assume that you have the all-electron density and the valence electron density. If not, then ...
- 893
3
votes
Accepted
Spin-orbit coupling and lattice constant
It's hard to tell without any information about the material, but it could be a feature. It is known that transition metal compounds can have an involved interplay between spin-orbit coupling and the ...
- 4,711
3
votes
Adsorption of Li on GeC (optimization problem)
The adsorption energy of Li or K atoms on a GeC sheet is influenced by several factors, including the electronic structure, bonding interactions, and surface reactivity of the materials involved. If ...
- 893
4
votes
How to calculate the charge density using Quantum Espresso?
In recent versions of Quantum ESPRESSO (I'm looking at 7.2), you likely already have a charge density file written. Inside your ...
- 776
0
votes
How to read UPF pseudopotential for ultrasoft pseudopotential simple in a fortran program
For now, the UPF standard is defined on Quantum ESPRESSO's website. Looks like the documentation is for an XML-like format, but it will be (or has already been, ...
- 776
11
votes
Accepted
Fermi Energy in Band Structure
In electronic structure calculations of finite systems, there is a well-defined energy scale: 0 is the vacuum energy, and any electron with positive energy is unbound.
For materials, the story is ...
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2
votes
Recommended code to do XAS/XES/RIXS calculations with?
Adding to wzkchem5's answer, you might also consider using Quanty. The program is a many body script language based on Lua that allows you to calculate XAS, NIXS and RIXS spectra, among other things. ...
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