Questions tagged [abinit]
For questions about the software package ABINIT
5
questions
8
votes
1
answer
118
views
Citing a pseudopotential
I conduct my DFT calculations using the SIESTA DFT package. For this, I obtained the pseudopotentials from this site which says that they have obtained the data from the Abinit database. However I do ...
- 2,454
5
votes
1
answer
83
views
Convert PSP8 pseudopotential files to UPF format
Is there a way to convert psp8 pseudopotential files (used for abinit) to UPF format (used for Quantum ESPRESSO)? I noticed there is the upfconv.x utility in ...
- 151
5
votes
0
answers
42
views
Kinetic energy cut-off for Gaussian-type orbitals when applying periodic boundary conditions [duplicate]
I have a solid with PBC (periodic boundary conditions) and I want to perform a DFT simulation. I use GTO as the basis. In a paper I read, I can transform the GTO to a Bloch function (crystalline ...
- 261
11
votes
1
answer
141
views
Recommended code to do XAS/XES/RIXS calculations with?
I am a grad student looking to simulate several XAS/XES and potentially RIXS spectra for some strongly correlated metal-oxides. The materials in question will likely require solving the Bethe-Salpeter ...
- 211
9
votes
0
answers
108
views
How to do a Delta SCF calculation using ABINIT? [closed]
I am trying to optimize the crystal structure based on Delta SCF. But I am not so familiar with ABINIT at all. As the ABINIT website do not provide further information. It would be super nice if ...
- 675