Questions tagged [abinit]

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6 votes
2 answers

Are there scripts available for AIMD?

I need to determine which of two electrolyte is the best for a hydrogen fuel cell. As far as I understand, the first thing to do is to compute their ionic diffusion coefficient and to compare (the ...
Mjf T's user avatar
  • 61
4 votes
0 answers

Quasi Fermi-Dirac excited carriers Abinit

I am doing a electron-hole pair calculation via adding Quasi Fermi-Dirac excited carriers in Abinit....My structure has only 57 atoms but after one week didn't converge and failed...with ...
Samira's user avatar
  • 41
5 votes
1 answer

Kpt boundaries for cubic supercell

I have a question on how to make a supercell in abinit. I am trying to calculate the EBS of a cubic perovskite supercell (2x2x2 cubic STO). The geometry information can be found on the MP here. I need ...
Marco Di Gennaro's user avatar
4 votes
2 answers

How to get DOS for each iteration?

Do any DFT codes (for example, QE ABINIT, Fleur, ....) provide the availability of getting the DOS that produced by each iteration? If no, so, how can I get them? Thanks in advance!
Bekaso's user avatar
  • 245
8 votes
1 answer

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 ...
PBH's user avatar
  • 2,653
5 votes
1 answer

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 ...
fgoudra's user avatar
  • 151
5 votes
0 answers

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 ...
Suslik's user avatar
  • 271
12 votes
2 answers

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 ...
Haru Fujimura's user avatar
9 votes
0 answers

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 ...
Bo Peng's user avatar
  • 675