Skip to main content
6 votes
Accepted

Citing a pseudopotential

Other answers are most welcome, but here I will outline the process through which I went to find a reference that you can cite for a hydrogen pseudopotential. Hopefully this will help you find ...
Nike Dattani - No Free Time's user avatar
6 votes

Recommended code to do XAS/XES/RIXS calculations with?

The computational chemistry software ORCA (requires the registration of an account, although both registration and the software itself is free for academic users; for a tutorial that is viewable ...
wzkchem5's user avatar
  • 9,670
6 votes

Are there scripts available for AIMD?

Just adding to Tyler Sterling's excellent answer, there is also the CASTEP plane-wave DFT program, which is free for academic use (in fact any non-commercial use) and has quite a lot of MD ...
Phil Hasnip's user avatar
  • 8,132
6 votes

Are there scripts available for AIMD?

I see you used the the tag 'abinit' so I assume you want to do AIMD with abinit. Abinit's documentation is incredible and you should be able to make a lot of progress by looking there! See e.g. the ...
Tyler Sterling's user avatar
4 votes
Accepted

How to get DOS for each iteration?

Since FLEUR was mentioned in the question I give an answer for that DFT code... In FLEUR we distinguish between SCF calculations and calculations on the DOS for a density that is already available. In ...
Gregor Michalicek's user avatar
4 votes

How to get DOS for each iteration?

Usually, the density of states (DOS) is calculated for the converged SCF calculation. However, to address your unique goal you might try TURBOMOLE. Since you mentioned QE, ABINIT, etc. I assume you ...
XYZ CIF's user avatar
  • 41
3 votes
Accepted

Kpt boundaries for cubic supercell

Ciao Marco! Once you make the supercell the reciprocal lattice vectors are divided by 2 (or whatever factor) automatically. The kptbounds are in reduced coordinates so no need to change the bound. ...
matthieu verstraete's user avatar
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. ...
manju9's user avatar
  • 248
1 vote

Convert PSP8 pseudopotential files to UPF format

You can take a look here about how to generate UPF pseudos using the software ld1.x that is part of QuantumEspresso. In principle, you will need an input file with ...
Camps's user avatar
  • 23.6k

Only top scored, non community-wiki answers of a minimum length are eligible