CP2K output for ELI-D calculation

[Vasyl Stotskyi]

Dear users/developers of CP2K,

I want to use CP2K calculations for ELI-D calculations (maybe the name of DGrid software is more well-known). To calculate electron localizability indicator based on D-restricted partitioning (ELI-D), I need two files: electron density .cube and electron density gradient .cube. How to obtain the first one is written in the manual. The problem is with the 2nd one. Due to the manual (7.1 version), I can print out an electron density gradient (laplacian of rho) only in case of SCCS model DFT calculations.

I wish to know how to print out an electron density gradient .cube file (if it's possible) in CP2K without solvation model implementation in my calculations.

Thanks in advance for your help.

Best regards,

Vasyl

[Vasyl Stotskyi]

Dear all,

Is it actually possible to make ELI-D analysis with CP2K?

In CRYSTAL 14, there is an option RDFMWF in properties block, which allows to get human readable .wfn file (fort.98 format):

"

One-electron properties and wave function analysis can be computed from the SCF wave function by running properties. At the end of the SCF process, data on the crystalline system and its wave function are stored as unformatted sequential data in file fort.9, and as formatted data in file fort.98 . The wave function data can be transferred formatted from one platform to another (see keyword RDFMWF, page 213). The data in file fort.9 (or fort.98) are read when running properties, and cannot be modified. The data include:

1. Crystal structure, geometry and symmetry operators.

2. Basis set.

3. Reciprocal lattice k-points sampling information.

4. Irreducible Fock/KS matrix in direct space (Unrestricted: Fα, Fβ).

5. Irreducible density matrix in direct space (Unrestricted: Pα+β Pα−β).

"

In one of articles, I found that ELI-D analysis with CP2K can be performed in Turbomole (https://www.zora.uzh.ch/id/eprint/99015/7/CP_2014_433_22.pdf). However, is it safe way to use different basis set and exchange potential to do topological analysis? I am MSc student, so I may be not experienced enough, but it seems as not the right way to do that.

It's left 6 years since article publication and as I understood, developers already have implemented ELF analysis in CP2K code, which is related to ELI-D analysis,  and I hope CP2K can print out files required for ELI-D analysis (electron density and its laplacian in .cube file formats or human readable .wfn/fort.98 files). Due to manual it's not clear for me, if ELI-D analysis is possible externally (it's no internal one) with some of CP2K "PRINT" options. I knew that I may ask about options not implemented yet, so, please, clarify this for me. If I can't use CP2K as better alternative to CRYSTAL, I will keep working with CRYSTAL.

If you know how to get .wfn file in human readable format with information mentioned above or how to printout laplacian of electron density in .cube file, please, let me know.

If you are one of cp2k developers and you know that it's impossible in 7.1 version, please, let me know about this as well.

Thanks in advance for your help.

Best regards,

Vasyl

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