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9 votes
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How to process electron-density data from a CHGCAR for better handling?

I know this was long ago, but for those that find the same problem in the future, the sisl python package might be useful. It has a generic ...
Pol Febrer's user avatar
9 votes
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Which software is suitable for visualizing the electron wavefunctions in a crystal?

The sisl python package might be useful to you. It has: Tools to build hamiltonians with user-defined basis orbitals. A very high level API to visualize the most ...
Pol Febrer's user avatar
8 votes
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How to generate a 3D electron density surface from fchk file using GaussView 6 without Gaussian

Finally found the solution: After optimizing the structure I needed to generate an electron density cube like this: ...
el-rapho's user avatar
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8 votes
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What is the format of the electron-density data in a CHGCAR file?

From the Vaspwiki, the CHGCAR file writes out the density using this Fortran snippet: WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,NGXF),NY=1,NGYF),NZ=1,NGZF) Basically, this ...
Tyberius's user avatar
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6 votes

How to process electron-density data from a CHGCAR for better handling?

While its technically more of a direct programming question at this point (since you don't necessarily need to know the source of this data to parse the format), this can be done fairly easily with ...
Tyberius's user avatar
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5 votes

Can I have a bond formed for only one spin?

Yes, see e.g. the hydrogen molecule cation.
Susi Lehtola's user avatar
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5 votes
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Molecular orbital values on grid points in PySCF?

You can evaluate molecular orbitals on a grid by first evaluating the AOs on the grid with ao = mol.eval_gto('GTOval', coords) and then contracting with the ...
Susi Lehtola's user avatar
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5 votes
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One-to-one correspondence between electron density and external (Coulomb) potential

This situation does not contradict the Hohenberg-Kohn theorems: the same density values provided different potential values or the same potential values provided different density values. The first ...
wcw's user avatar
  • 1,893
5 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 ...
elutionary's user avatar
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4 votes
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How to properly compute volume bound by surface with uniform electronic density, from data in a cube file?

Your solution is fine in principle, but skirts over a problem in the data: the volume enclosed by the 0.001 boundary is not enclosed within the bounds of the grid a.k.a. watertight! You can generate ...
lewiso1's user avatar
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4 votes
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What do we get by integrating over the charge density data of a material system calculated with DFT?

The integration of the charge density over the entire system gives you the total charge of the system. This value should be equal to the total number of electrons in the system, accounting for both ...
Jaafar Mehrez's user avatar
4 votes

Comparing 3-D quantities (e.g. electron densities)

If your CUBE file has the basis set info included, you can use the Multiwfn software. From the program site: Outputting all supported real space functions as well as gradient and Hessian at a point. ...
Camps's user avatar
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3 votes

Can a CHGCAR file be converted into a CIF file?

While a CIF is not a suitable file format for handling volumetric charge density data, you may find Henkelman's chg2cube.pl script to achieve what you're looking for. It will convert a VASP CHGCAR ...
Andrew Rosen's user avatar
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3 votes

Is this method of obtaining only the exact "other" densities, and no other properties w.l.o.g, correct?

In general, no. Consider an infinitely stretched dihydrogen molecule, in its ground (singlet) state. Obviously the HOMO is the in-phase linear combination of the 1s orbitals of the neutral hydrogen ...
wzkchem5's user avatar
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2 votes
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What kind of self-consistent field (SCF) density representation is this?

That is clearly an excerpt of a formatted checkpoint file from the Gaussian program, where the density matrix $$ P_{\mu \nu} = 2 \sum_{i\rm{ occ}} C_{\mu i} C_{\nu i}$$ which is symmetric $P_{\mu\nu} =...
Susi Lehtola's user avatar
  • 19.8k
2 votes

What is the format of the electron-density data in a CHGCAR file?

VESTA can understand the data format of CHGCAR outputted by VASP. You just need to move <...
Jack's user avatar
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