Questions tagged [charge-density]

Questions about charge density.

Filter by
Sorted by
Tagged with
5 votes
0 answers
25 views

"Failed" running DDEC6 Atomic Charge when using Palladium (Pd) cluster model

I have a problem with running DDEC6 when I used Palladium (Pd) cluster, the main issue was that there were no DDEC6_even_templered_net_atomic_charges.xyz files came ...
user avatar
  • 51
10 votes
1 answer
398 views

Best software to plot Charge densities

I have obtained cube files of charge density difference using Quantum Espresso. I am trying to plot these as a contour plot in an aesthetically pleasing manner with good quality. I'm aware that ...
user avatar
  • 557
6 votes
1 answer
56 views

How to extract information from Charge Density Different?

I would like to learn more about Charge density different and would like suggestion for how to get any information from the Charge Density Different plots. How accurate it is and if anyone have ...
user avatar
16 votes
0 answers
116 views

Calculating the electrostatic potential of a molecule: what is a good 3D Poisson equation solver? [closed]

I was wondering if anybody can recommend an easy-to-use library/program to solve the 3D Poisson equation $\nabla^2 V(r,\theta,\phi) = \rho(r,\theta,\phi)$ with vanishing solutions at infinity: $$V(r,\...
user avatar
  • 896
7 votes
0 answers
75 views

Why do I get negative charge density values in the core of atoms when I perform DFT calculations with PAW? [closed]

We are all aware of the fact that negative charge densities in the atomic cores are an artefact of Density Functional theory Calculations using Projector Augmented Wave (PAW) method. But what is the ...
user avatar
  • 1,154
2 votes
0 answers
70 views

How to plot a charge density from a CHGCAR file in Python? [duplicate]

I can convert a CHGCAR file on the NxNxN grid into a 3D array of shape (N,N,N) for better handling, if that helps. At the end of the day, I want plot/visualize the ...
user avatar
  • 1,154
6 votes
1 answer
363 views

Can a file in the Gaussian CUBE format be voxelized?

My aim is to voxelize a CHGCAR file. I am trying to build up a workflow to do the same. With the aid of the Matter Modeling community members, I have figured out a way to convert a CHGCAR file into ...
user avatar
  • 1,154
10 votes
0 answers
90 views

Should augmented basis be used for Hirshfeld charges?

I'm calculating condensed Fukui functions to explain the reactivity of my molecules. The manual for Multiwfn suggests using atomic dipole moment corrected Hirshfeld charges for it. However I get ...
user avatar
  • 2,293
6 votes
1 answer
56 views

Where are the atoms located in a charge density calculation using DFT?

The charge density (electron distribution) is calculated self-consistently by employing DFT, so a question arises here: where are the atoms located, or are their positions fixed?
user avatar
  • 1,515
6 votes
1 answer
86 views

How to obtain electron charge density per unit volume about a water molecule using SlowQuant?

@Nike Dattani's answer to How to “get my feet wet” in Density Functional Theory by simulating a water molecule using Python recommends SlowQuant. I've used the install instructions for Linux on my ...
user avatar
  • 1,940
6 votes
1 answer
74 views

Interpreting Critic2 charge analysis in metallic systems

I'm using Critic2 software to perform post-processing of the charge density of metallic alloys. With the charge density obtained from the Self-Consistent-Field calculation (for that I'm using Quantum ...
user avatar
11 votes
1 answer
323 views

Charge density convergence within VASP using spin polarized DFT+U

I am noticing a possible convergence problem in a magnetic $U$ system I am studying. In the OSZICAR file I often see the rms(c) value go to about ...
user avatar
8 votes
1 answer
567 views

What's the difference between charge density and the electron localization function (ELF)?

The following figure is the electron localization function (ELF) for monolayer LaBr$_2$. The ELF is calculated to reflect the bonding character in SL LaBr$_2$. As shown in the figure, ELF shows two ...
user avatar
  • 13.6k
8 votes
1 answer
113 views

HSE06 Starting Guess

In CASTEP, can you start with a converged density for a lower level of theory for a starting guess for HSE06? If you can, what functional is suggested or is it something that will cause more headache ...
user avatar
12 votes
1 answer
457 views

What can we learn by inspecting charge densities calculated with DFT?

The charge density is an important physical quantity obtained from first-principles calculations based on density functional theory (DFT). Much useful information about the investigated materials can ...
user avatar
  • 13.6k
11 votes
2 answers
563 views

Effect of ISYM tag on Partial Density of States (VASP version < 6)

This is from the entry for LORBIT in the VASP Wiki. For LORBIT >= 11 and ...
user avatar
6 votes
1 answer
93 views

Charge density wave and band inversion

Is there any connection between charge density wave and band inversion? Or is there any system in which band inversion follows the same mechanism as the CDW? I am just trying to find a connection ...
user avatar
  • 641