Questions tagged [charge-density]
Questions about charge density.
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Is there any relation between electride and an electron localization function (ELF)?
I would like to know if there is any correlation between the ELF values with materials in the electronic phase, versus with the electride phase?
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2D charge density contour plot (how to get arbitrary 'Z' values in the plot using python)
I need to generate a contour plot from a file (named abc.gnu) which has X, Y and Z columns of data. It has 1000000 rows of data. I have got the contour plot with a python code (shown at the end). What ...
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|psi|^2 calculation (1D) for diamond structure silicon not showing full dataset for all bands: Quantum Espresso
Dear Quantum Espresso users,
I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that ...
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"Failed" running DDEC6 Atomic Charge when using Palladium (Pd) cluster model [closed]
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 ...
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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 ...
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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 ...
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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,\...
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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 ...
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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 ...
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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 ...
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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 ...
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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?
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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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 ...
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