What is the difference in electrostatic potential calculation done by hirshfeld surface and without hirshfeld?

19 October 2019 0 3K Report

I have calculated the electrostatic potential in crystal explorer17 software by two methods viz. using hirshfeld surface and without hirshfeld surface. I have observed the difference that the potential images generated are different. But, what is the significant difference in both of them?

Badges
Science topic

More Utsav Garg's questions See All

Why is electronic energy 0.000 for liquid crystal compounds and is invariable with temperature in Guassian 09 software?

Are there any suggestions or insights you can provide to help address this problem

06 August 2024 1,443 2 View

How to select a remapping technique for different type of variables?

I am working with temperature, precipitation data (0.1 degree from CDS store) and population density data (2.5 min from SEDAC) and often have to change the resolution of either data to achieve a...

29 May 2024 9,650 2 View

How to develop Dam break hydrograph for input in hec-ras for unsteady flow data?

I want to perform dam break simulation in hec-ras for flood inundation mapping but don't know how to make inflow hydrograph for input to hec-ras.

04 May 2024 1,022 0 View

How can I distinguish glacier and snow for glacier mapping for a catchment?

I used NDSI for month of december in ArcGIS for glacier mapping but I cant distinguish between glacier and snow. I want to do glacier mapping for a catchment to study the glacier retreat. So can...

04 May 2024 6,624 1 View

How do I solve the "gmx anaelig command facing Segmentation fault (core dumped)" error in gromacs?

I gave this command - gmx anaelig -v eigenvectors.trr -f md_0_10_center.xtc -s md_0_10.tpr -n index.ndx -comp comp.xvg -2d 2d.xvg -b 34 -tu ns -first 1 -last 2

27 January 2024 1,775 2 View

Which Polarisation is better?

Polarisation in Piezoelectrics The more the better or the less the better?

12 November 2023 8,099 0 View

What statistical approach is used for paired sample study design in MetaboAnalyst?

For unpaired sample test, t-test or ANOVA is used to compare differences between groups. What statistical approach is used for paired samples in MetaboAnalyst?

15 September 2023 8,567 1 View

I got larger particle size using TEM than DLS, although there is no aggregation as shown in TEM image then what could be the reason behind it?

Particle size by tem found to be 350 nm while dls give size of 200 nm, what could be possible reason?

06 August 2023 9,018 6 View

Which is a better hysteresis loop?

Hey All!! While performing the comparative analysis of different piezoelectric materials, I landed on a situation to compare the Polarization Strength and Electrostrictive Strain Tensor...

17 July 2023 9,314 0 View

Which is a better hysteresis loop?

Hey all! I am trying to compare different materials (piezoelectric material oxides), to understand their polarisation (vs Electric Field) and Electrostrictive Strain Tensor (vs Electric Field)...

16 July 2023 6,230 0 View

How to understand this crystallographic phenomenon of low temperature crystals in zeolite?

During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...

06 August 2024 726 3 View

Can anyone explain why there is not any color bands in the middle portion of the tensile coupon?

Details of the Analysis. Static Analysis Composite Layup Continuum Shell Elements FRP Material (Elastic and Hashin Damage)

03 August 2024 8,538 4 View

Why Powder XRD is performed after cruhsing a crystal if Single Crystal XRD analysis of the same crystal has been performed already ?

What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?

30 July 2024 6,261 4 View

How to know the b axis of a single crystal?

How to apply magnetic field parallel to b axis of any crystal

29 July 2024 4,083 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Why might I be observing hysteresis in my stress-strain curves when using the Mohr-Coulomb model, despite not applying dynamic loading?

While working on caisson foundation, I applied static vertical load

25 July 2024 9,357 1 View

Is it possible to run the AIMD within a system using virtual crystal approximation (VCA)?

I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...

19 July 2024 6,569 3 View

What is the angular difference between two sets of Euler Angles?

Let's say I rotate a hexagonal crystal using Euler angles (φ1, φ2, φ3); and rotate another similar crystal using Euler angles (ψ1, ψ2, ψ3). What would be the angular difference between the final...

17 July 2024 5,582 1 View

How we can make this(as in figure) type of crystal structure (any software)?

I want to make this type of structure. Can anybody recommend the application for this?

15 July 2024 5,864 2 View

How to use stress and displacement results from 1st stationary simulation as initial conditions for 2nd eigenfrequency simulation in COMSOL?

Dear All, I am trying to define the dispersion curves of a periodic unit cell in COMSOL Multiphysics with prescribed displacements. I am using two separate studies: - Study 1: Stationary, with...

13 July 2024 7,855 1 View