What is the difference between CHG and CHGCAR files in VASP?

Mihir Ranjan Sahoo @Mihir-Sahoo-3

20 August 2015 1 1K Report

What is the difference between CHG and CHGCAR files in VASP? VASP. DFT

Mihir Ranjan Sahoo

Thank you very much for your reply.

Badges
Science topic

Similar topics
Correction

More Mihir Ranjan Sahoo's questions See All

Can we mark 'EFL Learners shifting from general digital to AI technologies' as technological transition?

After COVID-19 it has seen that EFL learners technological affiliation has raised. In addition, in the post-COVID period learners started to engage AI technologies like ChatGPT while learning...

08 August 2024 8,964 4 View

How to generate a citation of my paper from ResearchGate?

How we can cite the papers from ResearchGate. I am trying to create citations for this article, Quantum Machine Learning Algorithms for Optimization Problems: Theory, Implementation, and...

08 August 2024 6,690 3 View

Does Anyone have expertise in in vitro transcription and RNA pull down assay?

I am currently working on LncRNA; to know the lncRNA-protein interactions I want to do RNA pull down assay, so I need to design primers with T7 promoter. I need assistance in this regard.

07 August 2024 6,622 1 View

How to fix background error in rietveld refinement of one XRD peak using GSAS-II?

I want to refine one XRD peak of my in-situ xrd but the background is never working good which ultimately fails the refinement. How to refine and adjust the background using GSAS-II

05 August 2024 5,291 2 View

How can I add own Henry coefficients in Aspen Plus?

Hi, i would like to simulate an absorption process in Aspen Plus. I want to use the NRTL model und would like to add some individual Henry coefficients. Is that possible and how?

05 August 2024 2,333 2 View

Why might the impedance values for DI water and 0.1X PBS buffer solution exhibit a decreasing and increasing trend, respectively over time (HP 4194A)?

Hello everyone, I'm encountering an issue with my electrochemical impedance spectroscopy (EIS) measurements and would appreciate some insights. Experimental Setup: Electrodes: Gold interdigitated...

05 August 2024 3,783 2 View

Can usage of AI tools like chat GPT in research work is recommendable ?

AI tools like ChatGPT can enhance research work significantly when used responsibly and in conjunction with thorough human oversight.

05 August 2024 1,842 3 View

Usage of internal standards in LC-MS/MS analysis?

Have you ever seen a LC-MS/MS method uses both internal standards and external standards (in matrix matching purpose) but the concentrations of internal standards are outside the calibration curve...

05 August 2024 3,084 6 View

ANY free software for reconstructing neurons in the microscopic image?

Hi everyone, I am working on brain slices for visualizing a protein in the soma and dendrites, using a fluorescence tag. However, I need a tool (not paid) for reconstruction of the whole neuron,...

04 August 2024 4,725 2 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...

04 August 2024 8,997 1 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

How to build a heterostructure of two materials having different space group?

How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?

27 July 2024 739 2 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 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

How to perform band structure calculation of a bulk, nonmagnetic superconductor with spin-orbit coupling using vasp?

I'm new to VASP and I'm trying to calculate the band structure of a bulk, nonmagnetic superconductor with a tetragonal crystal structure. I'm including spin-orbit coupling (SOC) in my...

09 July 2024 5,641 3 View

Hybrid functional with meta-GGA in VASP?

Long story short, the VASP manual delineates that the metal-GGA could be utilized for hybrid functional with appropriate Fock operator using AEXX tag. However, there are no explicit notifications...

07 July 2024 2,713 3 View

How to calculate Raman Spectra using VASP?

Is there any specific method to calculate raman spectra using vasp?

10 June 2024 872 1 View

How to plot LDOS against distance (Ang) instead of energy?

I am using VASP and vaspkit to plot Local Density of States. I am trying to see the LDOS difference in different position of the structure. How to plot LDOS against distance (Ang) instead of...

10 June 2024 9,014 1 View

Does LORBIT tag affect final energy(E0) when optimizing structure?

When I optimize the structure, there is a difference in energy with and without LORBIT tags under exactly the same conditions. Does anyone know why there is this difference?

06 June 2024 8,887 2 View

How to solve this error messeage,Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8?

Hi everyone, I am doing a VASP calculation, (convergence) and I encounter the error code "Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8". I do not know how to solve it. INCAR: ALGO...

03 June 2024 9,276 2 View