What is the best computational package other than VASP for the calculation of magnetic Skyrmions in chiral molecules?
i am unable to interpret why its increases in start as shown in figure
11 August 2024 2,179 1 View
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 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
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
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
A Markov-like Model for Patient Progression" Markov Chain Monte Carlo (MCMC) Markov Chain Monte Carlo (MCMC) is a powerful computational technique used to draw samples from a probability...
05 August 2024 10,079 0 View
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
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
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
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
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
Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 1 View
How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?
27 July 2024 739 2 View
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
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
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
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
Is there any specific method to calculate raman spectra using vasp?
10 June 2024 872 1 View
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
And if the purpose of use is achieved, what do we benefit from it?
09 June 2024 9,189 1 View