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

More Saumyaranjan Panda's questions See All

If opposite charges attract each other, then why do neutrons and protons bind with each other, whereas electrons surround them in an atom?

According to science, like charges repel each other and opposite charges attract each other. But if you observe the structure of an atom, neutrons(neutral), and protons(positive) bind tightly with...

23 November 2020 8,881 7 View

What are the effects of chemical fertilizers on human health ?

Can any fertilizer causes cancer ?

06 September 2020 8,217 11 View

How can one determine the lifetime of a compound if quantum yield is known?

I determined the quantum yield of my compound from fluorescence instrument. So can i determine the total lifetime of my compound from this data?

19 August 2020 521 1 View

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04 July 2020 9,111 0 View

How can i ensure the complete oxidation of graphite before quenching the oxidation process by H2O2?

I am following KMnO4 -H2SO4 reaction media for the synthesis of graphene oxide(GO) by an improved process.

04 June 2020 508 3 View

Can anyone help me to know whether band gap of a semiconductor can be changed by loading dye sensitizer or not?

1- n-type semiconductor has an absorption spectra 2-Dye has an absorption spectra 3- Semiconductor+ Dye has an absorption spectra 4- Can I calculate the band gap of of SC, Dye and SC+Dye using...

27 March 2020 4,222 4 View

What is a multi-label classification and how to use it on classifying text documents?

I want to know how multi-label classification work in detail. At the same time, how does the confusion matrix for multi-label classification is constructed? How does the performance measures such...

28 December 2019 8,065 3 View

What are the Model fit parameters for multigroup analysis in AMOS?

I have used SEM with AMOS for my data for hypothesis testing and the model parameters came out good. I wanted to conduct a multigroup analysis with the same sample by categorizing them into two...

16 December 2019 7,453 3 View

Can I use XBridge C18 ( 3x150mm, 3.5 um) column in a Aquity UPLC system for method development?

I have a UPLC system and XBridge C18 ( 3x150mm, 3.5 um). I am running short of time and cant procure a UPLC compatible column for the time being.

15 December 2019 8,433 12 View

How many different origin of replication (ori) sequences can I have in a plasmid?

Multiple ori sequences pertaining to different hosts are usually present in a plasmid. But how many different ones can I have, without causing problems? If problems do get created, what kind of...

25 November 2019 400 2 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

Why VASP MD Crashes with ALGO = Fast ?

Hi, I'm doing molecular dynamics on a 168 atoms system with a 20 A vacuum. To speed up my calculations, I set ALGO = Fast tag in INCAR, but surprisingly VASP crashes momentarily!. I have done a...

25 January 2021 9,876 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Software for bond manipulation with POSCAR (VASP) files?

I am calculating adsorption energies of molecules on surfaces using VASP. Every time I want to modify the starting configuration of the molecule, I am doing this long process of converting...

19 January 2021 2,624 3 View

Exportation of Effective Potential using DFT on VASP?

Hello! I am a student and I am new to using VASP. My question is when performing DFT, is it possible to export the effective potential (Veff(r)) to be able to use this for calculations in MATLAB...

18 January 2021 9,442 1 View

How VASP perform selfconsistent noncollinear calculations?

Selfconsistent noncollinear magnetic calculations can be done in VASP. I am wondering how VASP update the spin directions at each local site. For molecular dynamics, VASP search the next...

16 January 2021 1,398 3 View

Recognition of Molecules from a file containing molecular dynamics trajectory?

Can anyone recommend a good code/software/implementation to identify the change of molecules (bond creation/break, number of molecules at a given timestep, etc.)? I am currently working with XYZ...

12 January 2021 1,655 4 View

DFT Optical calculation and plotting of Real and imaginary Permittivity.??

Dear DFT Community, i have calculated Frequency dependent optical permittivity of Au using (VASP) my INCAR tag includes LOPTICS=.TURE., my OUTCAR has expected frequency dependent IMAGINARY...

30 December 2020 9,543 9 View

VASP - Convergence Problem?

Dear All, I am new to DFT calculation, and I am using VASP. In a lot of my jobs, the forces are already smaller than the EDIFFG tag that I set in the INCAR, but, the jobs won't stop!!! The jobs...

26 December 2020 1,045 6 View

B. R. Ramachandran

I highly recommend videos from "Nickel and Copper". I have learned several VESTA tricks from him.

https://www.youtube.com/@nickelandcopper5636.

Ahsiur Rahman Nirjhar

You can try this website - https://www.latticemixer.com

Also you can explore pymatgen interface package - https://pymatgen.org/pymatgen.analysis.interfaces.html