What are the ways to measure Curie Temperature using ab-initio techniques(in VASP) or Green's Function based method?

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I am unable to get the scattering parameters of mentioned structure in CST Simulation?

Greetings everyone. As i am trying to simulated the reported work of SPP TLs. The ultimate goal is to measure dispersion curves. But at this stage, i am unable to get the s-parameters. Actually i...

03 November 2020 6,317 11 View

How we can measure the Salt level/concentration in the field? or how we can measure the pH of soil in field?

I am visiting different high salt effective areas to collect plant leaves and soil samples. Before sample collect i must want to know the pH on soil. Is their any rapid fast and reliable method to...

25 October 2020 3,732 2 View

What Criteria to consider in PLS SEM Construct reliability and validity?

Hello, I am currently investigating some reflective research models with SmartPLS and had a few questions about checking the Construct reliability, validity and discriminant validity. Can i...

04 September 2020 9,790 3 View

Measuring laser intensity in PPFD (Photosynthetic Photon Flux Density)?

Hi, I run my experiment with either red or green laser and I use the PPFD meter to measure the intensity before my experiment. Does it make any sense for monochromatic light? What would be the...

26 July 2020 1,095 1 View

How to reduce intensity of Low Power Laser?

I am using following laser for microscopy. https://www.picotronic.de/picopage/en/product/detail/id/672 Although it is already low power pointer laser I still need to reduce its intensity. I...

13 July 2020 4,655 18 View

Sample size calculation based on hospital population?

hi, if we are doing a single centered study, can we estimate/calculate sample size based on patients in that hospital? e.g i want to conduct a research on stroke patients. so my population will...

22 June 2020 5,217 5 View

What does it mean if the status date changes while the status remains "Editor Assigned"?

After getting a minor revision, a revised version of manuscript was submitted three months ago to a reputed journal. The status changed to " Editor Assigned" after two days. The status date...

07 June 2020 3,462 8 View

How can I import a user subroutine into Abaqus component in Simulia Isight?

For optimization my material parameter I use Isight software. I have an input file that simulates the material model via UMAT subroutine. How can I import this inp. file in the Abaqus component of...

14 May 2020 3,552 3 View

Has anyone compiled a list of Call for papers on COVID-19 ?

The scientific community has been efficient in response to the fight against COVID-19 with research in multi-dimensional fields ranging from virology to artificial intelligence. We need a list of...

14 May 2020 3,636 12 View

How can I get dataset of 5G cellular network with parameters like user distance from BS, Time taken, etc?

I need a dataset for classifying users based on distance and time taken ( with delay spread). So I'll be happy if I get some suggestions or existing datasets. Thanks in advance.

24 March 2020 9,012 8 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

What will happen when we assume an upper bound of OFV lower than the global minimum OFV ?

if we assume 20 is the upper bound of an objective function (OF) based on permutation a square matrix (nxn) , The minimum value of the OF=22, then we run a random operator to compute the OF by...

14 February 2021 6,056 5 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

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 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

Best loss function for special classification problem in neural networks ?

Hello, I've build a Conv1D model to classify items into 6 categories (from 0 to 5). (simplified example) I use therefore a CrossEntropy loss function that penalizes the errors with high...

19 January 2021 3,199 1 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

Dibya Prakash Rai

You have to calculate exchange energy first.

Junaid Jami

Dibya Prakash Rai How do I do at? Can you please help?

Ramesh Paudel

Follow this article

https://doi.org/10.1002/qua.26417

I am interested in calculation of the exchange interactions and a step to step guide in doing so. Can you provide any video or some tutorial? Ramesh Paudel Dibya Prakash Rai

Sufyan Naji

Have look at the following articles :

1- https://www.researchgate.net/publication/257218572_Monte_Carlo_study_of_phase_transitions_and_magnetic_properties_of_LaMnO3_Heisenberg_model

2-https://www.researchgate.net/publication/260337776_Adsorption_of_Co_and_Ni_on_Graphene_with_a_Double_Hexagonal_Symmetry_Electronic_and_Magnetic_Properties

https://www.researchgate.net/publication/259542196_Electronic_and_Magnetic_Properties_of_Iron_Adsorption_on_Graphene_with_Double_Hexagonal_Geometry

https://www.researchgate.net/publication/260723673_First-principles_study_of_the_magnetic_stability_and_the_exchange_couplings_of_LaMn2O5

Junaid Jami calculate FM-AFM eneregy energy difference.