I have tried using the software VAMPIRE to simulate curie temperature, but I am not being able to do it correctly for some reason. Can anyone please tell me how to do it just by using Python or some other programing language?
Hello everyone, I want to learn about high-throughput DFT calculations, but I have no idea so far where to start or what tools to use. I want to learn it from scratch. Any suggestions (papers,...
12 May 2024 3,753 3 View
Hello, My alloy system shows positive and negative Berry curvature peaks along the high symmetry k-points. All the peaks correspond to near degeneracy of the bands and avoided crossing. What...
24 April 2024 9,737 0 View
I have metabolomics data from a non-targeted approach normalized with internal standards. I have calculated the p-value (t-test), VIP score, and fold change. For that, I transformed the data (each...
23 March 2024 9,663 1 View
Hello everyone, I have been doing some berry curvature calculation using Wannier90 and extracted this plot. What could possibly be the reason for such a high value of barry curvature. Note : my...
13 November 2023 7,209 0 View
Dear experts, I am running postw90.x to calculate AHC but the run gets stuck in reading Distance to Nearest-Neighbour Shells. I have tried running it with parallel as well as serial executable. I...
30 July 2023 9,901 0 View
Hello everyone. I am new to quantum espresso and trying to do band structure calculations. I have done the same band structure calculation using VASP. In VASP we can set the KPATH...
23 July 2023 3,889 2 View
Dear all, I am pretty new to Quantum Espresso and Wannier90. After finding out the bandstructure of my system using QE, I am trying to find out the wannier interpolated band structure, but these...
12 July 2023 2,943 8 View
I am trying to find out the topological hall effect for my system of study. I currently have no idea about the process and what software packages to use. I know that we can find the anomalous...
11 April 2023 695 2 View
Hello everyone, I am getting this error while running a non-collinear calculation in VASP. My MAGMOM tag does not exceed 255 characters. I have a total of 16 atoms (4+8+4) in my POSCAR file. Here...
28 September 2022 8,470 1 View
As I am trying to dissolve Barium Nitrate in Lemon Juice, I am facing some difficulty like it's not completely dissolving still; some 20 to 15% will be there in the bottom of the beaker.
21 October 2021 8,749 3 View
I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...
10 August 2024 7,429 2 View
"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....
10 August 2024 8,621 1 View
Hello everyone, I recently submitted an article to Geotechnical Engineering (Proceedings of the ICE), and the current status has been listed as "EiC Pre-assessment: Ready" for the past 20 days. I...
10 August 2024 6,493 1 View
Hello everyone, I am currently developing a thesis proposal and would appreciate your input on its viability and how to effectively carry it out. My proposed topic is: "Does the perceived threat...
10 August 2024 8,992 0 View
Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...
09 August 2024 7,615 1 View
Request Python code from this article : Gender equity of authorship in pulmonary medicine over the past decade. THANKS!
08 August 2024 6,242 2 View
Who will bear moral responsibility for the deaths of thousands of people in the event of an earthquake? Weeks and months remain before the onset of strong earthquakes that bring death to...
08 August 2024 6,134 12 View
I read an interesting article from Christensen (2007): A Monte Carlo approach to unidimensionality testing in polytomous rasch models. But do you have some further thoughts or maybe other...
08 August 2024 4,245 0 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
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View