15 Questions 6 Answers 0 Followers
Questions related from Hannah Jeniffer
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
19 July 2024 1,744 2 View
I am a beginner in Density Functional Theory calculations. I am using quantum espresso but to calculate phonon interactions, thermoelectric and other properties I feel I need to study basic...
10 October 2023 6,241 3 View
Hi, I want to know how to implement TB-mBj in my DFT calculations in Quantum Espresso. Should I modify my input file or should I change my pseudopotentials? If so where can I find the specific...
25 August 2023 8,386 0 View
How to calculate Curie Temperature in Quantum espresso?
24 July 2023 8,159 1 View
What are the parameters to be considered before choosing an element as a dopant for a base material. Particularly, for Metal Oxide nanoparticles, are there any parameters we need to calculate to...
04 March 2023 3,792 4 View
For basic perovskite structure the Goldschmidt Tolerance factor is used to tell the stability of the unit cell. Is there a way to do the same for nanocomposites?
16 February 2023 2,296 2 View
Hi, I am quite new for DFT calculations. Having downloaded the quantum espresso package, I have just done a couple of total energy SCF calculations and Relax calculations. I have read in some...
29 September 2021 3,124 2 View
I have attached a snip of my output file. A part where k points are shown. Under k = (0,0,0) there are many values. I am confused as in what those values represent. Can anyone help?
21 September 2021 1,767 2 View
Is it very crucial to choose an appropriate K path and K points and their step sizes for bands calculation? If so, is there an established way to calculate the k path for every unique structure?...
20 September 2021 5,569 2 View
Have anyone used Yambo codes for implementing GW method? I would like to know how to go about using it. where can I get some useful resources?
02 September 2021 6,115 3 View
I'm looking for datasets for machine learning on materials. I found out that many researchers have calculated some features themselves using DFT. I want to know how to calculate the vacuum...
01 September 2021 7,004 3 View
I am interested to conduct machine learning studies on Shape Memory Alloys. I dont have experimental setup. I would like to collect data collected by people and do a study on them using machine...
14 June 2021 1,820 5 View
I'm getting an error while trying to run a calculation. I have attached the image that has the error message. can anyone help me to sort out this error?
16 September 2020 9,143 13 View
I am trying to convert a cif file to a Quantum espresso file to do DFT calculations
11 September 2020 1,780 4 View
I am looking for data files of Nano Composites. Any form of data, be it XRD outputs, SEM or TEM images or anything. Where can I find them?
29 August 2020 10,113 5 View
