17 Questions 7 Answers 0 Followers
Questions related from Hannah Jeniffer
Hi, I use the BoltzTrap code integrated with Wien2k to generate output files for the transport or thermoelectric properties. In the main output file, interpolation.trace, the first column has a...
29 April 2025 1,395 3 View
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 1,888 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 6,313 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 8,508 0 View
How to calculate Curie Temperature in Quantum espresso?
24 July 2023 8,225 1 View
Hi, I am trying to do tetragonal distortion to my FCC crystal lattice in Quantum Espresso. If I give two lattice constants 'a' and 'c' what 'ibrav' should I use? Or is there any other method to do...
24 July 2023 4,595 0 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 3,854 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 2,340 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 3,173 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 1,816 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 5,630 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 6,168 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 7,050 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 1,873 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 9,194 13 View
I am trying to convert a cif file to a Quantum espresso file to do DFT calculations
11 September 2020 1,886 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 10,218 5 View
