Am in search of exchange correlations/pseudopotentials for the latest discovered elements like 113,114,117 and 118....... any leads? Quantum espresso webpage lacks this elements...any site that could be of help
Thank you Baris.....You have really assisted.
I get this type of error when runing bulk silicon. But when i run the 2D and 3D examples on the YAMBO examples, I manage successfully. Why? /\ \ /\ \\ _ \ /"\_/`\/\ `\ /\ _`\ \ `\`\\/"/ \...
07 August 2018 1,766 0 View
Hello all, I am trying to generate the the .intrans file after 2% doping but i cant. I get the following error. Why? Traceback (most recent call last): File...
06 July 2018 1,790 4 View
I am calculating thermal properties in a crystal, i have managed to calculate thermal conductivity, electrical conductivity and seebeck coefficients at varying chemical potentials, how Do i...
05 June 2017 4,712 3 View
I Am to calculate thermal properties and i Need a volume energy relationship. Am using pwscf. Anyone that can assist me overcome this? Most tuitorials Are VASP inclined.
05 June 2017 8,162 1 View
Could you please assist me differentiate the above, more so in insulators. Is there a relationship between thermal expansion and thermal conductivity? eg, one being an inverse of the other?
04 May 2017 2,056 3 View
when I plot the Enthalpy vs pressure graphs for different phases, is it a must that they cross each other?? is that the only way of testing phase transition? I have my graph but they aren't...
02 March 2017 4,766 0 View
I am using thermo_pw for murnaghan fit but if i try the same to elastic constants calculations, it fails? why? what is the best environment it should work in?
11 December 2016 10,136 0 View
Hello everyone, I am running a calculation on Quantum Espresso and am getting the error below, what could be the problem? This run was terminated on: 16:27:35...
11 December 2016 3,473 0 View
Could someone give an explation on VC_relax and relax. Am using Q.E. computer code when do we use each? Consider a unit cell and later on a dopped super cell.
11 December 2016 1,661 0 View
I am trying to get the Band structure of the above compound using DFT but seemingly i presume there is an error on my script. could someone assist in determining the number of bands? or the link...
09 October 2016 831 3 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
Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...
07 August 2024 1,937 1 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
Consider the case of negligible gravity but there is an accelerating reference frame. Its origin traces out a trajectory, or world line, seen in some inertial reference frame. The Lorentz metric...
24 July 2024 1,608 15 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??
19 July 2024 8,571 1 View
Image Processing Algorithms, Quantum Computing.
17 July 2024 7,958 2 View
In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...
17 July 2024 1,398 3 View