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.
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
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...
10 November 2016 10,183 1 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
I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...
09 August 2024 5,048 2 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
I am working in fungal fermentation of soybean meal and there is bacterial growth in them at times. I am trying to quantify fungal cell counts and bacterial cells; but I haven't been able to do at...
07 August 2024 7,535 4 View
Visual Studio Code (VS Code) has become a popular choice among developers for several reasons: 1. **Free and Open Source**: VS Code is free to use and open source, making it accessible to...
07 August 2024 7,013 4 View
I am not able to get good literature and the physics behind how first these grains and grain boundaries arises out of no where when we make a pellet to study its dielectric properties and then how...
07 August 2024 5,177 3 View
Previously when I co-coluture anti-CD19(FMC63) CAR-Jurkat with Raji with E:T=5:1, Jurkat can eliminate Raji in 24h. However, when I test another CAR construct, although I can dectect totally CD69...
06 August 2024 641 2 View
i have sorted anti-NP specific plasma cells from bone marrow of C57BL/6 mice at certain times after immunization with variable counts and isolated total RNA using TRIZOL method for RT-PCR using...
05 August 2024 8,835 1 View
I need the python code to forecast what crop production will be in the next decade considering climate and crop production variables as seen in the attached.csv file.
05 August 2024 2,977 3 View
I will be with my students collecting seaweed samples in a marine farm and later we will process this tissue for RNA isolation and further sequencing. Does anyone have tips on how to collect the...
04 August 2024 501 2 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