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?
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
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
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
Vertebrates and invertebrates (e.g., arthropods: insects, crustaceans, etc.) have two different neuro-muscular systems given their differential construction: the former have an endoskeleton and...
07 August 2024 648 0 View
There are anaerobic gas pak jars and environment providers in the laboratory that provide anaerobic environmental conditions for the growth of anaerobic bacteria. However, there is no anaerobic...
05 August 2024 4,945 3 View
Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...
03 August 2024 5,358 0 View
What is the role of oxidative stress in toxin-induced carcinogenesis? I am currently researching the impact of environmental toxins on children's health and would greatly appreciate insights from...
02 August 2024 3,174 1 View
I am currently researching the impact of environmental toxins on children's health and would greatly appreciate insights from experts in the field. If you are an expert or researcher working on...
02 August 2024 2,627 1 View
02 August 2024 4,474 2 View
Why microbes are used in environmental engineering and role of microbes in reducing environmental pollution and improving environmental quality?
25 July 2024 5,192 5 View
I am starting to work on this question, with particular reference to what we might be able to learn from countries outside the UK. Of course this topic is huge, and I am breaking sustainability...
25 July 2024 1,545 3 View
In breeding trials, environmental variability can significantly affect the results, making it challenging to accurately evaluate the performance of different lines and hybrids.
22 July 2024 3,961 4 View
This question aims to explore the intersection of artificial intelligence and autonomous vehicle technology. It seeks to identify the key challenges faced in implementing AI for recognition...
20 July 2024 3,469 2 View