16 Questions 20 Answers 0 Followers
Questions related from James Sifuna
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? /\ \ /\ \\ _ \ /"\_/`\/\ `\ /\ _`\ \ `\`\\/"/ \...
08 August 2018 1,718 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...
07 July 2018 1,751 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...
06 June 2017 4,671 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.
06 June 2017 8,119 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?
05 May 2017 2,007 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...
03 March 2017 4,726 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...
12 December 2016 3,427 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?
12 December 2016 10,090 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.
12 December 2016 1,609 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...
11 November 2016 10,136 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...
10 October 2016 783 3 View
I am calculating the bulk modulus for a certain perovskite and I get different values of B at different pressures.... I presume my structure is porous.....Is there a relationship between porosity...
04 April 2016 4,501 6 View
in an XRD pattern graph, we have 2 theta in the x-axis...why not just theta??
04 April 2016 9,607 3 View
Kindly make me understand as to why the density of the nucleus is not uniform. i.e the density dropping relatively. Kindly add any supporting articles. Sifuna
01 January 2016 8,953 2 View
Kindly make me understand why increasing the number of K-Points slows down the scf calculation. I am taking alot of time at 8 8 8 compared to 4 4 4
01 January 2016 9,236 1 View
Q- Carbon is termed to be harder than diamond. Scientists in America achieved this in 2015. So, my questions are? 1. how different is it from the natural carbon?? 2. how is its structure like? i.e...
12 December 2015 6,987 0 View
