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 crossing each other.
Advise.
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
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
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
Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...
09 August 2024 7,615 1 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
I am Looking for a Science Journal with good impact factor and low publication cost to publish a review paper. Your suggestions would be appreciated.
06 August 2024 6,796 3 View
What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...
06 August 2024 1,896 1 View
Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...
04 August 2024 8,997 1 View
Any idea about 'International Research Journal of commerce , arts and science? Is it a UGC listed journal? Kindly advice
04 August 2024 7,367 3 View
As authors and academic writers, we usually prepare our manuscript using our own resources. We submit these manuscripts to scientific Journals for peer review and publication sometimes at a fee....
03 August 2024 7,304 2 View
Hello! I have this scale which had 10 items initially. I had to remove items 8 and 10 because they correlated negatively with the scale, and then I removed item 9 because Cronbach's alpha and...
01 August 2024 4,606 7 View
Just bounced on me. Before statistically analysing significant difference, shouldn't we see if data fits normal distribution first? Is 3 replicates enough to testify the hypothesis of normal...
31 July 2024 8,141 13 View
What types of mask designs for metal deposition, to be used in a PVD system, are best suited for perovskite-based solar cells?
31 July 2024 4,835 3 View