Hello,
when making calculations using Burai Quantum Espresso, this message appears
Try setting Core =1 and Threads =4 in Job prompt and run again. Check the attached image for visual clarification. Ignore Threads =12.
The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...
01 March 2021 2,272 4 View
I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...
28 February 2021 6,282 9 View
Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...
17 February 2021 2,383 3 View
Recently, I've been selected for an ICTP program named Physics of Complex Systems. But, I have a keen interest in Particle Physics & Quantum networks. As statistical mechanics involved in...
11 February 2021 699 3 View
At first, I did the scf run then nscf run followed by another run with calculation set to "bands'. And finally, using command bands.x < example.in > example.out to post-process the data, I...
10 February 2021 7,970 2 View
Does anyone know of applications of multiple sums of a sequence? I know of the Multiple Zeta values (which is a multiple sum of 1/N^s). This has multiple applications in quantum physics, QED,...
08 February 2021 8,047 12 View
A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...
19 January 2021 9,883 3 View
Hi why we are using refractive index of solvents when calculating quantum yield in solvent. What is the effect of refractive index to quantum yield?
17 January 2021 8,848 5 View
I have tried BoltzTrap, and EPW but I'm not sure whether Boltzmann Transport Equation is a right approach for a complex system (semi cond. + an Oxide layer or even the semiconductor itself). Also...
11 January 2021 4,597 4 View
There are different nanostructures of silicon like nanotubes, QDs and silicene. I need to know what are the 'green' or other effective methods for preparing them..please share the procedures of...
10 January 2021 3,418 1 View