I am trying to prepare an input file in the quantum espresso. I want to know how the atomic positions and k points can be described. For example, if I want to do the calculations for Al doped ZnO?
explain your question in brif
01 February 2015 2,639 1 View
When I am trying to find the theoretical value of Fermi energy of TiO2, I got 9.9520 ev (for crystal). Can anyone tell me what is the exact value of TiO2 ?
07 August 2014 6,497 1 View
I have downloaded quantum espresso v5.0.2 and as per the users doc I have installed it. when I am trying to run si.scf.in using pw.x command I am getting STOP 2 in terminal. As I am a new user...
02 March 2014 9,441 2 View
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
Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?
01 March 2021 3,422 3 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
In R-studio, there are many commands of Gumbel package. Arguments are also different. I`m asking about the alpha parameter of the Copula which must be greater than 1. If this is the one used to...
25 February 2021 5,229 3 View
I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....
24 February 2021 4,428 3 View
Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...
23 February 2021 8,012 3 View
To be specific, I want to conduct an IV regression in stata with the following three equations. EQ1: Y1 ~Y2 Y3 X EQ2: Y2 ~ Z1 EQ3: Y3 ~ Z2 Both Y2 and Y3 are endogenous. However, Z1 and Z2 are...
23 February 2021 6,266 3 View
My real system (buck converter) can only take an input of 0 to 1 (duty ratio) and I need to constrain the system so the controller action keeps within this bounds. How can I do this? The code for...
22 February 2021 2,125 3 View
Hi everyone. I am researching droguht effects on soil water drought. I am looking for already implemented functions in R or Python to estimate soil water content from precipitation,...
21 February 2021 2,084 1 View
I have a basic knowledge on Python, R and MATLAB in analysing data. Among those, which is the best and user friendly? Which one should I learn deeply to analyse data?N:B: I want to learn data...
20 February 2021 3,950 15 View