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16 votes
Accepted

What has caused this apparent stagnancy, in the development of more efficient solar cells?

I suspect it's a combination of three factors: First, there's a fundamental limit of the efficiency of solar cells. A solar cell is effectively a heat engine that uses the 6000K Sun as the heat ...
Mark's user avatar
  • 276
6 votes

Geometrical Optimization not converging for a double perovskite quantum dot, using Gaussian

OK, I do not want to be that guy, but I will be that guy. Some general remarks You should plan better your calculation projects. You got 129 SCF cycle calculated in about 3 days. Even if this ...
Greg's user avatar
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5 votes

Geometrical Optimization not converging for a double perovskite quantum dot, using Gaussian

I didn't deal with perovskite before, but I got this problem when I used metal atom in my complex. So, from my point of view, I think your calculation needs more cycles to get converged so what about ...
Abd-Elazeem Mohamed's user avatar
5 votes

Geometrical Optimization not converging, where am I going wrong?

Where was I going wrong- the quantum dot structure was not neutral. Thanks to @AnoopANair, I was able to find the problem. For anyone having a similar problem look at this video - https://www.youtube....
Parmeet Singh EP 066's user avatar
3 votes

Confused About Convergence Values in Quantum ESPRESSO: Seeking Help with Unit Conversion

The atomic unit for energy is the Hartree ($E_h$) and it is equivalent to $4.3597447222071(85) \times 10^{−18} J$. You can get more information about the atomic units visiting the Wikipedia page. ...
Camps's user avatar
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2 votes
Accepted

Confused About Convergence Values in Quantum ESPRESSO: Seeking Help with Unit Conversion

As correctly stated by @Camps, [t]he atomic unit for energy is the Hartree ($E_h$). The linked Wikipedia page in his answer explains what natural constants are assumed to be unity in order to get ...
manju9's user avatar
  • 248

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