Questions tagged [energy-conversion]

Questions related to energy conversion in systems such as solar cells.

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4 votes
2 answers
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Confused About Convergence Values in Quantum ESPRESSO: Seeking Help with Unit Conversion

I'm using Quantum ESPRESSO in my calculations. And I'm a bit confused about the convergence for energy between two consecutive steps and the force allowed on each atom. In my input file, I retained ...
Camilla's user avatar
  • 2,119
2 votes
0 answers
177 views

CP2K geometry optimization SCF takes 3000s for a step [closed]

I am new to CP2K and doing a geometry optimization for a cluster. At the beginning everything looks good, each SCF step takes about 13 seconds, the energy drops quickly and the convergence looks like ...
Jessie A's user avatar
8 votes
2 answers
289 views

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

I am trying to optimize the geometry of a Cs4CuSb2Cl12 Stoichiometric Quantum dot and I have checked the input multiple times, but the opt+freq calculation is not converging. The quantum dot has about ...
Parmeet Singh EP 066's user avatar
11 votes
1 answer
329 views

Geometrical Optimization not converging, where am I going wrong?

I am trying to obtain the optical properties of ZnSe Quantum Dots, the problem is that my geometrical optimization is not converging. I used VESTA to create the structure(there is a photo in the ...
Parmeet Singh EP 066's user avatar
28 votes
1 answer
283 views

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

The NREL solar cell efficiency chart tracks the efficiency of research-level photovoltaics since 1976, and the most up-to-date version is presented below (it was updated in April 2020). 3-J (3-...
I have no free time anymore's user avatar