Questions tagged [materials-design]
For questions related to the use of modelling in materials design. Examples include high-throughput calculations to scan for candidates improving macroscopic properties over reference materials.
53 questions
3 votes
0 answers
53 views
Do previous prefix.save files affect new calculations in Quantum ESPRESSO, when run from the same folder?
In Quantum ESPRESSO, can the files generated in a previous calculation (such as the .xml, .wfc, and prefix.save directory from an SCF or vc-relax run) influence a new AIMD or vc-relax run that I want ...
1 vote
0 answers
47 views
Experimental Feasibility of Dual-Absorber Perovskite-Derived Chalcogenide Solar Cells
I am modeling dual-absorber solar cell architectures in which both absorbers belong to the same perovskite-derived chalcogenide family. TCAD simulations (Silvaco Atlas) predict high efficiencies, but ...
3 votes
2 answers
426 views
Why do parallel jobs in Quantum ESPRESSO take longer instead of running faster?
When running parallel jobs in Quantum ESPRESSO using MPI, OpenMP, or a combination of both, I consistently observe that jobs utilizing one or, to some extent, two cores complete faster than those ...
- 143
2 votes
0 answers
59 views
Problem in Xcrysden GUI
When I open Xcrysden in WSL the GUI shows some weird noisy lines, making it difficult to use. Does anyone knows how to fix this?
- 143
3 votes
0 answers
44 views
How to model NiTe2 (011) plane using ASE
I have modeled the (011) plane of NiTe2 using ASE by cutting through bulk ,by the code given below ...
- 804
2 votes
1 answer
227 views
vc-relax calculation on two-dimensional slab
Is performing only a relaxation calculation (calculation='relax') sufficient for geometrical optimization in conducting a density functional theory (DFT) study of ...
- 804
7 votes
1 answer
383 views
Convergence testing in DFT calculation
I have done convergence testing for MoS2 (2x2x1) monolayer structure in the following order: ecutwfc ecutrho k_points After setting these values, I would like to include vdW correction to the system ...
- 804
7 votes
1 answer
308 views
Fcc lattice with two atom basis equivalent to tetragonal lattice?
I am trying to follow this tutorial from the FLEUR DFT code's official website. The tutorial goes over calculating the ground state energies for the ferromagnetic and antiferromagnetic configurations ...
- 153