All Questions
Tagged with atomic-simulation-environment geometry-optimization
5 questions
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How can i do a variable cell relaxation under the influence of constant field in GPAW?
As a continuation of my previous question, I would like to do variable cell relaxation of BaTiO3 under the influence of a constant electric field. The script I've used is given below:
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- 1,115
3
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1
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ASE GPAW variable cell relaxation
Ive been trying to do a vc relax using GPAW and ASE on the BaTiO3 unitcell. The input file is as below:
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- 1,115
5
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Help regarding Geometry Optimization of a bimetallic surface
I am trying to perform a geometry optimization (GEO_OPT) of a FCC 111 Pt$_{0.5}$Au$_{0.5}$ bimetallic surface (10x10x3) generated from ASE, with a lattice parameter of 3.9 $\overset{\circ}{\mathrm{A}}$...
3
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Making Deuterium POTCAR file for optimization in VASP software
How to make Deuterium POTCAR file? i have Hydrogen POTCAR file.
- 617
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ASE's fmax and FHI-AIMS's relax_geometry bfgs "tolerance". Are they same? [closed]
They look like the same thing, but their definitions are confusing. Additionally, while it's possible to use 'tolerance'< 0.05 in AIMS easily, in ASE, some structures never optimize if you choose ...
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