Questions tagged [optimization]

For questions related to theory or application of optimization techniques in matter modeling. If your question is about a specific type of optimization like geometry optimization, we have the "geometry-optimization" and "geometry" tags. Another related tag is the "numerical-convergence" tag.

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6
votes
2answers
88 views

Relation between lattice parameter and energy for relaxations

We have been wanting to do relaxation of lattice parameters as a function of the energy. I want to know the mathematical expression for this, and also the theoretical background related to this method....
10
votes
1answer
95 views

What's the Theory Behind Nudged Elastic Band?

I'm interested in doing some calculations to model the interstitial addition of nitrogen into a structure and I'm thinking of using Nudged Elastic Band to do it. From what I have read you start with ...
5
votes
1answer
105 views

What's the Difference between Lattice Statics and Lattice Dynamics?

For example, in something like the General Utility Lattice Program, you perform structural optimisation and then use phonons to calculate properties like elastic constants etc. The latter part seems ...
3
votes
1answer
134 views

How to do lattice optimization, encut optimization and Kpoint optimization in VASP?

What is the procedure to do lattice optimization, encut optimization and kpoint optimization in VASP? Thank you in advance.
4
votes
1answer
84 views

How much energy difference could be used to distinguish optimized results from different initial geometries for the same structure?

Is there a threshold? Could I say that my final geometries are the same with 'energy difference = 0.05 meV/atom' ?
8
votes
1answer
373 views

How to extract lattice constants a and c from relaxed hexagonal structure using VASP?

Taking a bulk WS$_2$ (bilayer) structure and relaxing it with ISIF=3 and IVDW=10 (DFT-D2 method) using the VASP code. Then ...
17
votes
2answers
2k views

What is the cutting edge for open-source Force-Field generation?

The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions ...
13
votes
2answers
537 views

How much does the initial geometry affect the final geometry in optimization calculations?

This might be a stupid question but to what extent will the initial configuration of a bulk phase geometry optimization calculation affect the final geometry? Most places say to start with ...
15
votes
2answers
849 views

What exactly is the "Optimizer" in CP2K geometry optimization?

I'm just now starting to use the program CP2K, and I am having trouble understanding the difference between the optimizer options (CG, BFGS, LBFGS). I have seen ...
17
votes
2answers
141 views

Is it necessary to optimize structures obtained from a cif file?

Crystallographic Information Files (CIF) are, in general, obtained from experimental measurements. Since the information originated from real samples, is it mandatory to relax the structure in order ...
11
votes
1answer
104 views

Hexagonal lattice optimization

I have downloaded POSCAR file for "WS2" from "materials project website". I want to do lattice optimization, draw "Energy versus lattice parameters" curves, and calculate Bulk modulus through Birch–...
28
votes
0answers
306 views

Where/when did the fields of Operations Research and Spin Physics or Molecular Dynamics begin to cross-pollinate?

Operations Research is a field of mathematics in which optimal or near-optimal solutions are sought for complicated problems. In the modeling of materials, we often optimize Ising models, in which the ...