Questions tagged [optimization]

For questions related to theory or application of optimization techniques in matter modeling.

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3
votes
1answer
87 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
83 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
286 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
520 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
802 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 ...
16
votes
2answers
122 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 ...
10
votes
1answer
95 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–...
25
votes
0answers
265 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 ...