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Achintha Ihalage's user avatar
Achintha Ihalage's user avatar
Achintha Ihalage's user avatar
Achintha Ihalage
  • Member for 3 years, 11 months
  • Last seen more than a month ago
  • London, UK
19 votes
1 answer
2k views

Difference between potential energy, free energy and Coulomb energy in solid state physics

18 votes
1 answer
1k views

What are the ways to ensure thermodynamic stability of a DFT modelled new structure?

18 votes
1 answer
1k views

Ab initio molecular dynamics to check material stability at finite temperature

15 votes
3 answers
288 views

What ab initio methods are better suited to modelling disorder in materials?

13 votes
4 answers
1k views

How to analyze the space group of a relaxed structure that has fractional site occupancies

13 votes
2 answers
557 views

High throughput tool to quantify the similarity of crystal structures?

12 votes
1 answer
444 views

How does the atomic arrangement look like in a compound that has partial/mixed site occupancies

11 votes
1 answer
258 views

How would you report the lattice parameters of an alloy, modelled using a supercell

9 votes
2 answers
313 views

Is there a possibility to change the initial crystal system during full geometric relaxation?

7 votes
2 answers
469 views

Why is there a large discrepancy between calculated frequency dependent dielectric function and experimental measurement?

7 votes
1 answer
4k views

Atom legend in VESTA