6 votes

Advice on converging a restricted open-shell DFT (rob3lyp/LANL2DZ) single point Gaussian09 calculation for a triplet spin-state molecule?

Before introducing solutions to solve this problem, let us analyze unnecessary keywords: pop=full IOp(3/33=1) use=L506 does not affect the SCF convergence at all, ...
jxzou's user avatar
  • 646
4 votes

How to create an input file for band calculation

A general idea is: Determine the crystal symmetry of your system. Select the path between high symmetry points to calculate the bands (follow one of these links: 1, 2, 3 or read this paper). Use a ...
Camps's user avatar
  • 22.3k
3 votes

How to create an input file for band calculation

Using Quantum ESPRESSO, you can follow one of several routes to calculate the band structure of your material. The number of input files depends on the specific path that you follow. All routes have ...
Abdul Muhaymin's user avatar
2 votes

How to select the projections and inner/outer window for Wannier90 calculations?

Notes on my answer: I'll mainly link to arXiv versions of papers, but will also link the peer-reviewed version if the arXiv page doesn't do that itself. DFA means "density functional ...
elutionary's user avatar
1 vote

What is the best cell shape to calculate the energy of a free atom with a periodic DFT code (VASP)?

In the end, the OP did the following: "take a unit cell of the bulk of that metal, calculate its energy and then divide it by the number of atoms in the unit cell. " The question can stay ...

Only top scored, non community-wiki answers of a minimum length are eligible