5 votes

Is it okay to use semi-empirical methods to optimize structures if I perform high-level energy calculations?

I generally try to use the most accurate methods that my resources will allow me to use, within a reasonable budget for the desired accuracy. If you're interested in 20 water molecules or 60 atoms (...
Nike Dattani's user avatar
  • 33.1k
5 votes

Indirect to direct band gap transition in SUPERCELLS?

This is allowed, in fact you can almost always construct a supercell where this has to happen. Consider the band eigenvalue at k-point $\vec{k}=(0,0,\frac{1}{p})$ in a given unit cell; if I now make a ...
Phil Hasnip's user avatar
  • 6,477
4 votes

How to get DOS for each iteration?

Since FLEUR was mentioned in the question I give an answer for that DFT code... In FLEUR we distinguish between SCF calculations and calculations on the DOS for a density that is already available. In ...
Gregor Michalicek's user avatar
4 votes

How to get DOS for each iteration?

Usually, the density of states (DOS) is calculated for the converged SCF calculation. However, to address your unique goal you might try TURBOMOLE. Since you mentioned QE, ABINIT, etc. I assume you ...
XYZ CIF's user avatar
  • 41
3 votes

Does the relaxed density (and therefore the relaxed orbitals) depend on the final energy in OO-DHDF+D calculations?

The DFT-D family of corrections, including DFT-D2, DFT-D3 and DFT-D4, are energy corrections that depend on the atomic coordinates but not the wavefunction. (The DFT-D4 energy does depend on atomic ...
wzkchem5's user avatar
  • 8,936
2 votes

Is there an anisotropy factor (g factor) for TDDFT absorption and circular dichroism calculations?

Since I just answered this over on chemistry.stackexchange then spotted the question here, I'm going to link it and repeat the essential point. The method suggested by Tristan is mostly valid, but the ...
magnetochiral's user avatar
1 vote

Transiesta with siesta version 4.1.5 not converging

The primary reason why convergence problems occur in TranSiesta is because of not properly testing the screening layers towards the electrodes. I also believe this is your main problem. Again, ...
nickpapior's user avatar
  • 3,039

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