Re: [SIESTA-L] Using prior calculation for spin-orbit calculation

Hi Francisco, You need to run a new (SOC) calculation, but you can re-use the DM file (density matrix) from the previous run to initialize the SOC calculation, thus typically reducing the number of steps needed for convergence. Regards, Alberto - El 27 de Marzo de 2022, a las 09:34,

[SIESTA-L] Forces on crystalline atoms are not zero

Dear Users I performed a series of single point energy calculations on an FCC crystal by varying the lattice constant. I'm trying to generate data points to optimize the lattice constant I was expecting the force on each atom to zero by virtue of crystalline symmetry (no internal degree of

Re: [SIESTA-L] Using prior calculation for spin-orbit calculation

Hi, Siesta is able to expand/contract any spin-dimension matrix to a smaller spin matrix configuration. The spin-transformations are the simplest one could imagine, for instance, going from unpolarized to polarized will equally divide the density matrix electrons in spin-up/down. Den søn. 27.

[SIESTA-L] A few quesitons about macroscopic polarization

Hi all, I have a few questions about calculating the macroscopic polarization in siesta: 1. I see that the units are given in Debye, which is a dipole moment. So is siesta really outputting the macroscopic polarization * unit cell volume? 2. From the manual, it seems like the formula