ABINIT Discussion Forums

Thanks Sir. If I knew this beforehand, I would not have upgraded to 64 bit and installed the extra 4 GB RAM, but thanks nevertheless.

Omega_0 is the volume of the cell in it's ground state, as far as I know. If you want to know more about dynamical charge, please check out the physical review letter by Ghosez and Gonze titled "Dynamical atomic charges: the case of ABO3 compounds." Here's the link: http://link.aps.org/doi...

Dear Researchers, I'm trying to calculate the optical properties of Barium Titanate in it's P4mm phase. Following the optics tutorial, I calculated the linear response with 4 * 4 * 4 and 8 * 8 * 8 K-grid. Obviously, they were not very accurate. For accuracy, I decided to use 24 * 24 * 24 kpoint-grid...

I have successfully computed \epsilon_\infty (clamped ions) and \epsilon_0 (relaxed ions) using this method. Don't forget that with ionmov 2 you are doing a structural relaxation so you also have to set ntime, tolmxf, and ecutsm. Once again I'm at your debt. I'm actually trying to calculate the opt...

Thank you Professor. I shall append ionmov 2 to my input file. I hope allowing the structure to relax (by moving ions) will be reflected at the calculated wavefunction and subsequently, in the berry polarization.

Hi everybody. I'm a newcomer and an inexperienced user of ABINIT. I've been trying to calculate the polarization of perovskite BaTiO3 as a function of finite electric field. So, following the tutorial about polarization and electric filed, I calculated the polarization for various electric field (us...