Sungyun Kim

icon indicating an email [email protected]

icon company Samsung Advanced Institute of Technology icon location Suwon, S. Korea icon location Ph.D. in Physics

Results 3 issues of Sungyun Kim

Confusing parameter name

In `m_fit_polynomial_coeff.F90`, the parameter `HaBohr_meVAng` is the conversion factor from `Ha/Bohr` to `eV/Ang` not `meV/Ang`.

Elastic constant calculation (DFPT+PAW+PBEsol)

I got unphysical values (negative values from the optimized structure) of elecstic tensor when using DFPT + PAW + PBESol. When using lda or nc psp, there are no problem....

Dipole-dipole interaction term

1 comment

Is it possible to include the dipole-dipole interaction term described in Zhong, Vanderbilt, Rabe's [1994 PRL](https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.73.1861) and [1995 PRB](https://link.aps.org/doi/10.1103/PhysRevB.52.6301) papers in CASMcode?