Tag: `VASP`

Some thoughts on periodicity and charge understanding of the polarization Quantum 25 Dec, 2020

Compile VASP[v6.1.2] with libxc[v4.3.4] 11 Dec, 2020

Is it really necessary to have a centrosymmetric structure to calculate the macroscopic polarization? 17 Jan, 2020

Using Wannier Charge center to calculate Ferroelectric polarization 25 Dec, 2019

Testing Berry phase method in VASP and QE for 2D system 5 Aug, 2019

Puzzling effects of saw-tooth electric field in DFT code 13 Jul, 2019

Calculate on-site U parameter in a self-consistent fashion 6 Jul, 2019

All tags

DFT Blog VASP Math Polarization Tight-binding Wannier Phonon MD Configs

Author | Chengcheng Xiao

Currently a postdoctoral research associate at Imperial College London. Predicting electron behaviour since 2016.