def get_kpoints(self, structure): """ Get a KPOINTS file for NonSCF calculation. kpoints are Gamma-centered mesh grid. Args: structure (Structure/IStructure): structure to get Kpoints """ kppa = self.kpoints_settings["kpoints_density"] kpoints = Kpoints.automatic_gamma_density(structure, kppa) return kpoints
def get_kpoints(self, structure): """ Writes out a KPOINTS file using the automated gamma grid method. VASP crashes GW calculations on none gamma centered meshes. """ if self.sort_structure: structure = structure.get_sorted_structure() dens = int(self.kpoints_settings['grid_density']) if dens == 1: return Kpoints.gamma_automatic() else: return Kpoints.automatic_gamma_density(structure, dens)
def get_kpoints(self, structure): """ Writes out a KPOINTS file using the automated gamma grid method. VASP crashes GW calculations on none gamma centered meshes. """ if self.sort_structure: structure = structure.get_sorted_structure() dens = int(self.kpoints_settings['grid_density']) if dens == 1: return Kpoints.gamma_automatic() else: return Kpoints.automatic_gamma_density(structure, dens)