From 34d1fcb70768ea277e627db358619838f6e59597 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de> Date: Thu, 28 Sep 2017 02:34:06 +0200 Subject: [PATCH] improve basis set info output --- parser/parser-vasp/parser_vasprun.py | 31 ++++++++++++++++------------ 1 file changed, 18 insertions(+), 13 deletions(-) diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py index 8a37ac2..4d93eef 100644 --- a/parser/parser-vasp/parser_vasprun.py +++ b/parser/parser-vasp/parser_vasprun.py @@ -714,19 +714,7 @@ class VasprunContext(object): if 'acc' in converter(el.text): self.prec=1.3 else: - self.prec=1.0 - try: - self.prec - try: - self.enmax - backend.openNonOverlappingSection("section_basis_set_cell_dependent") - backend.addValue("basis_set_planewave_cutoff", self.enmax*self.prec) - backend.closeNonOverlappingSection("section_basis_set_cell_dependent") - except AttributeError: - backend.pwarn("Missing ENMAX for calculating plane wave basis cut off ") - except AttributeError: - backend.pwarn("Missing PREC for calculating plane wave basis cut off ") - + self.prec=1.0 if name == 'GGA': fMap = { '91': ['GGA_X_PW91', 'GGA_C_PW91'], @@ -764,6 +752,23 @@ class VasprunContext(object): def onEnd_parameters(self, parser, event, element, pathStr): self.separatorScan(element, parser.backend) + try: + self.prec + try: + self.enmax + waveCut = backend.openNonOverlappingSection("section_basis_set_cell_dependent") + backend.addValue("basis_set_planewave_cutoff", eV2J(self.enmax*self.prec)) + backend.closeNonOverlappingSection("section_basis_set_cell_dependent") + backend.openNonOverlappingSection("section_method_basis_set") + backend.addValue("mapping_section_method_basis_set_cell_dependent", waveCut) + backend.closeNonOverlappingSection("section_method_basis_set") + backend.openNonOverlappingSection("section_basis_set") + backend.addValue("mapping_section_basis_set_cell_dependent", waveCut) + backend.closeNonOverlappingSection("section_basis_set") + except AttributeError: + backend.pwarn("Missing ENMAX for calculating plane wave basis cut off ") + except AttributeError: + backend.pwarn("Missing PREC for calculating plane wave basis cut off ") def onEnd_dos(self, parser, event, element, pathStr): "density of states" -- GitLab