diff --git a/parser/parser-fhi-aims/fhiaimsparser/FhiAimsParser.py b/parser/parser-fhi-aims/fhiaimsparser/FhiAimsParser.py index 874f91234ef8abcfc78d4d96e4920bdc7c2b3081..dec55b784164ebd64c48bfad284aa37ca69ac755 100644 --- a/parser/parser-fhi-aims/fhiaimsparser/FhiAimsParser.py +++ b/parser/parser-fhi-aims/fhiaimsparser/FhiAimsParser.py @@ -204,11 +204,12 @@ class FhiAimsParserContext(object): # write dos # The explanation why we write the dos not unil section_run closes is given in onClose_section_dos. if self.dos_energies is not None and self.dos_values is not None: - gIndexTmp = backend.openSection('x_fhi_aims_section_dos') - backend.addValue('x_fhi_aims_dos_to_single_configuration_ref', self.dosRefSingleConfigurationCalculation) - backend.addArrayValues('x_fhi_aims_dos_energies', self.dos_energies) - backend.addArrayValues('x_fhi_aims_dos_values', self.dos_values) - backend.closeSection('x_fhi_aims_section_dos', gIndexTmp) + + gIndexTmp = backend.superBackend.openSection('section_dos', parent_index=self.dosRefSingleConfigurationCalculation) + backend.superBackend.addArrayValues('dos_energies', self.dos_energies) + backend.superBackend.addArrayValues('dos_values', self.dos_values) + backend.superBackend.closeSection('section_dos', gIndexTmp) + # write geometry optimization convergence if self.geoConvergence is not None: backend.addValue('x_fhi_aims_geometry_optimization_converged', self.geoConvergence)