diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90 index 9a896d449b89675df1ef57a4aa87479979ebdb50..5f8010a952a72666fcec60024242316534160cd0 100644 --- a/io/r_inpXML.F90 +++ b/io/r_inpXML.F90 @@ -464,6 +464,7 @@ SUBROUTINE r_inpXML(& END IF kpts%numSpecialPoints = numberNodes IF(kpts%numSpecialPoints.GE.2) THEN + DEALLOCATE(kpts%specialPoints) ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints)) ALLOCATE(kpts%specialPointNames(kpts%numSpecialPoints)) DO i = 1, kpts%numSpecialPoints diff --git a/main/fleur_init.F90 b/main/fleur_init.F90 index 8b56faf8e74088a1f019e81b9203b649b227edb8..7d7bb545ff936599243a4540c6c09fa8acaaf4dc 100644 --- a/main/fleur_init.F90 +++ b/main/fleur_init.F90 @@ -99,14 +99,15 @@ ENDIF input%l_inpXML = .FALSE. - kpts%numSpecialPoints = 1 kpts%ntet = 1 + kpts%numSpecialPoints = 1 INQUIRE (file='inp.xml',exist=input%l_inpXML) IF(.NOT.juDFT_was_argument("-xmlInput")) THEN input%l_inpXML = .FALSE. END IF IF (input%l_inpXML) THEN IF (mpi%irank.EQ.0) THEN + ALLOCATE(kpts%specialPoints(3,kpts%numSpecialPoints)) ALLOCATE(noel(1),atomTypeSpecies(1),speciesRepAtomType(1)) ALLOCATE(xmlElectronStates(1,1),xmlPrintCoreStates(1,1)) ALLOCATE(xmlCoreOccs(1,1,1))