From 28a506d5c8ad9540a8b7ee74cd9f74dac972270a Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Fri, 28 Jul 2017 14:43:29 +0200 Subject: [PATCH] Bugfix for wrong individual core state occupations defined in inp.xml --- core/setcor.f90 | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/core/setcor.f90 b/core/setcor.f90 index f5fcef14..dbfb093c 100644 --- a/core/setcor.f90 +++ b/core/setcor.f90 @@ -23,7 +23,7 @@ CONTAINS REAL,INTENT (OUT) :: occ(:,:) ! .. ! .. Local Scalars .. - INTEGER iz,jz,jz0,k,n,m,i,jspin,tempInt + INTEGER iz,jz,jz0,k,n,m,i,tempInt INTEGER k_h(2),n_h(2) REAL fj,l,bmu_l,o_h(2), fac(2),tempReal LOGICAL l_clf @@ -53,8 +53,6 @@ CONTAINS ENDDO CLOSE (61) RETURN - ELSE - jspin=1 ENDIF IF (atoms%zatom(itype)>92.01e0) CALL juDFT_error(" z > 92",calledby ="setcor"& @@ -214,6 +212,9 @@ CONTAINS ! modify default electron configuration according to explicitely provided setting in inp.xml IF(input%l_inpXML) THEN nst = max(nst,atoms%numStatesProvided(itype)) + IF (atoms%numStatesProvided(itype).NE.0) THEN + IF (bmu.LT.0.001) bmu = 999.0 + END IF DO n = 1, atoms%numStatesProvided(itype) IF((nprnc(n).NE.atoms%coreStateNprnc(n,itype)).OR.(kappa(n).NE.atoms%coreStateKappa(n,itype))) THEN m = 0 -- GitLab