Introduced switch for removing magnetisation from interstitial after flipping magnetisation.

inpgen/set_inp.f90

@@ -141,7 +141,7 @@
       input%l_bmt= .false. ; input%eonly  = .false.
       input%gauss= .false. ; input%tria  = .false. 
       sliceplot%slice= .false. ;  input%swsp  = .false.
-      input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false.
+      input%lflip= .false. ; input%l_removeMagnetisationFromInterstitial=.FALSE. ;banddos%vacdos= .false. ; input%integ = .false.
       sliceplot%iplot= 0
       input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
       input%strho  = .false.  ; input%l_f = .false. ; atoms%l_geo(:) = .true.

io/r_inpXML.F90

@@ -368,6 +368,7 @@ CONTAINS
       noco%l_noco = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@l_noco'))
       input%swsp = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@swsp'))
       input%lflip = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@lflip'))
+      input%l_removeMagnetisationFromInterstitial=evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@l_removeMagnetisationFromInterstitial'))
       input%fixed_moment=evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/magnetism/@fixed_moment'))
 
   IF (ABS(input%fixed_moment)>1E-8.AND.(input%jspins==1.OR.noco%l_noco)) CALL judft_error("Fixed moment only in collinear calculations with two spins")

io/w_inpXML.f90

@@ -188,9 +188,9 @@ SUBROUTINE w_inpXML(&
    130 FORMAT('      <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
    WRITE (fileNum,130) input%ctail,input%frcor,input%kcrel,input%coretail_lmax
 
-!      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
-   140 FORMAT('      <magnetism jspins="',i0,'" l_noco="',l1,'" swsp="',l1,'" lflip="',l1,'"/>')
-   WRITE (fileNum,140) input%jspins,noco%l_noco,input%swsp,input%lflip
+!      <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"  l_removeMagnetisationFromInterstitial="F"/>
+   140 FORMAT('      <magnetism jspins="',i0,'" l_noco="',l1,'" swsp="',l1,'" lflip="',l1,'" l_removeMagnetisationFromInterstitial="',l1,'"/>')
+   WRITE (fileNum,140) input%jspins,noco%l_noco,input%swsp,input%lflip, input%l_removeMagnetisationFromInterstitial
 
    !      <soc theta="0.00000" phi="0.00000" l_soc="F" spav="F" off="F" soc66="F"/>
    150 FORMAT('      <soc theta="',f0.8,'" phi="',f0.8,'" l_soc="',l1,'" spav="',l1,'"/>')

io/xml/FleurInputSchema.xsd

@@ -150,6 +150,7 @@
       <xsd:attribute default="F" name="l_J" type="FleurBool" use="optional"/>
       <xsd:attribute default="F" name="swsp" type="FleurBool" use="optional"/>
       <xsd:attribute default="F" name="lflip" type="FleurBool" use="optional"/>
+     <xsd:attribute default="F" name="l_removeMagnetisationFromInterstitial" type="FleurBool" use="optional"/>
       <xsd:attribute default="0.0" name="fixed_moment" type="xsd:string" use="optional"/>
    </xsd:complexType>
 

mix/stdmix.f90

@@ -43,6 +43,9 @@ CONTAINS
        !
        !       sm1+/_ = (sm+/_) + alpha* F(sm)
        !                +/-0.5alpha(spinf-1)( F(sm+) + F(sm-) )
+       ! The F(sm+) and F(sm-) terms do not only include diagonal elements of the density matrices (as one could think) 
+       ! but also contain off-diag. elements (jspins=3,4) of the density matrices in the fully noncolinear case. 
+       ! Choosing a spinf>1 therefore might be helpful when it comes to converging noncolinear systems.
     END IF
 
   END SUBROUTINE stmix

mpi/mpi_bc_all.F90

@@ -40,7 +40,7 @@ CONTAINS
     !     .. Local Arrays ..
     INTEGER i(43),ierr(3)
     REAL    r(34)
-    LOGICAL l(45)
+    LOGICAL l(46)
     !     ..
     !     .. External Subroutines..
 #ifdef CPP_MPI    
@@ -80,6 +80,7 @@ CONTAINS
        l(38)=field%efield%l_segmented
        l(39)=sym%symor ; l(40)=input%frcor ; l(41)=input%tria ; l(42)=field%efield%dirichlet
        l(43)=field%efield%l_dirichlet_coeff ; l(44)=input%l_coreSpec ; l(45)=input%ldauLinMix
+       l(46)=input%l_removeMagnetisationFromInterstitial
        
     ENDIF
     !
@@ -122,6 +123,7 @@ CONTAINS
     banddos%unfoldband=l(35)
     noco%l_mtNocoPot=l(36)
     noco%l_spav=l(15)
+    input%l_removeMagnetisationFromInterstitial=l(46)
     !
     ! -> Broadcast the arrays:
     IF (field%efield%l_segmented) THEN

optional/flipcdn.f90

@@ -160,6 +160,11 @@ END DO
       END DO
    END IF
 
+IF (input%l_removeMagnetisationFromInterstitial) THEN
+   !!This Segment takes care that no interstitial magnetization is written in the the density. Meaning: Off diagonal elements of density matrix set to 0 and diagonal elements of density matrix are equal to each other. 
+
+   END IF
+
    ! write the spin-polarized density
    CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
                      0,-1.0,0.0,.FALSE.,den)