Commit b066adc9 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer
Browse files

corrected starting density setup for vacancy (Z=0) atoms

parent 05cc6105
...@@ -48,7 +48,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,& ...@@ -48,7 +48,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
TYPE(t_xcpot_inbuild) :: xcpot_dummy TYPE(t_xcpot_inbuild) :: xcpot_dummy
! Local Scalars ! Local Scalars
REAL d,del,fix,h,r,rnot,z,bm,qdel REAL d,del,fix,h,r,rnot,z,bm,qdel,va
REAL denz1(1,1),vacxpot(1,1),vacpot(1,1) REAL denz1(1,1),vacxpot(1,1),vacpot(1,1)
INTEGER i,ivac,iza,j,jr,k,n,n1,ispin INTEGER i,ivac,iza,j,jr,k,n,n1,ispin
INTEGER nw,ilo,natot,nat INTEGER nw,ilo,natot,nat
...@@ -142,9 +142,10 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,& ...@@ -142,9 +142,10 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
!---> new atom !---> new atom
rnot = atoms%rmsh(1,n) rnot = atoms%rmsh(1,n)
IF (z.LT.1.0) THEN IF (z.LT.1.0) THEN
va = max(z,1.e-8)/(input%jspins*sfp_const*atoms%volmts(n))
DO ispin = 1, input%jspins DO ispin = 1, input%jspins
DO i = 1,jrc(n) ! dimension%msh DO i = 1,jrc(n) ! dimension%msh
rh(i,n,ispin) = 1.e-10 rh(i,n,ispin) = va/rat(i,n)**2
END DO END DO
END DO END DO
ELSE ELSE
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment