Commit c306ba51 authored by Henning Janssen's avatar Henning Janssen

Modify the higher energy parameters to if we employ dftspinpol="T" with f-orbitals

parent a087030d
...@@ -281,6 +281,13 @@ CONTAINS ...@@ -281,6 +281,13 @@ CONTAINS
n = atoms%lda_u(j)%atomType n = atoms%lda_u(j)%atomType
enpara%el0(l,n,1) = (enpara%el0(l,n,1)+enpara%el0(l,n,2))/2.0 enpara%el0(l,n,1) = (enpara%el0(l,n,1)+enpara%el0(l,n,2))/2.0
enpara%el0(l,n,2) = enpara%el0(l,n,1) enpara%el0(l,n,2) = enpara%el0(l,n,1)
!-------------------------------------------
! Modify the higher energyParameters for f-orbitals
!-------------------------------------------
IF(l.EQ.3) THEN
enpara%el0(4:,n,1) = enpara%el0(3,n,1)
enpara%el0(4:,n,2) = enpara%el0(3,n,1)
ENDIF
IF(mpi%irank.EQ.0) WRITE(6,"(A27,I3,A3,I1,A4,f16.10)") "New energy parameter atom ", n, " l ", l, "--> ", enpara%el0(l,n,1) IF(mpi%irank.EQ.0) WRITE(6,"(A27,I3,A3,I1,A4,f16.10)") "New energy parameter atom ", n, " l ", l, "--> ", enpara%el0(l,n,1)
ENDDO ENDDO
ENDIF ENDIF
......
...@@ -282,12 +282,12 @@ MODULE m_types_greensf ...@@ -282,12 +282,12 @@ MODULE m_types_greensf
WRITE(6,"(A)") "Rectangular Contour: " WRITE(6,"(A)") "Rectangular Contour: "
WRITE(6,1010) this%nz, this%nmatsub,input%gf_n1,input%gf_n2,input%gf_n3 WRITE(6,1010) this%nz, this%nmatsub,input%gf_n1,input%gf_n2,input%gf_n3
WRITE(6,"(A)") "Energy limits (rel. to fermi energy): " WRITE(6,"(A)") "Energy limits (rel. to fermi energy): "
WRITE(6,1040) eb,0.0 WRITE(6,1040) eb-ef,0.0
CASE(2) CASE(2)
WRITE(6,"(A)") "Semicircle Contour: " WRITE(6,"(A)") "Semicircle Contour: "
WRITE(6,1020) this%nz, input%gf_alpha WRITE(6,1020) this%nz, input%gf_alpha
WRITE(6,"(A)") "Energy limits (rel. to fermi energy): " WRITE(6,"(A)") "Energy limits (rel. to fermi energy): "
WRITE(6,1040) eb,input%gf_et WRITE(6,1040) eb-ef,input%gf_et
CASE(3) CASE(3)
WRITE(6,"(A)") "Equidistant Contour for DOS calculations: " WRITE(6,"(A)") "Equidistant Contour for DOS calculations: "
WRITE(6,1030) this%nz, input%gf_sigma WRITE(6,1030) this%nz, input%gf_sigma
......
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