Commit 0600854e authored by Matthias Redies's avatar Matthias Redies

merge develop

parents 9855e05d b45986ab
...@@ -98,8 +98,6 @@ CONTAINS ...@@ -98,8 +98,6 @@ CONTAINS
q = q + qis q = q + qis
WRITE (6,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype) WRITE (6,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype)
IF (input%film) WRITE (6,FMT=8010) (i,qvac(i),i=1,vacuum%nvac) IF (input%film) WRITE (6,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
WRITE (16,FMT=8000) jspin,q,qis, (qmt(n),n=1,atoms%ntype)
IF (input%film) WRITE (16,FMT=8010) (i,qvac(i),i=1,vacuum%nvac)
mtCharge = SUM(qmt(1:atoms%ntype) * atoms%neq(1:atoms%ntype)) mtCharge = SUM(qmt(1:atoms%ntype) * atoms%neq(1:atoms%ntype))
names(1) = 'spin' ; WRITE(attributes(1),'(i0)') jspin ; lengths(1,1)=4 ; lengths(1,2)=1 names(1) = 'spin' ; WRITE(attributes(1),'(i0)') jspin ; lengths(1,1)=4 ; lengths(1,2)=1
names(2) = 'total' ; WRITE(attributes(2),'(f14.7)') q ; lengths(2,1)=5 ; lengths(2,2)=14 names(2) = 'total' ; WRITE(attributes(2),'(f14.7)') q ; lengths(2,1)=5 ; lengths(2,2)=14
...@@ -123,7 +121,6 @@ CONTAINS ...@@ -123,7 +121,6 @@ CONTAINS
END DO ! loop over spins END DO ! loop over spins
DEALLOCATE (lengths) DEALLOCATE (lengths)
WRITE (6,FMT=8020) qtot WRITE (6,FMT=8020) qtot
WRITE (16,FMT=8020) qtot
IF(l_printData) THEN IF(l_printData) THEN
CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/))) CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/)))
END IF END IF
......
...@@ -154,7 +154,6 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st ...@@ -154,7 +154,6 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
IF (mpi%irank==0) THEN IF (mpi%irank==0) THEN
WRITE (6,FMT=8000) jspin WRITE (6,FMT=8000) jspin
WRITE (16,FMT=8000) jspin
CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/)) CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/))
END IF END IF
8000 FORMAT (/,/,10x,'valence density: spin=',i2) 8000 FORMAT (/,/,10x,'valence density: spin=',i2)
......
...@@ -57,11 +57,9 @@ CONTAINS ...@@ -57,11 +57,9 @@ CONTAINS
my = 2*AIMAG(qa21(itype)) my = 2*AIMAG(qa21(itype))
mz = chmom(itype,1) - chmom(itype,2) mz = chmom(itype,1) - chmom(itype,2)
WRITE (6,8025) mx,my WRITE (6,8025) mx,my
WRITE (16,8025) mx,my
!---> determine the polar angles of the moment vector in the local frame !---> determine the polar angles of the moment vector in the local frame
CALL pol_angle(mx,my,mz,betah,alphh) CALL pol_angle(mx,my,mz,betah,alphh)
WRITE (6,8026) betah,alphh WRITE (6,8026) betah,alphh
WRITE (16,8026) betah,alphh
8025 FORMAT(2x,'--> local frame: ','mx=',f9.5,' my=',f9.5) 8025 FORMAT(2x,'--> local frame: ','mx=',f9.5,' my=',f9.5)
8026 FORMAT(2x,'-->',10x,' delta beta=',f9.5,& 8026 FORMAT(2x,'-->',10x,' delta beta=',f9.5,&
& ' delta alpha=',f9.5) & ' delta alpha=',f9.5)
...@@ -79,9 +77,7 @@ CONTAINS ...@@ -79,9 +77,7 @@ CONTAINS
mz = rho11 - rho22 mz = rho11 - rho22
CALL pol_angle(mx,my,mz,betah,alphh) CALL pol_angle(mx,my,mz,betah,alphh)
WRITE (6,8027) noco%beta(itype),noco%alph(itype)-alphdiff WRITE (6,8027) noco%beta(itype),noco%alph(itype)-alphdiff
WRITE (16,8027) noco%beta(itype),noco%alph(itype)-alphdiff
WRITE (6,8028) betah,alphh-alphdiff WRITE (6,8028) betah,alphh-alphdiff
WRITE (16,8028) betah,alphh-alphdiff
8027 FORMAT(2x,'-->',10x,' input noco%beta=',f9.5, ' input noco%alpha=',f9.5) 8027 FORMAT(2x,'-->',10x,' input noco%beta=',f9.5, ' input noco%alpha=',f9.5)
8028 FORMAT(2x,'-->',10x,'output noco%beta=',f9.5, ' output noco%alpha=',f9.5) 8028 FORMAT(2x,'-->',10x,'output noco%beta=',f9.5, ' output noco%alpha=',f9.5)
...@@ -96,7 +92,6 @@ CONTAINS ...@@ -96,7 +92,6 @@ CONTAINS
my_mix = 2*AIMAG(rho21) my_mix = 2*AIMAG(rho21)
mz_mix = rho11 - rho22 mz_mix = rho11 - rho22
WRITE (6,8031) mx_mix,my_mix WRITE (6,8031) mx_mix,my_mix
WRITE (16,8031) mx_mix,my_mix
8031 FORMAT(2x,'--> global frame: ','mixed mx=',f9.5,' mixed my=',f9.5) 8031 FORMAT(2x,'--> global frame: ','mixed mx=',f9.5,' mixed my=',f9.5)
! if magnetic moment (in local frame!) is negative, direction of quantization ! if magnetic moment (in local frame!) is negative, direction of quantization
! has to be antiparallel! ! has to be antiparallel!
...@@ -109,7 +104,6 @@ CONTAINS ...@@ -109,7 +104,6 @@ CONTAINS
! calculate angles alpha and beta in global frame ! calculate angles alpha and beta in global frame
CALL pol_angle(mx_mix,my_mix,mz_mix,betah,alphh) CALL pol_angle(mx_mix,my_mix,mz_mix,betah,alphh)
WRITE (6,8029) betah,alphh-alphdiff WRITE (6,8029) betah,alphh-alphdiff
WRITE (16,8029) betah,alphh-alphdiff
8029 FORMAT(2x,'-->',10x,' new noco%beta =',f9.5, ' new noco%alpha =',f9.5) 8029 FORMAT(2x,'-->',10x,' new noco%beta =',f9.5, ' new noco%alpha =',f9.5)
noco%alph(itype) = alphh noco%alph(itype) = alphh
noco%beta(itype) = betah noco%beta(itype) = betah
...@@ -129,9 +123,7 @@ CONTAINS ...@@ -129,9 +123,7 @@ CONTAINS
b_con_outy = scale*my b_con_outy = scale*my
!---> mix input and output constraint fields !---> mix input and output constraint fields
WRITE (6,8100) noco%b_con(1,itype),noco%b_con(2,itype) WRITE (6,8100) noco%b_con(1,itype),noco%b_con(2,itype)
WRITE (16,8100) noco%b_con(1,itype),noco%b_con(2,itype)
WRITE (6,8200) b_con_outx,b_con_outy WRITE (6,8200) b_con_outx,b_con_outy
WRITE (16,8200) b_con_outx,b_con_outy
noco%b_con(1,itype) = noco%b_con(1,itype) + noco%mix_b*b_con_outx noco%b_con(1,itype) = noco%b_con(1,itype) + noco%mix_b*b_con_outx
noco%b_con(2,itype) = noco%b_con(2,itype) + noco%mix_b*b_con_outy noco%b_con(2,itype) = noco%b_con(2,itype) + noco%mix_b*b_con_outy
ENDIF ENDIF
......
...@@ -677,7 +677,6 @@ CONTAINS ...@@ -677,7 +677,6 @@ CONTAINS
ENDDO ENDDO
ENDIF ENDIF
WRITE ( 6,'(''bad quality of charge density'',2f13.8)')q0, REAL( cwk(1) ) WRITE ( 6,'(''bad quality of charge density'',2f13.8)')q0, REAL( cwk(1) )
WRITE (16,'(''bad quality of charge density'',2f13.8)')q0, REAL( cwk(1) )
CALL juDFT_warn('pwden: bad quality of charge') CALL juDFT_warn('pwden: bad quality of charge')
ENDIF ENDIF
ENDIF ENDIF
......
...@@ -66,17 +66,15 @@ c---> check wether the diagonal elements of the rotated density ...@@ -66,17 +66,15 @@ c---> check wether the diagonal elements of the rotated density
c---> are real. c---> are real.
DO ispin = 1,2 DO ispin = 1,2
IF (aimag(rho(ispin,ispin)).GT.eps) THEN IF (aimag(rho(ispin,ispin)).GT.eps) THEN
WRITE(16,8000)
WRITE( 6,8000)
CALL juDFT_error("rotation of mag. failed",calledby CALL juDFT_error("rotation of mag. failed",calledby
+ ="rot_den_mat") + ="rot_den_mat",hint=
+ 'After the rotation of the density matrix in the '//
+ 'muffin-tin sphere one diagonal element of the '//
+ '(hermitian) density matrix is not real. That means '//
+ 'that the density matrix was probably damaged.')
ENDIF ENDIF
ENDDO ENDDO
8000 FORMAT('After the rotation of the density matrix in the'/
+ 'muffin-tin sphere one diagonal element of the'/
+ '(hermitian) density matrix is not real. That means'/
+ 'that the density matrix was probably damaged.')
rho11 = real(rho(1,1)) rho11 = real(rho(1,1))
rho22 = real(rho(2,2)) rho22 = real(rho(2,2))
rho21 = rho(2,1) rho21 = rho(2,1)
......
...@@ -164,8 +164,7 @@ CONTAINS ...@@ -164,8 +164,7 @@ CONTAINS
eps=0.01 eps=0.01
ic = CMPLX(0.,1.) ic = CMPLX(0.,1.)
! ------------------ ! ------------------
! WRITE (16,'(a,i2)') 'nstars=',nstars
! -----> set up mapping arrays ! -----> set up mapping arrays
IF (noco%l_ss) THEN IF (noco%l_ss) THEN
jsp_start = 1 jsp_start = 1
......
...@@ -225,14 +225,12 @@ CONTAINS ...@@ -225,14 +225,12 @@ CONTAINS
!$OMP END PARALLEL !$OMP END PARALLEL
WRITE (6,FMT=8000) WRITE (6,FMT=8000)
WRITE (16,FMT=8000)
8000 FORMAT (/,5x,'l-like charge',/,t6,'atom',t15,'s',t24,'p',& 8000 FORMAT (/,5x,'l-like charge',/,t6,'atom',t15,'s',t24,'p',&
& t33,'d',t42,'f',t51,'total') & t33,'d',t42,'f',t51,'total')
DO itype = 1,atoms%ntype DO itype = 1,atoms%ntype
DO ispin = jsp_start,jsp_end DO ispin = jsp_start,jsp_end
WRITE ( 6,FMT=8100) itype, (qmtl(l,ispin,itype),l=0,3),moments%chmom(itype,ispin) WRITE ( 6,FMT=8100) itype, (qmtl(l,ispin,itype),l=0,3),moments%chmom(itype,ispin)
WRITE (16,FMT=8100) itype, (qmtl(l,ispin,itype),l=0,3),moments%chmom(itype,ispin)
8100 FORMAT (' -->',i3,2x,4f9.5,2x,f9.5) 8100 FORMAT (' -->',i3,2x,4f9.5,2x,f9.5)
attributes = '' attributes = ''
WRITE(attributes(1),'(i0)') itype WRITE(attributes(1),'(i0)') itype
......
...@@ -28,13 +28,11 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments) ...@@ -28,13 +28,11 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments)
CHARACTER(LEN=20) :: attributes(4) CHARACTER(LEN=20) :: attributes(4)
WRITE (6,FMT=8000) WRITE (6,FMT=8000)
WRITE (16,FMT=8000)
DO iType = 1,atoms%ntype DO iType = 1,atoms%ntype
sval = moments%svdn(iType,1) - moments%svdn(iType,input%jspins) sval = moments%svdn(iType,1) - moments%svdn(iType,input%jspins)
stot = moments%stdn(iType,1) - moments%stdn(iType,input%jspins) stot = moments%stdn(iType,1) - moments%stdn(iType,input%jspins)
scor = stot - sval scor = stot - sval
WRITE (6,FMT=8010) iType,stot,sval,scor,moments%svdn(iType,1),moments%stdn(iType,1) WRITE (6,FMT=8010) iType,stot,sval,scor,moments%svdn(iType,1),moments%stdn(iType,1)
WRITE (16,FMT=8010) iType,stot,sval,scor,moments%svdn(iType,1),moments%stdn(iType,1)
END DO END DO
8000 FORMAT (/,/,10x,'spin density at the nucleus:',/,10x,'type',t25,& 8000 FORMAT (/,/,10x,'spin density at the nucleus:',/,10x,'type',t25,&
...@@ -43,14 +41,12 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments) ...@@ -43,14 +41,12 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments)
8010 FORMAT (i13,2x,3e20.8,5x,2e20.8) 8010 FORMAT (i13,2x,3e20.8,5x,2e20.8)
WRITE (6,FMT=8020) WRITE (6,FMT=8020)
WRITE (16,FMT=8020)
CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/)) CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
iRepAtom = 1 iRepAtom = 1
DO iType = 1, atoms%ntype DO iType = 1, atoms%ntype
smom = moments%chmom(iType,1) - moments%chmom(iType,input%jspins) smom = moments%chmom(iType,1) - moments%chmom(iType,input%jspins)
WRITE (6,FMT=8030) iType,smom, (moments%chmom(iType,j),j=1,input%jspins) WRITE (6,FMT=8030) iType,smom, (moments%chmom(iType,j),j=1,input%jspins)
WRITE (16,FMT=8030) iType,smom, (moments%chmom(iType,j),j=1,input%jspins)
attributes = '' attributes = ''
WRITE(attributes(1),'(i0)') iType WRITE(attributes(1),'(i0)') iType
WRITE(attributes(2),'(f15.10)') smom WRITE(attributes(2),'(f15.10)') smom
......
...@@ -29,7 +29,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom) ...@@ -29,7 +29,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
thetai = noco%theta thetai = noco%theta
phii = noco%phi phii = noco%phi
WRITE (6,FMT=9020) WRITE (6,FMT=9020)
WRITE (16,FMT=9020)
CALL openXMLElement('orbitalMagneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/)) CALL openXMLElement('orbitalMagneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
DO iType = 1, atoms%ntype DO iType = 1, atoms%ntype
IF (noco%l_noco) THEN IF (noco%l_noco) THEN
...@@ -52,7 +51,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom) ...@@ -52,7 +51,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
sin(phii)*clmom(2,iType,2)) sin(phii)*clmom(2,iType,2))
WRITE (6,FMT=8030) iType,slmom,(clmom(3,iType,j),j=1,2) WRITE (6,FMT=8030) iType,slmom,(clmom(3,iType,j),j=1,2)
WRITE (16,FMT=8030) iType,slmom,(clmom(3,iType,j),j=1,2)
attributes = '' attributes = ''
WRITE(attributes(1),'(i0)') iType WRITE(attributes(1),'(i0)') iType
WRITE(attributes(2),'(f15.10)') slmom WRITE(attributes(2),'(f15.10)') slmom
......
...@@ -66,9 +66,7 @@ CONTAINS ...@@ -66,9 +66,7 @@ CONTAINS
CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs) CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
tecs(jatom,jspin) = sume/input%jspins - rhs tecs(jatom,jspin) = sume/input%jspins - rhs
WRITE (6,FMT=8010) jatom,jspin,tecs(jatom,jspin),sume/input%jspins WRITE (6,FMT=8010) jatom,jspin,tecs(jatom,jspin),sume/input%jspins
WRITE (16,FMT=8010) jatom,jspin,tecs(jatom,jspin),sume/input%jspins
! write(17) tec
! ---> simpson integration ! ---> simpson integration
dxx = atoms%dx(jatom) dxx = atoms%dx(jatom)
d = EXP(atoms%dx(jatom)) d = EXP(atoms%dx(jatom))
...@@ -81,10 +79,7 @@ CONTAINS ...@@ -81,10 +79,7 @@ CONTAINS
q = q + rad*rhoss(nm1+1) q = q + rad*rhoss(nm1+1)
ENDDO ENDDO
q = 2*q*dxx/3 q = 2*q*dxx/3
!+sb
WRITE (6,FMT=8000) q/input%jspins WRITE (6,FMT=8000) q/input%jspins
WRITE (16,FMT=8000) q/input%jspins
!-sb
qints(jatom,jspin) = q*atoms%neq(jatom) qints(jatom,jspin) = q*atoms%neq(jatom)
END DO ! end-do-loop input%jspins END DO ! end-do-loop input%jspins
......
...@@ -68,7 +68,6 @@ CONTAINS ...@@ -68,7 +68,6 @@ CONTAINS
nm = atoms%jri(n) nm = atoms%jri(n)
CALL intgr3(rhoc,atoms%rmsh(1,n),atoms%dx(n),nm,rhos) CALL intgr3(rhoc,atoms%rmsh(1,n),atoms%dx(n),nm,rhos)
sea = tec(n,jspin) + rhos sea = tec(n,jspin) + rhos
WRITE (16,FMT=8030) n,jspin,tec(n,jspin),sea
WRITE (6,FMT=8030) n,jspin,tec(n,jspin),sea WRITE (6,FMT=8030) n,jspin,tec(n,jspin),sea
seig = seig + atoms%neq(n)*sea seig = seig + atoms%neq(n)*sea
ENDDO ENDDO
...@@ -94,7 +93,6 @@ CONTAINS ...@@ -94,7 +93,6 @@ CONTAINS
ncmsh = MIN( ncmsh, DIMENSION%msh ) ncmsh = MIN( ncmsh, DIMENSION%msh )
rn = rnot* (d** (ncmsh-1)) rn = rnot* (d** (ncmsh-1))
WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom) WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
WRITE (16,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
DO j = 1,atoms%jri(jatom) DO j = 1,atoms%jri(jatom)
rhoss(j) = 0.0 rhoss(j) = 0.0
vrd(j) = vr(j,jatom) vrd(j) = vr(j,jatom)
...@@ -139,12 +137,13 @@ CONTAINS ...@@ -139,12 +137,13 @@ CONTAINS
IF (bmu > 99.) weight = occ(korb) IF (bmu > 99.) weight = occ(korb)
fl = fj + (.5e0)*isign(1,kappa(korb)) fl = fj + (.5e0)*isign(1,kappa(korb))
eig = -2* (z/ (fn+fl))**2 eig = -2* (z/ (fn+fl))**2
CALL differ(fn,fl,fj,c,z,dxx,rnot,rn,d,ncmsh,vrd, eig, a,b,ierr) CALL differ(fn,fl,fj,c,z,dxx,rnot,rn,d,ncmsh,vrd, eig, a,b,ierr)
stateEnergies(korb) = eig stateEnergies(korb) = eig
WRITE (6,FMT=8010) fn,fl,fj,eig,weight WRITE (6,FMT=8010) fn,fl,fj,eig,weight
WRITE (16,FMT=8010) fn,fl,fj,eig,weight
IF (ierr/=0) CALL juDFT_error("error in core-level routine" ,calledby ="cored") IF (ierr/=0) CALL juDFT_error("error in core-level routine" ,calledby ="cored")
IF (input%gw==1 .OR. input%gw==3) WRITE (15) NINT(fl),weight,eig,& IF (input%gw==1 .OR. input%gw==3) WRITE (15) NINT(fl),weight,eig,&
a(1:atoms%jri(jatom)),b(1:atoms%jri(jatom)) a(1:atoms%jri(jatom)),b(1:atoms%jri(jatom))
...@@ -192,8 +191,7 @@ CONTAINS ...@@ -192,8 +191,7 @@ CONTAINS
CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs) CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
tec(jatom,jspin) = sume - rhs tec(jatom,jspin) = sume - rhs
WRITE (6,FMT=8030) jatom,jspin,tec(jatom,jspin),sume WRITE (6,FMT=8030) jatom,jspin,tec(jatom,jspin),sume
WRITE (16,FMT=8030) jatom,jspin,tec(jatom,jspin),sume
! ---> simpson integration ! ---> simpson integration
rad = atoms%rmt(jatom) rad = atoms%rmt(jatom)
q = rad*rhoss(nm)/2. q = rad*rhoss(nm)/2.
...@@ -206,7 +204,6 @@ CONTAINS ...@@ -206,7 +204,6 @@ CONTAINS
q = 2*q*dxx/3 q = 2*q*dxx/3
!+sb !+sb
WRITE (6,FMT=8020) q/input%jspins WRITE (6,FMT=8020) q/input%jspins
WRITE (16,FMT=8020) q/input%jspins
!-sb !-sb
qint(jatom,jspin) = q*atoms%neq(jatom) qint(jatom,jspin) = q*atoms%neq(jatom)
attributes = '' attributes = ''
......
...@@ -59,7 +59,6 @@ CONTAINS ...@@ -59,7 +59,6 @@ CONTAINS
d = EXP(atoms%dx(jatom)) d = EXP(atoms%dx(jatom))
rn = rnot* (d** (ncmsh-1)) rn = rnot* (d** (ncmsh-1))
WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom) WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
WRITE (16,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
DO j = 1,atoms%jri(jatom) DO j = 1,atoms%jri(jatom)
vrd(j) = vr(j,jatom) vrd(j) = vr(j,jatom)
ENDDO ENDDO
...@@ -95,7 +94,6 @@ CONTAINS ...@@ -95,7 +94,6 @@ CONTAINS
e, a,b,ierr) e, a,b,ierr)
IF (ierr/=0) CALL juDFT_error("error in core-levels",calledby="etabinit") IF (ierr/=0) CALL juDFT_error("error in core-levels",calledby="etabinit")
WRITE (6,FMT=8010) fn,fl,fj,e,weight WRITE (6,FMT=8010) fn,fl,fj,e,weight
WRITE (16,FMT=8010) fn,fl,fj,e,weight
eig(korb) = e eig(korb) = e
ENDDO ENDDO
ic = 0 ic = 0
......
...@@ -76,7 +76,6 @@ CONTAINS ...@@ -76,7 +76,6 @@ CONTAINS
IF (input%film) THEN IF (input%film) THEN
WRITE (6,FMT=8000) (bkpt(i),i=1,3) WRITE (6,FMT=8000) (bkpt(i),i=1,3)
WRITE (16,FMT=8000) (bkpt(i),i=1,3)
8000 FORMAT (/,3x,'q(atom,l): k=',3f10.5,/,/,t8,'e',t13,'max',t18,& 8000 FORMAT (/,3x,'q(atom,l): k=',3f10.5,/,/,t8,'e',t13,'max',t18,&
& 'int',t22,'vac',t28,'spheres(s,p,d,f)') & 'int',t22,'vac',t28,'spheres(s,p,d,f)')
IF (banddos%dos) THEN IF (banddos%dos) THEN
...@@ -89,7 +88,6 @@ CONTAINS ...@@ -89,7 +88,6 @@ CONTAINS
END IF END IF
ELSE ELSE
WRITE (6,FMT=8010) (bkpt(i),i=1,3) WRITE (6,FMT=8010) (bkpt(i),i=1,3)
WRITE (16,FMT=8010) (bkpt(i),i=1,3)
8010 FORMAT (/,3x,'q(atom,l): k=',3f10.5,/,/,t8,'e',t13,'max',t18,& 8010 FORMAT (/,3x,'q(atom,l): k=',3f10.5,/,/,t8,'e',t13,'max',t18,&
& 'int',t24,'spheres(s,p,d,f)') & 'int',t24,'spheres(s,p,d,f)')
IF (banddos%dos) THEN IF (banddos%dos) THEN
...@@ -102,7 +100,6 @@ CONTAINS ...@@ -102,7 +100,6 @@ CONTAINS
DO iband = 1,nbands DO iband = 1,nbands
IF (sliceplot%slice) THEN IF (sliceplot%slice) THEN
WRITE (6,FMT=8030) iband,eig(iband) WRITE (6,FMT=8030) iband,eig(iband)
WRITE (16,FMT=8030) iband,eig(iband)
8030 FORMAT (' cdnval: slice for i=',i4,' and energy',1e12.4) 8030 FORMAT (' cdnval: slice for i=',i4,' and energy',1e12.4)
END IF END IF
...@@ -136,8 +133,6 @@ CONTAINS ...@@ -136,8 +133,6 @@ CONTAINS
IF (input%film) THEN IF (input%film) THEN
WRITE (6,FMT=8040) eig(iband),chstat(lqmax),itypqmax,& WRITE (6,FMT=8040) eig(iband),chstat(lqmax),itypqmax,&
& iqispc,iqvacpc, ((iqalpc(l,ityp),l=0,3),ityp=1,atoms%ntype) & iqispc,iqvacpc, ((iqalpc(l,ityp),l=0,3),ityp=1,atoms%ntype)
WRITE (16,FMT=8040) eig(iband),chstat(lqmax),itypqmax,&
& iqispc,iqvacpc, ((iqalpc(l,ityp),l=0,3),ityp=1,atoms%ntype)
8040 FORMAT (f10.4,2x,a1,i2,2x,2i3, (t26,6 (4i3,1x))) 8040 FORMAT (f10.4,2x,a1,i2,2x,2i3, (t26,6 (4i3,1x)))
IF (banddos%dos) THEN IF (banddos%dos) THEN
IF (banddos%ndir.NE.0) THEN IF (banddos%ndir.NE.0) THEN
...@@ -170,8 +165,6 @@ CONTAINS ...@@ -170,8 +165,6 @@ CONTAINS
ELSE ELSE
WRITE (6,FMT=8080) eig(iband),chstat(lqmax),itypqmax,& WRITE (6,FMT=8080) eig(iband),chstat(lqmax),itypqmax,&
& iqispc, ((iqalpc(l,ityp),l=0,3),ityp=1,atoms%ntype) & iqispc, ((iqalpc(l,ityp),l=0,3),ityp=1,atoms%ntype)
WRITE (16,FMT=8080) eig(iband),chstat(lqmax),itypqmax,&
& iqispc, ((iqalpc(l,ityp),l=0,3),ityp=1,atoms%ntype)
8080 FORMAT (f10.4,2x,a1,i2,2x,i3, (t26,6 (4i3,1x))) 8080 FORMAT (f10.4,2x,a1,i2,2x,i3, (t26,6 (4i3,1x)))
IF (banddos%dos) THEN IF (banddos%dos) THEN
IF (banddos%ndir.NE.0) THEN IF (banddos%ndir.NE.0) THEN
......
...@@ -456,8 +456,6 @@ CONTAINS ...@@ -456,8 +456,6 @@ CONTAINS
IF ((obsolete%lepr.EQ.1).AND.(mpi%irank.EQ.0)) THEN IF ((obsolete%lepr.EQ.1).AND.(mpi%irank.EQ.0)) THEN
WRITE ( 6,'(//,'' Reference energies for energy parameters'')') WRITE ( 6,'(//,'' Reference energies for energy parameters'')')
WRITE ( 6,'('' ----------------------------------------'')') WRITE ( 6,'('' ----------------------------------------'')')
WRITE (16,'(//,'' Reference energies for energy parameters'')')
WRITE (16,'('' ----------------------------------------'')')
ENDIF ENDIF
! !
spins: DO jsp = 1,input%jspins spins: DO jsp = 1,input%jspins
...@@ -473,7 +471,6 @@ CONTAINS ...@@ -473,7 +471,6 @@ CONTAINS
vbar = vr(j,0,n,jsp)/rj vbar = vr(j,0,n,jsp)/rj
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
WRITE ( 6,'('' spin'',i2,'', atom type'',i3,'' ='',f12.6,'' r='',f8.5)') jsp,n,vbar,rj WRITE ( 6,'('' spin'',i2,'', atom type'',i3,'' ='',f12.6,'' r='',f8.5)') jsp,n,vbar,rj
WRITE (16,'('' spin'',i2,'', atom type'',i3,'' ='',f12.6,'' r='',f8.5)') jsp,n,vbar,rj
ENDIF ENDIF
ELSE ELSE
vbar = 0.0 vbar = 0.0
...@@ -511,7 +508,6 @@ CONTAINS ...@@ -511,7 +508,6 @@ CONTAINS
vz0 = vz(1,ivac,jsp) vz0 = vz(1,ivac,jsp)
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
WRITE ( 6,'('' spin'',i2,'', vacuum '',i3,'' ='',f12.6)') jsp,ivac,vz0 WRITE ( 6,'('' spin'',i2,'', vacuum '',i3,'' ='',f12.6)') jsp,ivac,vz0
WRITE (16,'('' spin'',i2,'', vacuum '',i3,'' ='',f12.6)') jsp,ivac,vz0
ENDIF ENDIF
ENDIF ENDIF
evac(ivac,jsp) = enpara%evac0(ivac,jsp) + vz0 evac(ivac,jsp) = enpara%evac0(ivac,jsp) + vz0
......
...@@ -99,7 +99,6 @@ CONTAINS ...@@ -99,7 +99,6 @@ CONTAINS
phase = stars%rgphs(i1,i2,i3) phase = stars%rgphs(i1,i2,i3)
ind2 = stars%ig2(ind3) ind2 = stars%ig2(ind3)
IF (ind2.EQ.0) THEN IF (ind2.EQ.0) THEN
WRITE (16,FMT=8000) ik,jk
WRITE (6,FMT=8000) ik,jk WRITE (6,FMT=8000) ik,jk
8000 FORMAT (' **** error in map2 for 2-d stars',2i5) 8000 FORMAT (' **** error in map2 for 2-d stars',2i5)
CALL juDFT_error("error in map2 for 2-d stars",calledby ="vacfun") CALL juDFT_error("error in map2 for 2-d stars",calledby ="vacfun")
......
...@@ -144,8 +144,8 @@ CONTAINS ...@@ -144,8 +144,8 @@ CONTAINS
input,noco,cell,oneD,nk,usdus,rsoc,nsz,nmat, eig_so,zso) input,noco,cell,oneD,nk,usdus,rsoc,nsz,nmat, eig_so,zso)
CALL timestop("eigenso: alineso") CALL timestop("eigenso: alineso")
IF (mpi%irank.EQ.0) THEN IF (mpi%irank.EQ.0) THEN
WRITE (16,FMT=8010) nk,nsz WRITE (6,FMT=8010) nk,nsz
WRITE (16,FMT=8020) (eig_so(i),i=1,nsz) WRITE (6,FMT=8020) (eig_so(i),i=1,nsz)
ENDIF ENDIF
8010 FORMAT (1x,/,/,' #k=',i6,':',/,& 8010 FORMAT (1x,/,/,' #k=',i6,':',/,&
' the',i4,' SOC eigenvalues are:') ' the',i4,' SOC eigenvalues are:')
......
...@@ -50,7 +50,7 @@ CONTAINS ...@@ -50,7 +50,7 @@ CONTAINS
!Calculate radial soc-matrix elements !Calculate radial soc-matrix elements
DO n = 1,atoms%ntype DO n = 1,atoms%ntype
CALL sorad(atoms,input,n,vr(:atoms%jri(n),0,n,:),enpara,noco%l_spav,rsoc,usdus) CALL sorad(atoms,input,n,vr(:,0,n,:),enpara,noco%l_spav,rsoc,usdus)
END DO END DO
! !
......