Removed IO to inf-file (unit=16)

cdn/cdntot.f90

@@ -98,8 +98,6 @@ CONTAINS
          q = q + qis
          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)
-         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))
          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
@@ -123,7 +121,6 @@ CONTAINS
       END DO ! loop over spins
       DEALLOCATE (lengths)
       WRITE (6,FMT=8020) qtot
-      WRITE (16,FMT=8020) qtot
       IF(l_printData) THEN
          CALL writeXMLElementFormPoly('totalCharge',(/'value'/),(/qtot/),reshape((/5,20/),(/1,2/)))
       END IF

cdn/cdnval.F90

@@ -154,7 +154,6 @@ SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,noco,input,banddos,cell,atoms,enpara,st
 
    IF (mpi%irank==0) THEN
       WRITE (6,FMT=8000) jspin
-      WRITE (16,FMT=8000) jspin
       CALL openXMLElementPoly('mtCharges',(/'spin'/),(/jspin/))
    END IF
 8000 FORMAT (/,/,10x,'valence density: spin=',i2)

cdn/m_perp.f90

@@ -57,11 +57,9 @@ CONTAINS
     my = 2*AIMAG(qa21(itype))
     mz = chmom(itype,1) - chmom(itype,2)
     WRITE  (6,8025) mx,my
-    WRITE (16,8025) mx,my
     !---> determine the polar angles of the moment vector in the local frame
     CALL pol_angle(mx,my,mz,betah,alphh)
     WRITE  (6,8026) betah,alphh
-    WRITE (16,8026) betah,alphh
 8025 FORMAT(2x,'--> local frame: ','mx=',f9.5,' my=',f9.5)
 8026 FORMAT(2x,'-->',10x,' delta beta=',f9.5,&
          &                   '  delta alpha=',f9.5)
@@ -79,9 +77,7 @@ CONTAINS
        mz = rho11 - rho22
        CALL pol_angle(mx,my,mz,betah,alphh)
        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 (16,8028) betah,alphh-alphdiff
 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)
 
@@ -96,7 +92,6 @@ CONTAINS
        my_mix = 2*AIMAG(rho21)
        mz_mix = rho11 - rho22
        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)
        ! if magnetic moment (in local frame!) is negative, direction of quantization
        ! has to be antiparallel! 
@@ -109,7 +104,6 @@ CONTAINS
        ! calculate angles alpha and beta in global frame
        CALL pol_angle(mx_mix,my_mix,mz_mix,betah,alphh)
        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)
        noco%alph(itype) = alphh
        noco%beta(itype) = betah
@@ -129,9 +123,7 @@ CONTAINS
        b_con_outy = scale*my
        !--->    mix input and output constraint fields
        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 (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(2,itype) = noco%b_con(2,itype) + noco%mix_b*b_con_outy
     ENDIF

cdn/pwden.F90

@@ -677,7 +677,6 @@ CONTAINS
                    ENDDO
                 ENDIF
                 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')
              ENDIF
           ENDIF

cdn/rot_den_mat.f

@@ -66,17 +66,14 @@ c---> check wether the diagonal elements of the rotated density
 c---> are real.
       DO ispin = 1,2
          IF (aimag(rho(ispin,ispin)).GT.eps) THEN
-            WRITE(16,8000)
-            WRITE( 6,8000)
             CALL juDFT_error("rotation of mag. failed",calledby
-     +           ="rot_den_mat")
-         ENDIF
-      ENDDO
- 8000 FORMAT('After the rotation of the density matrix in the'/
+     +           ="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
+      ENDDO
+ 
       rho11 = real(rho(1,1))
       rho22 = real(rho(2,2))
       rho21 =      rho(2,1)

cdn/vacden.F90

@@ -164,8 +164,7 @@ CONTAINS
     eps=0.01
     ic = CMPLX(0.,1.)
     !    ------------------
-    !     WRITE (16,'(a,i2)') 'nstars=',nstars
-
+   
     !     -----> set up mapping arrays
     IF (noco%l_ss) THEN
        jsp_start = 1

cdn_mt/cdnmt.F90

@@ -225,14 +225,12 @@ CONTAINS
     !$OMP END PARALLEL
 
     WRITE (6,FMT=8000)
-    WRITE (16,FMT=8000)
 8000 FORMAT (/,5x,'l-like charge',/,t6,'atom',t15,'s',t24,'p',&
          &     t33,'d',t42,'f',t51,'total')
 
     DO itype = 1,atoms%ntype
        DO ispin = jsp_start,jsp_end
           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)
           attributes = ''
           WRITE(attributes(1),'(i0)') itype

cdn_mt/magMoms.f90

@@ -28,13 +28,11 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments)
    CHARACTER(LEN=20)             :: attributes(4)
 
    WRITE (6,FMT=8000)
-   WRITE (16,FMT=8000)
    DO iType = 1,atoms%ntype
       sval = moments%svdn(iType,1) - moments%svdn(iType,input%jspins)
       stot = moments%stdn(iType,1) - moments%stdn(iType,input%jspins)
       scor = stot - sval
       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
 
    8000 FORMAT (/,/,10x,'spin density at the nucleus:',/,10x,'type',t25,&
@@ -43,14 +41,12 @@ SUBROUTINE magMoms(dimension,input,atoms,noco,vTot,moments)
    8010 FORMAT (i13,2x,3e20.8,5x,2e20.8)
 
    WRITE (6,FMT=8020)
-   WRITE (16,FMT=8020)
-
+  
    CALL openXMLElement('magneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
    iRepAtom = 1
    DO iType = 1, atoms%ntype
       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 (16,FMT=8030) iType,smom, (moments%chmom(iType,j),j=1,input%jspins)
       attributes = ''
       WRITE(attributes(1),'(i0)') iType
       WRITE(attributes(2),'(f15.10)') smom

cdn_mt/orbMagMoms.f90

@@ -29,7 +29,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
    thetai = noco%theta
    phii   = noco%phi
    WRITE (6,FMT=9020)
-   WRITE (16,FMT=9020)
    CALL openXMLElement('orbitalMagneticMomentsInMTSpheres',(/'units'/),(/'muBohr'/))
    DO iType = 1, atoms%ntype
       IF (noco%l_noco) THEN
@@ -52,7 +51,6 @@ SUBROUTINE orbMagMoms(input,atoms,noco,clmom)
                          sin(phii)*clmom(2,iType,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 = ''
       WRITE(attributes(1),'(i0)') iType
       WRITE(attributes(2),'(f15.10)') slmom

core/ccdnup.f90

@@ -66,9 +66,7 @@ CONTAINS
        CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
        tecs(jatom,jspin) = sume/input%jspins - rhs
        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
        dxx = atoms%dx(jatom)
        d = EXP(atoms%dx(jatom))
@@ -81,10 +79,7 @@ CONTAINS
           q = q + rad*rhoss(nm1+1)
        ENDDO
        q = 2*q*dxx/3
-       !+sb
        WRITE (6,FMT=8000) q/input%jspins
-       WRITE (16,FMT=8000) q/input%jspins
-       !-sb
        qints(jatom,jspin) = q*atoms%neq(jatom)
 
     END DO ! end-do-loop input%jspins

core/cored.F90

@@ -71,7 +71,6 @@ CONTAINS
             nm = atoms%jri(n)
             CALL intgr3(rhoc,atoms%rmsh(1,n),atoms%dx(n),nm,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
             seig = seig + atoms%neq(n)*sea
          ENDDO
@@ -97,7 +96,6 @@ CONTAINS
          ncmsh = MIN( ncmsh, DIMENSION%msh )
          rn = rnot* (d** (ncmsh-1))
          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)
             rhoss(j) = 0.
             vrd(j) = vr(j,jatom)
@@ -144,7 +142,6 @@ CONTAINS
                CALL differ(fn,fl,fj,c,z,dxx,rnot,rn,d,ncmsh,vrd, e, a,b,ierr)
                stateEnergies(korb) = e
                WRITE (6,FMT=8010) fn,fl,fj,e,weight
-               WRITE (16,FMT=8010) fn,fl,fj,e,weight
                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,e,&
                   a(1:atoms%jri(jatom)),b(1:atoms%jri(jatom))
@@ -175,8 +172,7 @@ CONTAINS
          CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
          tec(jatom,jspin) = sume - rhs
          WRITE (6,FMT=8030) jatom,jspin,tec(jatom,jspin),sume
-         WRITE (16,FMT=8030) jatom,jspin,tec(jatom,jspin),sume
-
+         
          !     ---> simpson integration
          rad = atoms%rmt(jatom)
          q = rad*rhoss(nm)/2.
@@ -189,7 +185,6 @@ CONTAINS
          q = 2*q*dxx/3
          !+sb
          WRITE (6,FMT=8020) q/input%jspins
-         WRITE (16,FMT=8020) q/input%jspins
          !-sb
          qint(jatom,jspin) = q*atoms%neq(jatom)
          attributes = ''

core/etabinit.F90

@@ -59,7 +59,6 @@ CONTAINS
        d = EXP(atoms%dx(jatom))
        rn = rnot* (d** (ncmsh-1))
        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)
           vrd(j) = vr(j,jatom)
        ENDDO
@@ -95,7 +94,6 @@ CONTAINS
                e, a,b,ierr)
           IF (ierr/=0)  CALL juDFT_error("error in core-levels",calledby="etabinit")
           WRITE (6,FMT=8010) fn,fl,fj,e,weight
-          WRITE (16,FMT=8010) fn,fl,fj,e,weight
           eig(korb) = e
        ENDDO
        ic = 0

dos/cdninf.f90

@@ -76,7 +76,6 @@ CONTAINS
 
     IF (input%film) THEN
        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,&
             &          'int',t22,'vac',t28,'spheres(s,p,d,f)')
        IF (banddos%dos) THEN
@@ -89,7 +88,6 @@ CONTAINS
        END IF
     ELSE
        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,&
             &          'int',t24,'spheres(s,p,d,f)')
        IF (banddos%dos) THEN
@@ -102,7 +100,6 @@ CONTAINS
     DO iband = 1,nbands
        IF (sliceplot%slice) THEN
           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)
        END IF
 
@@ -136,8 +133,6 @@ CONTAINS
        IF (input%film) THEN
           WRITE (6,FMT=8040) eig(iband),chstat(lqmax),itypqmax,&
                &        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)))
           IF (banddos%dos) THEN
              IF (banddos%ndir.NE.0) THEN
@@ -170,8 +165,6 @@ CONTAINS
        ELSE
           WRITE (6,FMT=8080) eig(iband),chstat(lqmax),itypqmax,&
                &        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)))
           IF (banddos%dos) THEN
              IF (banddos%ndir.NE.0) THEN

eigen/vacfun.f90

@@ -99,7 +99,6 @@ CONTAINS
           phase = stars%rgphs(i1,i2,i3)
           ind2 = stars%ig2(ind3)
           IF (ind2.EQ.0) THEN
-             WRITE (16,FMT=8000) ik,jk
              WRITE (6,FMT=8000) ik,jk
 8000         FORMAT (' **** error in map2 for 2-d stars',2i5)
              CALL juDFT_error("error in map2 for 2-d stars",calledby ="vacfun")

eigen_soc/eigenso.F90

@@ -144,8 +144,8 @@ CONTAINS
             input,noco,cell,oneD,nk,usdus,rsoc,nsz,nmat, eig_so,zso)
        CALL timestop("eigenso: alineso")
        IF (mpi%irank.EQ.0) THEN
-          WRITE (16,FMT=8010) nk,nsz
-          WRITE (16,FMT=8020) (eig_so(i),i=1,nsz)
+          WRITE (6,FMT=8010) nk,nsz
+          WRITE (6,FMT=8020) (eig_so(i),i=1,nsz)
        ENDIF
 8010   FORMAT (1x,/,/,' #k=',i6,':',/,&
             ' the',i4,' SOC eigenvalues are:')

fermi/dosef.f

@@ -52,7 +52,6 @@ c---  >    e1<ei<e2
          ENDDO
 !     gb         s = (2./jspins)*s
          s = sfac * s
-         WRITE (16,FMT=8000) ei,jsp,s
          WRITE (6,FMT=8000) ei,jsp,s
       ENDDO
 

fermi/dosint.f

@@ -39,7 +39,6 @@ c
                e1 = eig(i,k1,jsp)
                e2 = eig(i,k2,jsp)
                e3 = eig(i,k3,jsp)
-c     write(16,*) 'eig=',i,', ntria=',n,', e1,e2,e3=',e1,e2,e3
                CALL trisrt(e1,e2,e3,k1,k2,k3)
                IF (e1.LE.-9999.0) CYCLE
                IF (ei.LE.e1) CYCLE

fermi/fergwt.f90

@@ -93,7 +93,6 @@ CONTAINS
     ENDDO conv_loop
     workf = -hartree_to_ev_const*ef
     IF ( mpi%irank == 0 ) THEN
-       WRITE (16,FMT=8010) ef,workf,s
        WRITE (6,FMT=8010) ef,workf,s
     END IF
 8010 FORMAT (/,10x,'fermi energy=',f10.5,' har',3x,'work function=',&
@@ -138,7 +137,6 @@ CONTAINS
     chmom = s1 - input%jspins*s
     IF ( mpi%irank == 0 ) THEN
        WRITE (6,FMT=8050) seigv - seigv1,s1,chmom
-       WRITE (16,FMT=8050) seigv - seigv1,s1,chmom
     END IF
 8050 FORMAT (/,10x,'sum of eigenvalues-correction=',f12.5,/,10x,&
           'sum of weight                =',f12.5,/,10x,&

fermi/ferhis.f90

@@ -140,7 +140,6 @@ CONTAINS
     END IF
     IF ( mpi%irank == 0 ) THEN
        WRITE ( 6,FMT=8010) spindg* (ws-weight)
-       WRITE (16,FMT=8010) spindg* (ws-weight)
     END IF
     !
     !---> DETERMINE OCCUPATION AT THE FERMI LEVEL
@@ -177,7 +176,6 @@ CONTAINS
           IF (ink>n) THEN
              IF ( mpi%irank == 0 ) THEN
                 WRITE (6,*) 'CAUTION!!!  All calculated eigenvalues ', 'are below ef + 8kt.'
-                WRITE (16,*) 'CAUTION!!!  All calculated eigenvalues ', 'are below ef + 8kt.'
              END IF
           ENDIF
 
@@ -192,7 +190,6 @@ CONTAINS
              CALL ef_newton(n,mpi%irank, inkem,nocst,index,tkb,e, w_near_ef,ef,we)
              !
              IF ( mpi%irank == 0 ) THEN
-                WRITE (16,FMT=8030) ef,spindg*weight, spindg*w_below_emin,spindg* (w_below_emin+w_near_ef)
                 WRITE (6,FMT=8030) ef,spindg*weight, spindg*w_below_emin,spindg* (w_below_emin+w_near_ef)
              END IF
 

fermi/fertri.f

@@ -55,7 +55,6 @@
       DATA de/5.0e-3/
 
       IF ( irank == 0 ) THEN
-        WRITE (16,FMT=8000)
         WRITE (6,FMT=8000)
       END IF
  8000 FORMAT (/,/,10x,'linear triangular method')
@@ -96,7 +95,6 @@ c--->   write results of triang
          ELSE
             IF ( irank == 0 ) THEN
               WRITE (6,*)  'reading tetrahedrons from file kpts'
-              WRITE (16,*) 'reading tetrahedrons from file kpts'
             END IF
             OPEN (41,file='kpts',FORM='formatted',STATUS='old')
             DO i = 1, nkpt+1
@@ -130,11 +128,9 @@ c--->   write results of triang
            atr(i) = atr(i)/as
         ENDDO
         IF ( irank == 0 ) THEN
-          WRITE (16,FMT=8010) ntria,as
           WRITE (6,FMT=8010) ntria,as
           DO i = 1,ntria
             WRITE (6,FMT=8020) i, (itria(j,i),j=1,3),atr(i)
-            WRITE (16,FMT=8020) i, (itria(j,i),j=1,3),atr(i)
           ENDDO
         END IF
  8010   FORMAT (/