Commit a7b7bfeb authored by Daniel Wortmann's avatar Daniel Wortmann

Reniced some output

parent 314e972b
......@@ -157,8 +157,8 @@ CONTAINS
ENDDO ink_loop
IF (ink>n) THEN
IF ( mpi%irank == 0 ) THEN
WRITE (6,*) 'CAUTION!!! All calculated eigenvalues ', 'are below results%ef + 8kt.'
WRITE (16,*) 'CAUTION!!! All calculated eigenvalues ', 'are below results%ef + 8kt.'
WRITE (6,*) 'CAUTION!!! All calculated eigenvalues ', 'are below ef + 8kt.'
WRITE (16,*) 'CAUTION!!! All calculated eigenvalues ', 'are below ef + 8kt.'
END IF
ENDIF
......@@ -297,8 +297,8 @@ CONTAINS
& ' reverts to the t=0 k method.')
8030 FORMAT (/,5x,'--> new fermi energy :',f11.6,' htr',&
& /,10x,'valence charge :',f11.6,' e ',/,10x,&
& 'actual charge blw results%ef-8kt :',f11.6,' e ',/,10x,&
& 'actual charge blw results%ef+8kt :',f11.6,' e ')
& 'actual charge blw ef-8kt :',f11.6,' e ',/,10x,&
& 'actual charge blw ef+8kt :',f11.6,' e ')
8040 FORMAT (/,10x,'sum of val. single particle energies: ',f20.10,&
& ' htr',/)
8050 FORMAT (/,10x,'bandgap :',f11.6,' htr')
......
......@@ -219,10 +219,10 @@ CONTAINS
!
RETURN
8020 FORMAT (/,'FERMIE:',/,&
& 10x,'first approx. to results%ef (T=0) :',f10.6,' htr',&
& 10x,'first approx. to ef (T=0) :',f10.6,' htr',&
& ' (energy of the highest occ. eigenvalue)',/,&
& 10x,'number of occ. states (T=0) :',i10,/,&
& 10x,'first approx. to results%seigv (T=0) :',f10.6,' htr',/,&
& 10x,'first approx. to seigv (T=0) :',f10.6,' htr',/,&
& 10x,'sum of weights of occ. states :',f10.6,/,&
& 10x,'sum of semicore eigenvalues :',f10.6,' htr',/,&
& 10x,'sum of semicore charge :',f10.6,' e',/)
......
......@@ -28,14 +28,10 @@
INQUIRE(unit=40,OPENED=l_opened)
if (.not.l_opened) return
WRITE (6,FMT=8030) 1
WRITE (id,FMT=8035) 1
WRITE (40,FMT=8035) 1,jspin,enpara%enmix(jspin)
WRITE (40,FMT=8035) jspin,enpara%enmix(jspin)
WRITE (40,FMT=8036)
8030 FORMAT (/,5x,'energy parameters for window',i2,/,t6,'atom',t15,&
& 's',t24,'p',t33,'d',t42,'f')
8035 FORMAT (5x,'energy parameters for window',i2,' spin ',i1,' mix=',f10.6)
8035 FORMAT (5x,'energy parameters for spin ',i1,' mix=',f10.6)
8036 FORMAT (t6,'atom',t15,'s',t24,'p',t33,'d',t42,'f')
DO n = 1,atoms%ntype
WRITE (6,FMT=8040) n, (enpara%el0(l,n,jspin),l=0,3),&
......@@ -91,7 +87,7 @@
!--> first line contains mixing parameter!
enpara%enmix(jsp) = 0.0
READ (40,FMT ='(48x,f10.6)',iostat=io_err) enpara%enmix(jsp)
READ (40,FMT ='(39x,f10.6)',iostat=io_err) enpara%enmix(jsp)
IF (io_err /= 0) THEN
!use defaults
enpara%lchange(:,:,jsp)=.false.
......@@ -171,7 +167,7 @@
8140 FORMAT (' -->',i3,1x,4f9.5,' change: ',4l1,' skiplo: ',i3)
8150 FORMAT (' vacuum parameter=',f9.5,' change: ',l1,&
& ' second vacuum=',f9.5)
8001 FORMAT ('READING enpara for spin: ',i1,' window:',i2)
8001 FORMAT ('READING enpara for spin: ',i1)
8000 FORMAT (/,' energy parameters:',/,t10,'s',t20,&
& 'p',t30,'d',t37,'higher l - - -')
8090 FORMAT ('Spin: ',i1,' -- ',i3,'eigenvalues')
......
......@@ -78,7 +78,7 @@ CONTAINS
READ (57) mit,alphan,(fm1(i),i=1,nmap),(sm1(i),i=1,nmap)
IF ( ABS(input%alpha-alphan) > 0.0001 ) THEN
WRITE (6,*) 'mixing parameter has been changed; reset'
WRITE (6,*) 'broyden algorithm or set input%alpha to',alphan
WRITE (6,*) 'broyden algorithm or set alpha to',alphan
CALL juDFT_error("mixing parameter (input) changed", calledby&
& ="broyden")
ENDIF
......
......@@ -7,10 +7,8 @@ MODULE m_brysh1
! spin up and spin down densities
!******************************************************
CONTAINS
SUBROUTINE brysh1(&
& input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
& intfac,vacfac,qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy,n_mmp,&
& nmap,nmaph,mapmt,mapvac,mapvac2,sout)
SUBROUTINE brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
intfac,vacfac,qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy,n_mmp, nmap,nmaph,mapmt,mapvac,mapvac2,sout)
USE m_types
IMPLICIT NONE
......@@ -145,8 +143,7 @@ CONTAINS
WRITE (6,*)'inconsitent:'
WRITE (6,8000) mapvac2,nvaccoeff2
8000 FORMAT ('mapvac2= ',i12,'nvaccoeff2= ',i12)
CALL juDFT_error("brysh1:# of vacuum coeff. inconsistent"&
& ,calledby ="brysh1")
CALL juDFT_error("brysh1:# of vacuum coeff. inconsistent" ,calledby ="brysh1")
ENDIF
END IF
ENDIF ! noco
......@@ -173,8 +170,7 @@ CONTAINS
WRITE(6,*)'inconsitent:'
WRITE (6,8010) mapvac,nvaccoeff
8010 FORMAT ('mapvac= ',i12,'nvaccoeff= ',i12)
CALL juDFT_error("brysh1: # of vacuum coeff. inconsistent"&
& ,calledby ="brysh1")
CALL juDFT_error("brysh1: # of vacuum coeff. inconsistent" ,calledby ="brysh1")
ENDIF
ENDIF
......@@ -184,30 +180,26 @@ CONTAINS
WRITE(6,*)'dimensions:'
WRITE (6,8040) mapmt,mapmtd
8040 FORMAT ('mapmt= ',i12,' > mapmtd= ',i12)
CALL juDFT_error("brysh1: mapmt > mapmtd (dimensions)",calledby&
& ="brysh1")
CALL juDFT_error("brysh1: mapmt > mapmtd (dimensions)",calledby ="brysh1")
ENDIF
nmap = j
nall = (intfac*stars%ng3 + mapmt + mapvac + 49*2*atoms%n_u )*input%jspins
IF (noco%l_noco) nall = nall + 2*stars%ng3 + mapvac2
IF (nall.NE.nmap) THEN
WRITE(6,*)'The input%total number of charge density coefficients is'
WRITE(6,*)'The total number of charge density coefficients is'
WRITE(6,*)'inconsitent:'
WRITE (6,8020) nall,nmap
8020 FORMAT ('nall= ',i12,'not equal nmap= ',i12)
WRITE (6,'(a,i5,a,i5)') 'nall = ',nall,' nmap = ',nmap
CALL juDFT_error&
& ("brysh1: input # of charge density coeff. inconsistent"&
& ,calledby ="brysh1")
CALL juDFT_error ("brysh1: input # of charge density coeff. inconsistent" ,calledby ="brysh1")
ENDIF
IF (nmap.GT.SIZE(sout)) THEN
WRITE(6,*)'The input%total number of charge density coefficients is'
WRITE(6,*)'The total number of charge density coefficients is'
WRITE(6,*)'larger than the dimensions:'
WRITE (6,8030) nmap,SIZE(sout)
8030 FORMAT ('nmap= ',i12,' > size(sout)= ',i12)
CALL juDFT_error("brysh1: nmap > mmap (dimensions)",calledby&
& ="brysh1")
CALL juDFT_error("brysh1: nmap > mmap (dimensions)",calledby ="brysh1")
ENDIF
END SUBROUTINE brysh1
......
......@@ -221,7 +221,7 @@ CONTAINS
WRITE (16,FMT=8000) iter,dis(1)
8000 FORMAT (/,'----> distance of the potential for it=',i3,':',f11.6, ' mhtr/bohr**3')
WRITE(6,*) "Details of potential differences for each atom type"
WRITE(6,*) "Atom :input%total difference: difference of first sphhar"
WRITE(6,*) "Atom: total difference: difference of first sphhar"
DO n=1,atoms%ntype
WRITE(6,"(i5,' : ',f10.6,' : ',4f10.6)") n,pdis(4,n,1),pdis(0:3,n,1)
ENDDO
......@@ -231,7 +231,7 @@ CONTAINS
WRITE (16,FMT=8010) iter,dis(2)
8010 FORMAT (/,'----> distance of spin potential for it=',i3,':', f11.6,' mhtr/bohr**3')
WRITE(6,*) "Details of potential differences for each atom type"
WRITE(6,*) "Atom :input%total difference: difference of first sphhar"
WRITE(6,*) "Atom: total difference: difference of first sphhar"
DO n=1,atoms%ntype
WRITE(6,"(i5,' : ',f10.6,' : ',4f10.6)") n,pdis(4,n,2),pdis(0:3,n,2)
ENDDO
......
......@@ -79,7 +79,7 @@ CONTAINS
CALL priv_fleur_vdW(cell,stars, &
n_grid,e_vdW,v_grid,.TRUE.)
WRITE(6,*) "------ vdW-Potential code by jij%M. Callsen included-------"
WRITE(6,*) "------ vdW-Potential code by M. Callsen included-------"
WRITE(6,*) "vdW-Energy contribution:",e_vdW
......
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