Commit 94c3cc64 authored by Robin Hilgers's avatar Robin Hilgers

Modified fleur files to make iplot an integer again (and to make it great again of course)

parent ecd2a603
......@@ -184,7 +184,7 @@ CONTAINS
INQUIRE(file="cdn1",exist=l_opti)
IF (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
l_opti=.NOT.l_opti
IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
IF ((sliceplot%iplot.NE.0).OR.(input%strho).OR.(input%swsp).OR.&
& (input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
!
......
......@@ -173,7 +173,7 @@
!
ENDIF ! (mpi%irank == 0)
CALL stepf(sym,stars,atoms,oneD, input,cell, vacuum,mpi)
IF (.NOT.sliceplot%iplot) THEN
IF (sliceplot%iplot.EQ.0) THEN
IF ( mpi%irank == 0 ) THEN
CALL convn(DIMENSION,atoms,stars)
......
......@@ -523,7 +523,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
INQUIRE(file="cdn1",exist=l_opti)
if (noco%l_noco) INQUIRE(file="rhomat_inp",exist=l_opti)
l_opti=.not.l_opti
IF ((sliceplot%iplot).OR.(input%strho).OR.(input%swsp).OR.&
IF ((sliceplot%iplot.NE.0).OR.(input%strho).OR.(input%swsp).OR.&
(input%lflip).OR.(input%l_bmt)) l_opti = .TRUE.
IF (.NOT.l_opti) THEN
......@@ -546,7 +546,7 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
CALL timestart("stepf")
CALL stepf(sym,stars,atoms,oneD,input,cell,vacuum,mpi)
CALL timestop("stepf")
IF (.NOT.sliceplot%iplot) THEN
IF (sliceplot%iplot.EQ.0) THEN
IF (mpi%irank.EQ.0) THEN
CALL convn(DIMENSION,atoms,stars)
CALL e_field(atoms,DIMENSION,stars,sym,vacuum,cell,input,field%efield)
......
......@@ -140,7 +140,7 @@
input%gauss= .false. ; input%tria = .false.
sliceplot%slice= .false. ; input%swsp = .false.
input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false.
sliceplot%iplot= .false. ; input%score = .false. ; sliceplot%plpot = .false.
sliceplot%iplot= 0 ; input%score = .false. ; sliceplot%plpot = .false.
input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true.
noco%l_noco = noco%l_ss ; input%jspins = 1
......
......@@ -1924,7 +1924,7 @@ CONTAINS
input%vchk = .FALSE.
input%cdinf = .FALSE.
sliceplot%iplot = .FALSE.
sliceplot%iplot = 0
input%score = .FALSE.
sliceplot%plpot = .FALSE.
......@@ -1962,7 +1962,7 @@ CONTAINS
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
sliceplot%iplot = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@iplot'))
sliceplot%iplot = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@iplot'))
input%score = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@score'))
sliceplot%plpot = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plplot'))
END IF
......
......@@ -931,7 +931,7 @@
END IF
band = .false.
WRITE (5,9240) sliceplot%iplot,input%score,sliceplot%plpot,band
9240 FORMAT ('iplot=',l1,',score=',l1,',plpot=',l1,',band=',l1)
9240 FORMAT ('iplot=',i5,',score=',l1,',plpot=',l1,',band=',l1)
WRITE (5,9250) sliceplot%kk,sliceplot%e1s,sliceplot%e2s,sliceplot%nnne,input%pallst
9250 FORMAT (i3,2f10.6,',nnne=',i3,',pallst=',l1)
WRITE(5,*) "No relaxation with old input anymore"
......
......@@ -679,8 +679,8 @@ SUBROUTINE w_inpXML(&
395 FORMAT(' <unfoldingBand unfoldBand="',l1,'" supercellX="',i0,'" supercellY="',i0,'" supercellZ="',i0,'"/>')
WRITE (fileNum,395) banddos%unfoldband, banddos%s_cell_x, banddos%s_cell_y, banddos%s_cell_z
! <plotting iplot="F" score="F" plplot="F"/>
400 FORMAT(' <plotting iplot="',l1,'" score="',l1,'" plplot="',l1,'"/>')
! <plotting iplot="0" score="F" plplot="F"/>
400 FORMAT(' <plotting iplot="',i5,'" score="',l1,'" plplot="',l1,'"/>')
WRITE (fileNum,400) sliceplot%iplot,input%score,sliceplot%plpot
! <chargeDensitySlicing numkpt="0" minEigenval="0.000000" maxEigenval="0.000000" nnne="0" pallst="F"/>
......
......@@ -580,7 +580,7 @@
</xsd:complexType>
<xsd:complexType name="PlottingType">
<xsd:attribute default="F" name="iplot" type="FleurBool" use="optional"/>
<xsd:attribute default="0" name="iplot" type="xsd:positiveInteger" use="optional"/>
<xsd:attribute default="F" name="score" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/>
</xsd:complexType>
......
......@@ -820,7 +820,7 @@
</xsd:complexType>
<xsd:complexType name="PlottingType">
<xsd:attribute default="F" name="iplot" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="iplot" type="xsd:positiveInteger" use="optional"/>
<xsd:attribute default="F" name="score" type="FleurBool" use="optional"/>
<xsd:attribute default="F" name="plplot" type="FleurBool" use="optional"/>
</xsd:complexType>
......
......@@ -155,7 +155,7 @@
kpts%ntet = 1
kpts%numSpecialPoints = 1
sliceplot%iplot=.FALSE.
sliceplot%iplot=0
sliceplot%kk = 0
sliceplot%e1s = 0.0
sliceplot%e2s = 0.0
......
......@@ -57,7 +57,7 @@ CONTAINS
i(27)=vacuum%nstars ; i(28)=vacuum%nstm ; i(29)=oneD%odd%nq2 ; i(30)=oneD%odd%nop
i(31)=input%gw ; i(32)=input%gw_neigd ; i(33)=hybrid%ewaldlambda ; i(34)=hybrid%lexp
i(35)=hybrid%bands1 ; i(36)=input%maxiter ; i(37)=input%imix ; i(38)=banddos%orbCompAtom
i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z
i(39)=input%kcrel;i(40)=banddos%s_cell_x;i(41)=banddos%s_cell_y;i(42)=banddos%s_cell_z; i(43)=sliceplot%iplot
r(1)=cell%omtil ; r(2)=cell%area ; r(3)=vacuum%delz ; r(4)=cell%z1 ; r(5)=input%alpha
r(6)=sliceplot%e1s ; r(7)=sliceplot%e2s ; r(8)=noco%theta; r(9)=noco%phi; r(10)=vacuum%tworkf
......@@ -71,7 +71,7 @@ CONTAINS
l(1)=input%eonly ; l(2)=input%l_useapw ; l(3)=input%secvar ; l(4)=sym%zrfs ; l(5)=input%film
l(6)=sym%invs ; l(7)=sym%invs2 ; l(8)=input%l_bmt ; l(9)=input%l_f ; l(10)=input%cdinf
l(11)=banddos%dos ; l(12) = hybrid%l_hybrid ; l(13)=banddos%vacdos ; l(14)=input%integ ; l(15)=sliceplot%iplot
l(11)=banddos%dos ; l(12) = hybrid%l_hybrid ; l(13)=banddos%vacdos ; l(14)=input%integ
l(16)=input%strho ; l(17)=input%swsp ; l(18)=input%lflip
l(21)=input%pallst ; l(22)=sliceplot%slice ; l(23)=noco%l_soc ; l(24)=vacuum%starcoeff
l(25)=noco%l_noco ; l(26)=noco%l_ss; l(27)=noco%l_mperp; l(28)=noco%l_constr
......@@ -91,7 +91,7 @@ CONTAINS
sliceplot%nnne=i(17) ; banddos%ndir=i(18) ; stars%mx1=i(19) ; stars%mx2=i(20) ; stars%mx3=i(21)
input%jspins=i(12) ; vacuum%nvac=i(13) ; input%itmax=i(14) ; sliceplot%kk=i(15) ; vacuum%layers=i(16)
stars%ng2=i(7) ; stars%ng3=i(8) ; vacuum%nmz=i(9) ; vacuum%nmzxy=i(10) ; obsolete%lepr=i(11)
atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42)
atoms%ntype=i(3) ; banddos%orbCompAtom=i(38);banddos%s_cell_x=i(40);banddos%s_cell_y=i(41);banddos%s_cell_z=i(42) ;sliceplot%iplot=i(43)
input%coretail_lmax=i(2) ; input%kcrel=i(39)
stars%kimax=i(25);stars%kimax2=i(26)
!
......@@ -114,7 +114,7 @@ CONTAINS
input%pallst=l(21) ; sliceplot%slice=l(22) ; noco%l_soc=l(23) ; vacuum%starcoeff=l(24)
input%strho=l(16) ; input%swsp=l(17) ; input%lflip=l(18)
banddos%dos=l(11) ; hybrid%l_hybrid=l(12) ; banddos%vacdos=l(13) ; banddos%l_orb=l(33) ; banddos%l_mcd=l(34)
input%integ=l(14) ; sliceplot%iplot=l(15)
input%integ=l(14)
sym%invs=l(6) ; sym%invs2=l(7) ; input%l_bmt=l(8) ; input%l_f=l(9) ; input%cdinf=l(10)
input%eonly=l(1) ; input%secvar=l(3) ; sym%zrfs=l(4) ; input%film=l(5)
field%efield%l_segmented = l(38) ; sym%symor=l(39); field%efield%dirichlet = l(40)
......
......@@ -99,7 +99,7 @@ swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
......
......@@ -99,7 +99,7 @@ swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
......
......@@ -107,7 +107,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -55,7 +55,7 @@
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
......
......@@ -55,7 +55,7 @@
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="-1" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.0" energyUp="0.0"/>
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=t
iplot=0,score=F,plpot=F,band=t
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -47,7 +47,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -46,7 +46,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -44,7 +44,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -34,7 +34,7 @@ swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -44,7 +44,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="-1" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -31,7 +31,7 @@ swsp=F 0.00
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 001
......
......@@ -290,7 +290,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
</output>
......
......@@ -290,7 +290,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<wannier ms="F" sgwf="F" socgwf="F" bsComf="F" atomList="F">
......
......@@ -290,7 +290,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<wannier ms="F" sgwf="F" socgwf="F" bsComf="F" atomList="F">
......
......@@ -48,7 +48,7 @@
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
......
......@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
......
......@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
......
......@@ -40,7 +40,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
......
......@@ -29,7 +29,7 @@ swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
......
......@@ -40,7 +40,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -63,7 +63,7 @@
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
......
......@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -49,7 +49,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -50,7 +50,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -51,7 +51,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -34,7 +34,7 @@ swsp=F 2.20 2.20
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
......
......@@ -49,7 +49,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -30,7 +30,7 @@ swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
......
......@@ -30,7 +30,7 @@ swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
......
......@@ -49,7 +49,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -56,7 +56,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
</output>
......
......@@ -57,7 +57,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
</output>
......
......@@ -56,7 +56,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
</output>
......
......@@ -66,7 +66,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -57,7 +57,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -65,7 +65,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -59,7 +59,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -65,7 +65,7 @@
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
......
......@@ -49,7 +49,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......
......@@ -45,7 +45,7 @@ swsp=F 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
iplot=0,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111
......