Commit 007d1732 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 1e0c1da1 e79f1bee
...@@ -1878,6 +1878,11 @@ SUBROUTINE r_inpXML(& ...@@ -1878,6 +1878,11 @@ SUBROUTINE r_inpXML(&
wann%band_max(2) = wann%band_max(1) wann%band_max(2) = wann%band_max(1)
END IF END IF
wann%l_byindex = .TRUE. wann%l_byindex = .TRUE.
IF(input%l_wann) THEN
IF (dimension%neigd.LT.MAX(wann%band_max(1),wann%band_max(2))) THEN
dimension%neigd = MAX(wann%band_max(1),wann%band_max(2))
END IF
END IF
END IF END IF
xPathA = '/fleurInput/output/wannier/jobList' xPathA = '/fleurInput/output/wannier/jobList'
......
...@@ -4,7 +4,7 @@ ...@@ -4,7 +4,7 @@
unnamed project unnamed project
</comment> </comment>
<calculationSetup> <calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="13.79155315" GmaxXC="11.60000000" numbands="0"/> <cutoffs Kmax="4.00000000" Gmax="13.90" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/> <scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/> <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/> <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
...@@ -16,7 +16,7 @@ ...@@ -16,7 +16,7 @@
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/> <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/> <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000"> <bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="3" gamma="F"> <kPointCount count="3" gamma="F"/>
</bzIntegration> </bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.50000000"/> <energyParameterLimits ellow="-.80000000" elup="1.50000000"/>
</calculationSetup> </calculationSetup>
......
...@@ -4,7 +4,7 @@ ...@@ -4,7 +4,7 @@
unnamed project unnamed project
</comment> </comment>
<calculationSetup> <calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="13.79155315" GmaxXC="11.60000000" numbands="0"/> <cutoffs Kmax="4.00000000" Gmax="13.90" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/> <scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/> <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/> <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
......
...@@ -4,7 +4,7 @@ ...@@ -4,7 +4,7 @@
unnamed project unnamed project
</comment> </comment>
<calculationSetup> <calculationSetup>
<cutoffs Kmax="4.00000000" Gmax="13.79155315" GmaxXC="11.60000000" numbands="0"/> <cutoffs Kmax="4.00000000" Gmax="13.90" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/> <scfLoop itmax="1" minDistance=".00000000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/> <coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/> <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
......
...@@ -68,6 +68,7 @@ c******************************************************** ...@@ -68,6 +68,7 @@ c********************************************************
close(987) close(987)
ELSE ELSE
nkpts = kpts%nkpt nkpts = kpts%nkpt
write(6,*)"wann_get_kpts: nkpts=",nkpts
if(l_readkpts)then if(l_readkpts)then
do iter=1,nkpts do iter=1,nkpts
kpoints(:,iter) = kpts%bk(:,iter) kpoints(:,iter) = kpts%bk(:,iter)
...@@ -80,11 +81,13 @@ c******************************************************** ...@@ -80,11 +81,13 @@ c********************************************************
kpoints=kpoints/scale kpoints=kpoints/scale
if(film.and..not.l_onedimens)then if(film.and..not.l_onedimens)then
kpoints(3,:)=0.0 kpoints(3,:)=0.0
endif endif
endif
IF (l_readkpts) THEN
do iter=1,nkpts do iter=1,nkpts
write(6,*)kpoints(:,iter) write(6,*)kpoints(:,iter)
enddo enddo
endif END IF
end subroutine wann_get_kpts end subroutine wann_get_kpts
end module m_wann_get_kpts end module m_wann_get_kpts
...@@ -575,6 +575,13 @@ subroutine wann_read_inp(input,l_p0,wann) ...@@ -575,6 +575,13 @@ subroutine wann_read_inp(input,l_p0,wann)
endif endif
enddo enddo
IF (wann%l_byindex) THEN
if(l_p0)write(6,*)"band_min1=",wann%band_min(1)
if(l_p0)write(6,*)"band_max1=",wann%band_max(1)
if(l_p0)write(6,*)"band_min2=",wann%band_min(2)
if(l_p0)write(6,*)"band_max2=",wann%band_max(2)
END IF
END IF ! l_file END IF ! l_file
......
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