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(&
wann%band_max(2) = wann%band_max(1)
END IF
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
xPathA = '/fleurInput/output/wannier/jobList'
......
......@@ -4,7 +4,7 @@
unnamed project
</comment>
<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"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
......@@ -16,7 +16,7 @@
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="3" gamma="F">
<kPointCount count="3" gamma="F"/>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.50000000"/>
</calculationSetup>
......
......@@ -4,7 +4,7 @@
unnamed project
</comment>
<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"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
......
......@@ -4,7 +4,7 @@
unnamed project
</comment>
<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"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="99"/>
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
......
......@@ -68,6 +68,7 @@ c********************************************************
close(987)
ELSE
nkpts = kpts%nkpt
write(6,*)"wann_get_kpts: nkpts=",nkpts
if(l_readkpts)then
do iter=1,nkpts
kpoints(:,iter) = kpts%bk(:,iter)
......@@ -80,11 +81,13 @@ c********************************************************
kpoints=kpoints/scale
if(film.and..not.l_onedimens)then
kpoints(3,:)=0.0
endif
endif
endif
IF (l_readkpts) THEN
do iter=1,nkpts
write(6,*)kpoints(:,iter)
enddo
endif
END IF
end subroutine wann_get_kpts
end module m_wann_get_kpts
......@@ -575,6 +575,13 @@ subroutine wann_read_inp(input,l_p0,wann)
endif
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
......
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