Commit e79f1bee authored by Gregor Michalicek's avatar Gregor Michalicek

Adjust dimension%neigd if it is too small for Wannier part

parent c2bfc37a
...@@ -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="13.90" GmaxXC="11.60000000" numbands="8"/> <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="13.90" GmaxXC="11.60000000" numbands="8"/> <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="13.90" GmaxXC="11.60000000" numbands="8"/> <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"/>
......
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