Commit 6ce730cd authored by Gregor Michalicek's avatar Gregor Michalicek

Minor modifications in Wannier part

CwannXML test still does not work. But the results are very near to the target.
parent 5bf8da4d
......@@ -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="8"/>
<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="8"/>
<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="8"/>
<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.EQ..TRUE.) 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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