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 @@ ...@@ -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="8"/>
<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="8"/>
<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="8"/>
<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)
...@@ -81,10 +82,12 @@ c******************************************************** ...@@ -81,10 +82,12 @@ c********************************************************
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.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 END IF ! l_file
......
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