Commit e0f3637c authored by Gregor Michalicek's avatar Gregor Michalicek

First bug fixes for last commit.

parent 78ada2fa
......@@ -344,7 +344,7 @@ CONTAINS
END SELECT
input%alpha = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@alpha'))
input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@preconditioning_param'))
input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@precondParam'))
input%spinf = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@spinf'))
! Get parameters for core electrons
......@@ -2168,7 +2168,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
numberNodes = xmlGetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
banddos%unfoldband = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@unfoldband'))
banddos%unfoldband = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@unfoldBand'))
banddos%s_cell_x = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@supercellX'))
banddos%s_cell_y = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@supercellY'))
banddos%s_cell_z = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@supercellZ'))
......
......@@ -168,8 +168,8 @@ SUBROUTINE w_inpXML(&
110 FORMAT(' <cutoffs Kmax="',f0.8,'" Gmax="',f0.8,'" GmaxXC="',f0.8,'" numbands="',i0,'"/>')
WRITE (fileNum,110) input%rkmax,stars%gmaxInit,xcpot%gmaxxc,input%gw_neigd
! <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" preconditioning_param="0.0" spinf="2.00"/>
120 FORMAT(' <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" preconditioning_param="',f3.1,'" spinf="',f0.8,'"/>')
! <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" precondParam="0.0" spinf="2.00"/>
120 FORMAT(' <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" precondParam="',f3.1,'" spinf="',f0.8,'"/>')
SELECT CASE (input%imix)
CASE (1)
mixingScheme='straight'
......@@ -675,8 +675,8 @@ SUBROUTINE w_inpXML(&
390 FORMAT(' <vacuumDOS layers="',i0,'" integ="',l1,'" star="',l1,'" nstars="',i0,'" locx1="',f0.5,'" locy1="',f0.5,'" locx2="',f0.5,'" locy2="',f0.5,'" nstm="',i0,'" tworkf="',f0.5,'"/>')
WRITE (fileNum,390) vacuum%layers,input%integ,vacuum%starcoeff,vacuum%nstars,vacuum%locx(1),vacuum%locy(1),vacuum%locx(2),vacuum%locy(2),vacuum%nstm,vacuum%tworkf
! <unfoldingBand unfoldband="F" supercellX="1" supercellY="1" supercellZ="1"/>
395 FORMAT(' <unfoldingBand unfoldband="',l1,'" supercellX="',i0,'" supercellY="',i0,'" supercellZ="',i0,'"/>')
! <unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
395 FORMAT(' <unfoldingBand unfoldBand="',l1,'" supercellX="',i0,'" supercellY="',i0,'" supercellZ="',i0,'"/>')
WRITE (fileNum,395) banddos%unfoldband, banddos%s_cell_x, banddos%s_cell_y, banddos%s_cell_z
! <plotting iplot="F" score="F" plplot="F"/>
......
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