diff --git a/inpgen/set_inp.f90 b/inpgen/set_inp.f90 index ec54f533756aca7be5026018a76d30de8baf3252..655bf8b1512e01be06e70d1391636bd546110f99 100644 --- a/inpgen/set_inp.f90 +++ b/inpgen/set_inp.f90 @@ -163,7 +163,7 @@ banddos%sig_dos = 0.015 ; vacuum%tworkf = 0.0 ; scale = 1.0 ; scpos = 1.0 zc = 0.0 ; vacuum%locx(:) = 0.0 ; vacuum%locy(:) = 0.0 kpts%numSpecialPoints = 0 - input%ldauLinMix = .FALSE. ; input%ldauMixParam = -1.0 ; input%ldauSpinf = 1.0 + input%ldauLinMix = .FALSE. ; input%ldauMixParam = 0.05 ; input%ldauSpinf = 1.0 !+odim oneD%odd%mb = 0 ; oneD%odd%M = 0 ; oneD%odd%m_cyl = 0 ; oneD%odd%chi = 0 ; oneD%odd%rot = 0 diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90 index 05bcb1a4e3b89ca73b03ef62d2de360572d05b2b..e9eb6b7009fff53e020868c41dc5ed555fbef26a 100644 --- a/io/r_inpXML.F90 +++ b/io/r_inpXML.F90 @@ -642,14 +642,12 @@ SUBROUTINE r_inpXML(& ! Read in optional general LDA+U parameters - IF (TRIM(ADJUSTL(versionString)).EQ.'0.29') THEN - xPathA = '/fleurInput/calculationSetup/ldaU' - numberNodes = xmlGetNumberOfNodes(xPathA) - IF (numberNodes.EQ.1) THEN - input%ldauLinMix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_linMix')) - input%ldauMixParam = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mixParam')) - input%ldauSpinf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spinf')) - END IF + xPathA = '/fleurInput/calculationSetup/ldaU' + numberNodes = xmlGetNumberOfNodes(xPathA) + IF (numberNodes.EQ.1) THEN + input%ldauLinMix = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_linMix')) + input%ldauMixParam = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@mixParam')) + input%ldauSpinf = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@spinf')) END IF ! Read in optional q point mesh for spin spirals diff --git a/tests/tests/NiO_ldauXML/test.run1 b/tests/tests/NiO_ldauXML/test.run1 index 32d91206ec4a9fd0eaef2ca48bd6687e68bbbf5f..d9eb99dcc0af826a7edddea1ae578582ea1a7817 100644 --- a/tests/tests/NiO_ldauXML/test.run1 +++ b/tests/tests/NiO_ldauXML/test.run1 @@ -9,8 +9,8 @@ jt::testrun("$executable -xmlInput",$workdir); #now test output $result=jt::test_grepexists("$workdir/out","it= 9 is completed"); $result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.263,0.001); -$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3192.0110,0.001); -$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",0.361,0.01); -$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",1.83,0.03); +$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3191.9707,0.001); +$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",1.439,0.01); +$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",1.75,0.03); jt::stageresult($workdir,$result,"1");