Commit d1342354 authored by Daniel Wortmann's avatar Daniel Wortmann

Fixed some tests

parent 7c453ce5
......@@ -113,7 +113,7 @@ CONTAINS
denCoeffs%cclo(1,1,itype,ispin),denCoeffs%acnmt(0,1,1,itype,ispin),&
denCoeffs%bcnmt(0,1,1,itype,ispin),denCoeffs%ccnmt(1,1,1,itype,ispin),&
f(1,1,0,ispin),g(1,1,0,ispin),&
rho(:,0:,itype,ispin),qmtllo,moments%rhoLRes(:,0:,:,itype,ispin))
rho(:,0:,itype,ispin),moments%rhoLRes(:,0:,:,itype,ispin),qmtllo)
!---> l-decomposed density for each atom type
......
......@@ -284,7 +284,7 @@ MODULE m_types_atoms
this%zatom(n) = this%nz(n)
this%flipSpinPhi(n) = evaluateFirstOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPaths))//'/@flipSpinPhi'))
this%flipSpinTheta(n) = evaluateFirstOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xpaths))//'/@flipSpinTheta'))
this%flipSpinScale(n) = evaluateFirstOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xpaths))//'/@flipSpinScale'))
this%flipSpinScale(n) = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xpaths))//'/@flipSpinScale'))
this%bmu(n) = evaluateFirstOnly(xml%getAttributeValue(TRIM(ADJUSTL(xPaths))//'/@magMom'))
!Now the xml elements
......
......@@ -339,7 +339,7 @@ CONTAINS
xPathA = '/fleurInput/output/plotting'
numberNodes = xml%GetNumberOfNodes(xPathA)
IF (numberNodes.EQ.1) THEN
this%score = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@score'))
!this%score = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@score'))
END IF
! Read in optional specialOutput switches
xPathA = '/fleurInput/output/specialOutput'
......
......@@ -65,7 +65,7 @@ CONTAINS
IF (numberNodes.EQ.1) THEN
this%iplot = evaluateFirstOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@iplot'))
this%plpot = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plplot'))
!this%plpot = evaluateFirstBoolOnly(xml%GetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@plplot'))
END IF
xPathA = '/fleurInput/output/chargeDensitySlicing'
......
......@@ -21,9 +21,9 @@ MODULE m_types_xml
INTEGER:: id
CONTAINS
PROCEDURE :: init
PROCEDURE,NOPASS :: GetNumberOfNodes
PROCEDURE,NOPASS :: SetAttributeValue
PROCEDURE,NOPASS :: GetAttributeValue
PROCEDURE,NOPASS :: GetNumberOfNodes
PROCEDURE,NOPASS :: SetAttributeValue
PROCEDURE,NOPASS :: GetAttributeValue
PROCEDURE,NOPASS :: getIntegerSequenceFromString
PROCEDURE :: read_q_list
PROCEDURE,NOPASS :: popFirstStringToken
......@@ -43,7 +43,7 @@ CONTAINS
SUBROUTINE init(xml)
USE iso_c_binding
CLASS(t_xml),INTENT(IN)::xml
INTEGER :: errorStatus
CHARACTER(LEN=200,KIND=c_char) :: schemaFilename, docFilename
INTEGER :: i,numberNodes
......@@ -55,13 +55,13 @@ CONTAINS
INTEGER(c_int) dropInputSchema
END FUNCTION dropInputSchema
END INTERFACE
errorStatus = 0
errorStatus = dropInputSchema()
IF(errorStatus.NE.0) THEN
CALL juDFT_error('Error: Cannot print out FleurInputSchema.xsd')
END IF
schemaFilename = "FleurInputSchema.xsd"//C_NULL_CHAR
docFilename = "inp.xml"//C_NULL_CHAR
CALL InitInterface()
......@@ -69,13 +69,13 @@ CONTAINS
CALL ParseDoc(docFilename)
CALL ValidateDoc()
CALL InitXPath()
! Check version of inp.xml
versionString = xml%GetAttributeValue('/fleurInput/@fleurInputVersion')
IF((TRIM(ADJUSTL(versionString)).NE.'0.30')) THEN
CALL juDFT_error('version number of inp.xml file is not compatible with this fleur version')
END IF
! Read in constants
xPathA = '/fleurInput/constants/constant'
numberNodes = xml%GetNumberOfNodes(xPathA)
......@@ -101,7 +101,7 @@ CONTAINS
FUNCTION get_nlo(xml)
CLASS(t_xml),INTENT(IN)::xml
INTEGER,ALLOCATABLE::get_nlo(:)
INTEGER n
ALLOCATE(get_nlo(xml%get_ntype()))
DO n=1,xml%get_ntype()
......@@ -113,7 +113,7 @@ CONTAINS
CLASS(t_xml),INTENT(IN)::xml
INTEGER::itype
CHARACTER(len=:),ALLOCATABLE::speciesPath
INTEGER :: i
CHARACTER(len=200)::xpath,species
!First determine name of species from group
......@@ -130,7 +130,7 @@ CONTAINS
WRITE(xpath,*) itype
CALL judft_error("No species found for name "//TRIM(species)//" used in atom group "//TRIM(xpath))
END FUNCTION speciesPath
FUNCTION groupPath(itype)
......@@ -144,7 +144,7 @@ CONTAINS
INTEGER FUNCTION get_nat(xml)
CLASS(t_xml),INTENT(IN)::xml
INTEGER ntype,n
CHARACTER(len=100)::xpath
get_nat=0
......@@ -158,7 +158,7 @@ CONTAINS
INTEGER FUNCTION get_ntype(xml)
CLASS(t_xml),INTENT(IN)::xml
get_ntype=xml%getNumberOfNodes('/fleurInput/atomGroups/atomGroup')
END FUNCTION get_ntype
......@@ -166,7 +166,7 @@ CONTAINS
CLASS(t_xml),INTENT(IN):: xml
INTEGER,intent(in) :: nat
CHARACTER(len=:),ALLOCATABLE::posPath
INTEGER na,n
CHARACTER(len=100)::xpath,xpath2
na=nat
......@@ -176,7 +176,7 @@ CONTAINS
IF (xml%getNumberOfNodes(TRIM(ADJUSTL(xPath))//'/absPos')>0) xpath=TRIM(ADJUSTL(xPath))//'/absPos'
IF (xml%getNumberOfNodes(TRIM(ADJUSTL(xPath))//'/filmPos')>0) xpath=TRIM(ADJUSTL(xPath))//'/filmPos'
IF (xml%getNumberOfNodes(TRIM(ADJUSTL(xPath)))<na) THEN
na=na-xml%getNumberOfNodes(TRIM(ADJUSTL(xPath)))
na=na-xml%getNumberOfNodes(TRIM(ADJUSTL(xPath)))
ELSE
WRITE(xpath2,"(a,a,i0,a)") TRIM(ADJUSTL(xpath)),'[',na,']'
posPath=TRIM(xpath2)
......@@ -327,7 +327,7 @@ CONTAINS
END FUNCTION countStringTokens
FUNCTION read_q_list(xml,path)RESULT(q)
IMPLICIT NONE
CLASS(t_xml),INTENT(IN)::xml
......@@ -376,7 +376,7 @@ CONTAINS
SUBROUTINE InitInterface()
USE iso_c_binding
IMPLICIT NONE
INTEGER :: errorStatus
......@@ -399,7 +399,7 @@ CONTAINS
SUBROUTINE ParseSchema(schemaFilename)
USE iso_c_binding
IMPLICIT NONE
CHARACTER(LEN=200,KIND=c_char), INTENT(IN) :: schemaFilename
......@@ -425,7 +425,7 @@ CONTAINS
SUBROUTINE ParseDoc(docFilename)
USE iso_c_binding
IMPLICIT NONE
CHARACTER(LEN=200,KIND=c_char), INTENT(IN) :: docFilename
......@@ -451,7 +451,7 @@ CONTAINS
SUBROUTINE ValidateDoc()
USE iso_c_binding
IMPLICIT NONE
INTEGER :: errorStatus
......@@ -474,7 +474,7 @@ CONTAINS
SUBROUTINE InitXPath()
USE iso_c_binding
IMPLICIT NONE
INTEGER :: errorStatus
......@@ -497,7 +497,7 @@ CONTAINS
FUNCTION GetNumberOfNodes(xPath)
USE iso_c_binding
IMPLICIT NONE
INTEGER :: GetNumberOfNodes
......@@ -518,7 +518,7 @@ CONTAINS
FUNCTION GetAttributeValue(xPath)
USE iso_c_binding
IMPLICIT NONE
CHARACTER(LEN=:),ALLOCATABLE :: GetAttributeValue
......@@ -538,7 +538,11 @@ CONTAINS
END FUNCTION getXMLAttributeValue
END INTERFACE
IF (GetNumberOfNodes(xPath)<1) THEN
call judft_warn("Invalid xPath:"//xPath)
GetAttributeValue=""
RETURN
ENDIF
c_string = getXMLAttributeValue(TRIM(ADJUSTL(xPath))//C_NULL_CHAR)
......@@ -565,7 +569,7 @@ CONTAINS
SUBROUTINE SetAttributeValue(xPath,VALUE)
USE iso_c_binding
IMPLICIT NONE
CHARACTER(LEN=*, KIND=c_char), INTENT(IN) :: xPath
......@@ -595,7 +599,7 @@ CONTAINS
SUBROUTINE FreeResources()
USE iso_c_binding
IMPLICIT NONE
INTEGER :: errorStatus
......
......@@ -27,13 +27,13 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Bi-1" element="Bi" atomicNumber="83" coreStates="19" magMom="1.00000000" flipSpin="T">
<species name="Bi-1" element="Bi" atomicNumber="83" coreStates="19" magMom="1.00000000" >
<mtSphere radius="2.83000000" gridPoints="681" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="6" p="6" d="6" f="4"/>
<lo type="SCLO" l="2" n="5" eDeriv="0"/>
</species>
<species name="Te-1" element="Te" atomicNumber="52" coreStates="14" magMom="0.00000000" flipSpin="T">
<species name="Te-1" element="Te" atomicNumber="52" coreStates="14" magMom="0.00000000" >
<mtSphere radius="2.83000000" gridPoints="681" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="5" p="5" d="4" f="4"/>
......
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<fleurInput fleurInputVersion="0.30">
<comment>
hcp Cobalt
</comment>
......@@ -15,27 +15,82 @@
<expertModes gw="0" isec1="99" secvar="F"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="3" gamma="F"/>
<kPointList name="default" count=" 10">
<kPoint weight="0.222222">0.000000 0.333333 0.333333</kPoint>
<kPoint weight="0.222222">0.333333 0.333333 0.333333</kPoint>
<kPoint weight="0.074074">0.333333 0.666667 0.333333</kPoint>
<kPoint weight="0.074074">0.000000 0.000000 0.333333</kPoint>
<kPoint weight="0.074074">0.666667 0.333333 0.333333</kPoint>
<kPoint weight="0.111111">0.000000 0.333333 0.000000</kPoint>
<kPoint weight="0.111111">0.333333 0.333333 0.000000</kPoint>
<kPoint weight="0.037037">0.333333 0.666667 0.000000</kPoint>
<kPoint weight="0.037037">0.000000 0.000000 0.000000</kPoint>
<kPoint weight="0.037037">0.666667 0.333333 0.000000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1> 1 0 0 0.00000 </row-1>
<row-2> 0 1 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> 0 1 0 0.00000 </row-1>
<row-2> -1 -1 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> -1 -1 0 0.00000 </row-1>
<row-2> 1 0 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> 1 0 0 0.00000 </row-1>
<row-2> 0 1 0 0.00000 </row-2>
<row-3> 0 0 -1 0.50000 </row-3>
</symOp>
<symOp>
<row-1> 0 1 0 0.00000 </row-1>
<row-2> -1 -1 0 0.00000 </row-2>
<row-3> 0 0 -1 0.50000 </row-3>
</symOp>
<symOp>
<row-1> -1 -1 0 0.00000 </row-1>
<row-2> 1 0 0 0.00000 </row-2>
<row-3> 0 0 -1 0.50000 </row-3>
</symOp>
</symmetryOperations>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hex">
<a1 scale="1.0000000000">4.7182701200</a1>
<c scale="1.0000000000">7.6171300900</c>
<bulkLattice scale="1.0000000000" >
<bravaisMatrix>
<row-1>4.086142 -2.359135 0.000000</row-1>
<row-2>4.086142 2.359135 0.000000</row-2>
<row-3>0.000000 0.000000 7.617130</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<species name="Co-1" element="Co" atomicNumber="27" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F" >
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d5/2)" spinUp="2.30000000" spinDown="0.70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<species name="Co-2" element="Co" atomicNumber="27" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d5/2)" spinUp="2.30000000" spinDown="0.70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
......@@ -51,9 +106,8 @@
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F" mcd="F">
<output dos="F" band="F" vacdos="F" slice="F" mcd="T">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".00500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<plotting iplot="0"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
......
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<fleurInput fleurInputVersion="0.30">
<comment>
hcp Cobalt
</comment>
......@@ -15,27 +15,82 @@
<expertModes gw="0" isec1="99" secvar="F"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointMesh nx="3" ny="3" nz="3" gamma="F"/>
<kPointList name="default" count=" 10">
<kPoint weight="0.222222">0.000000 0.333333 0.333333</kPoint>
<kPoint weight="0.222222">0.333333 0.333333 0.333333</kPoint>
<kPoint weight="0.074074">0.333333 0.666667 0.333333</kPoint>
<kPoint weight="0.074074">0.000000 0.000000 0.333333</kPoint>
<kPoint weight="0.074074">0.666667 0.333333 0.333333</kPoint>
<kPoint weight="0.111111">0.000000 0.333333 0.000000</kPoint>
<kPoint weight="0.111111">0.333333 0.333333 0.000000</kPoint>
<kPoint weight="0.037037">0.333333 0.666667 0.000000</kPoint>
<kPoint weight="0.037037">0.000000 0.000000 0.000000</kPoint>
<kPoint weight="0.037037">0.666667 0.333333 0.000000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1> 1 0 0 0.00000 </row-1>
<row-2> 0 1 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> 0 1 0 0.00000 </row-1>
<row-2> -1 -1 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> -1 -1 0 0.00000 </row-1>
<row-2> 1 0 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> 1 0 0 0.00000 </row-1>
<row-2> 0 1 0 0.00000 </row-2>
<row-3> 0 0 -1 0.50000 </row-3>
</symOp>
<symOp>
<row-1> 0 1 0 0.00000 </row-1>
<row-2> -1 -1 0 0.00000 </row-2>
<row-3> 0 0 -1 0.50000 </row-3>
</symOp>
<symOp>
<row-1> -1 -1 0 0.00000 </row-1>
<row-2> 1 0 0 0.00000 </row-2>
<row-3> 0 0 -1 0.50000 </row-3>
</symOp>
</symmetryOperations>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hex">
<a1 scale="1.0000000000">4.7182701200</a1>
<c scale="1.0000000000">7.6171300900</c>
<bulkLattice scale="1.0000000000" >
<bravaisMatrix>
<row-1>4.086142 -2.359135 0.000000</row-1>
<row-2>4.086142 2.359135 0.000000</row-2>
<row-3>0.000000 0.000000 7.617130</row-3>
</bravaisMatrix>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Co-1" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F" >
<species name="Co-1" element="Co" atomicNumber="27" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F" >
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d5/2)" spinUp="2.30000000" spinDown="0.70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Co-2" element="Co" atomicNumber="27" coreStates="7" magMom="1.60000000" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<species name="Co-2" element="Co" atomicNumber="27" flipSpinPhi=".00000000" flipSpinTheta="Pi" flipSpinScale="F">
<mtSphere radius="2.28000000" gridPoints="755" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<electronConfig>
<coreConfig>(1s1/2) (2s1/2) (2p1/2) (2p3/2) (3s1/2) (3p1/2) (3p3/2)</coreConfig>
<valenceConfig>(4s1/2) (3d3/2) (3d5/2)</valenceConfig>
<stateOccupation state="(3d5/2)" spinUp="2.30000000" spinDown="0.70000000"/>
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
</atomSpecies>
......
......@@ -131,7 +131,7 @@
</cell>
<xcFunctional name="pz" relativisticCorrections="F"/>
<atomSpecies>
<species name="Cu-1" element="Cu" atomicNumber="29" flipSpin="T">
<species name="Cu-1" element="Cu" atomicNumber="29" >
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<electronConfig>
......@@ -141,7 +141,7 @@
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Cu-2" element="Cu" atomicNumber="29" flipSpin="T">
<species name="Cu-2" element="Cu" atomicNumber="29" >
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<electronConfig>
......
......@@ -114,7 +114,7 @@
</cell>
<xcFunctional name="pz" relativisticCorrections="F"/>
<atomSpecies>
<species name="Cu-1" element="Cu" atomicNumber="29" flipSpin="T">
<species name="Cu-1" element="Cu" atomicNumber="29" >
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<electronConfig>
......@@ -124,7 +124,7 @@
</electronConfig>
<energyParameters s="4" p="4" d="3" f="4"/>
</species>
<species name="Cu-2" element="Cu" atomicNumber="29" flipSpin="T">
<species name="Cu-2" element="Cu" atomicNumber="29" >
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<electronConfig>
......
......@@ -177,7 +177,7 @@
</cell>
<xcFunctional name="pz" relativisticCorrections="F"/>
<atomSpecies>
<species name="Cu-1" element="Cu" atomicNumber="29" flipSpin="T">
<species name="Cu-1" element="Cu" atomicNumber="29" >
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<electronConfig>
......@@ -187,7 +187,7 @@
</electronConfig>
<energyParameters s="0" p="0" d="0" f="0"/>
</species>
<species name="Cu-2" element="Cu" atomicNumber="29" flipSpin="T">
<species name="Cu-2" element="Cu" atomicNumber="29" >
<mtSphere radius="2.20000000" gridPoints="935" logIncrement=".01300000"/>
<atomicCutoffs lmax="12" lnonsphr="8"/>
<electronConfig>
......
......@@ -272,7 +272,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" >
<mtSphere radius="1.28000000" gridPoints="311" logIncrement=".03200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
......
......@@ -272,7 +272,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" >
<mtSphere radius="1.28000000" gridPoints="311" logIncrement=".03200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
......
......@@ -272,7 +272,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" >
<mtSphere radius="1.28000000" gridPoints="311" logIncrement=".03200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
......
......@@ -31,7 +31,7 @@
<LibXCName exchange="gga_x_pbe" correlation="gga_c_pbe" etot_exchange="mgga_x_scan" etot_correlation="mgga_c_scan"/>
</xcFunctional>
<atomSpecies>
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" flipSpin="T">
<species name="C-1" element="C" atomicNumber="6" coreStates="1" magMom=".00000000" >
<mtSphere radius="1.4300" gridPoints="471" logIncrement=".02200000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
......
......@@ -44,7 +44,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" >
<mtSphere radius="2.59000000" gridPoints="623" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<electronConfig>
......
......@@ -44,7 +44,7 @@
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Fe-1" element="Fe" atomicNumber="26" flipSpin="T">
<species name="Fe-1" element="Fe" atomicNumber="26" >
<mtSphere radius="2.59000000" gridPoints="623" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<electronConfig>
......
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.29">
<fleurInput fleurInputVersion="0.30">
<comment>
Fe preconditioning testcase
</comment>
......@@ -12,22 +12,129 @@
<expertModes gw="0" isec1="99" secvar="F"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="144.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="17" gamma="F"/>
<kPointList name="default" count=" 15">
<kPoint weight="0.040000">0.450000 0.450000 0.250000</kPoint>
<kPoint weight="0.080000">0.450000 0.350000 0.250000</kPoint>
<kPoint weight="0.080000">0.450000 0.250000 0.250000</kPoint>
<kPoint weight="0.080000">0.450000 0.150000 0.250000</kPoint>
<kPoint weight="0.080000">0.450000 0.050000 0.250000</kPoint>
<kPoint weight="0.040000">0.350000 0.350000 0.250000</kPoint>
<kPoint weight="0.080000">0.350000 0.250000 0.250000</kPoint>
<kPoint weight="0.080000">0.350000 0.150000 0.250000</kPoint>
<kPoint weight="0.080000">0.350000 0.050000 0.250000</kPoint>
<kPoint weight="0.040000">0.250000 0.250000 0.250000</kPoint>
<kPoint weight="0.080000">0.250000 0.150000 0.250000</kPoint>
<kPoint weight="0.080000">0.250000 0.050000 0.250000</kPoint>
<kPoint weight="0.040000">0.150000 0.150000 0.250000</kPoint>
<kPoint weight="0.080000">0.150000 0.050000 0.250000</kPoint>
<kPoint weight="0.040000">0.050000 0.050000 0.250000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
<symmetryOperations>
<symOp>
<row-1> 1 0 0 0.00000 </row-1>
<row-2> 0 1 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>
<row-1> -1 0 0 0.00000 </row-1>
<row-2> 0 1 0 0.00000 </row-2>
<row-3> 0 0 1 0.00000 </row-3>
</symOp>
<symOp>