Commit 287a2f4f authored by Gregor Michalicek's avatar Gregor Michalicek

Added Bi2Te3XML test. Works.

Note that the XML version of this test produces other
results in comparison to the conventional test. This
is due to a different number of eigenvalues that are
calculated by default and that enter the second variation
for the SOC contributions. For the XML code there is a
minimum number of these eigenvalues that is larger than
the number calculated by default with the conventional
FLEUR. This reason for the differences has been verified.

Note also that the XML version of this test seems to need
considerably less runtime. The reason for this is unknown.
parent 0a0bebea
......@@ -2,7 +2,7 @@ enable_testing()
set(Testdirs CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML Fe_bct_LO Fe_bct_LOXML Fe_bct Fe_bctXML NiO_ldau NiO_ldauXML PTO PTOXML Fe_fcc Fe_fccXML)
set(Testdirs_INVS CuBulk CuBulkXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML)
set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
set(Testdirs_SOC Bi2Te3 Bi2Te3XML Fe_1l_SOC PTO-SOC Fe_bct_SOC)
#The serial tests
if (${Fleur_uses_serial})
......
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 -0.12563 0.07858 0.08105 0.05099 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 2 -0.12578 0.07607 0.08223 0.05263 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 3 -0.12563 0.07858 0.08105 0.05099 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 4 -0.12578 0.07608 0.08223 0.05263 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 5 -0.12563 0.07858 0.08105 0.05099 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 6 -0.12578 0.07608 0.08223 0.05263 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 7 -0.17784 0.11045 0.06521 0.03096 change: TTTT skiplo: 0
--> 8 -0.17784 0.11045 0.06521 0.03096 change: TTTT skiplo: 0
--> 9 -0.17784 0.11045 0.06521 0.03096 change: TTTT skiplo: 0
--> 10 -0.17554 0.10941 0.05853 0.02617 change: TTTT skiplo: 0
--> 11 -0.17421 0.10825 0.05721 0.03172 change: TTTT skiplo: 0
--> 12 -0.17554 0.10941 0.05853 0.02617 change: TTTT skiplo: 0
--> 13 -0.17421 0.10825 0.05721 0.03172 change: TTTT skiplo: 0
--> 14 -0.17554 0.10941 0.05853 0.02617 change: TTTT skiplo: 0
--> 15 -0.17421 0.10825 0.05721 0.03172 change: TTTT skiplo: 0
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 -0.11570 0.07701 0.08203 0.05289 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 2 -0.11554 0.07950 0.08088 0.05137 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 3 -0.11570 0.07701 0.08203 0.05289 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 4 -0.11554 0.07950 0.08088 0.05137 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 5 -0.11570 0.07701 0.08204 0.05289 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 6 -0.11554 0.07950 0.08088 0.05137 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 7 -0.17778 0.11081 0.06752 0.03453 change: TTTT skiplo: 0
--> 8 -0.17778 0.11081 0.06752 0.03453 change: TTTT skiplo: 0
--> 9 -0.17778 0.11081 0.06752 0.03453 change: TTTT skiplo: 0
--> 10 -0.17410 0.10898 0.05860 0.03527 change: TTTT skiplo: 0
--> 11 -0.17540 0.11004 0.06021 0.02995 change: TTTT skiplo: 0
--> 12 -0.17410 0.10898 0.05860 0.03527 change: TTTT skiplo: 0
--> 13 -0.17540 0.11004 0.06021 0.02995 change: TTTT skiplo: 0
--> 14 -0.17410 0.10898 0.05860 0.03527 change: TTTT skiplo: 0
--> 15 -0.17540 0.11004 0.06021 0.02995 change: TTTT skiplo: 0
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
<comment>
Bi2Te3
</comment>
<calculationSetup>
<cutoffs Kmax="3.00000000" Gmax="10.50000000" GmaxXC="8.80000000" numbands="0"/>
<scfLoop itmax="1" maxIterBroyd="99" imix="Anderson" alpha=".05000000" spinf="2.00000000"/>
<coreElectrons ctail="F" frcor="F" kcrel="0"/>
<magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="144.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList posScale="6.00000000" weightScale="1.00000000" count="1">
<kPoint weight=" 1.0">-2.0 4.0 -2.0</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetry spgrp="p3" invs="F" zrfs="F"/>
<bulkLattice scale="1.000000000000" latnam="hx3">
<a1>8.28833805</a1>
<c>57.63097255</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Bi-1" element="Bi" atomicNumber="83" coreStates="19" magMom="1.00000000" flipSpin="T">
<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">
<mtSphere radius="2.83000000" gridPoints="681" logIncrement=".01900000"/>
<atomicCutoffs lmax="10" lnonsphr="8"/>
<energyParameters s="5" p="5" d="4" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Bi-1">
<relPos>0.0 0.0 0.4</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Bi-1">
<relPos>0.0 0.0 -0.4</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Bi-1">
<relPos>-1/3 1/3 -4/15</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Bi-1">
<relPos>-1/3 1/3 -1/15</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Bi-1">
<relPos>1/3 -1/3 1/15</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Bi-1">
<relPos>1/3 -1/3 4/15</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>0.0 0.0 0.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>-1/3 1/3 1/3</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>1/3 -1/3 -1/3</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>0.0 0.0 1.047500/5.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>0.0 0.0 -1.047500/5.0</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>-1/3 1/3 -2.285833/5.000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>-1/3 1/3 0.619167/5.000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>1/3 -1/3 -0.619167/5.000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="Te-1">
<relPos>1/3 -1/3 2.285833/5.000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000000" locy1=".00000000" locx2=".00000000" locy2=".00000000" nstm="0" tworkf=".00000000"/>
<plotting iplot="F" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput form66="F" eonly="F" bmt="F"/>
</output>
</fleurInput>
$test_name="Bi2Te3 with magnetisation (XML codepath)";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=1;
$test_desc=<<EOF
Simple test of Fleur with one step:
1.Generate a starting density and run a single iteration and test for ef, total energy and orbital moment
Uses: SOC,LOs
EOF
;
#juDFT Testscript
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable -xmlInput",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","first approx. to ef",".*: *([^ ]*)",0.188,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-190662.690,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 15 ","mm 15 *([^ ]*)",-0.020,0.01);
jt::stageresult($workdir,$result,"1");
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