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Commit dd2abeb2 authored by J.Stoehler's avatar J.Stoehler
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refactor

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tut10_ex21_4/.gitignore 0 → 100644
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*.hdf
spex.cor
tut10_ex21_4/FleurInputSchema.xsd 0 → 100644
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tut10_ex21_4/bandstr_gw 0 → 100644
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tut10_ex21_4/bandstr_ks 0 → 100644
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tut10_ex21_4/dielec 0 → 100644
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tut10_ex21_4/dielecR 0 → 100644
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tut10_ex21_4/ecore 0 → 100644
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File added
tut10_ex21_4/fleur.out 0 → 100644
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Welcome to FLEUR (www.flapw.de)
MaX-Release 4.0 (www.max-centre.eu)
Running on 3 PE
1 jobs are distributed on 3 unassigned PE
I/O warning : failed to load external entity "relax.xml"
*****************************************
Run finished successfully
Stop message:
GW data written. Fleur ends.
*****************************************
Rank:0 used 0.601GB/ 710240 kB
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 785 100 74 100 711 540 5189 --:--:-- --:--:-- --:--:-- 5729
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP OK
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
tut10_ex21_4/hpGaN.inp 0 → 100644
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hP GaN
&input film=f /
&lattice latsys='hP' a0=1.8897269 a=3.19 c=5.189 /
4
31 1.0 2.0 0.0
31 2.0 1.0 0.5
7 1.0 2.0 0.623
7 2.0 1.0 0.123
&factor 3.0 3.0 1.0 /
tut10_ex21_4/inp.xml 0 → 100644
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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.31">
<comment>
hP GaN
</comment>
<calculationSetup>
<cutoffs Kmax="4.60000000" Gmax="13.90000000" GmaxXC="11.60000000" numbands="220"/>
<scfLoop itmax="15" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<expertModes gw="2" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="36.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="58" gamma="F"/>
<altKPointSet purpose="bands">
<kPointCount count=" 240" gamma="F"/>
</altKPointSet>
<altKPointSet purpose="GW">
<kPointListFile filename="kpts_gw"/>
</altKPointSet>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hx3">
<a1 scale="1.0000000000">6.0282288110</a1>
<c scale="1.0000000000">9.8057928841</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.29000000" gridPoints="759" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="4" f="4"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="N-1" element="N" atomicNumber="7" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.30000000" gridPoints="429" logIncrement=".02400000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ga-1">
<relPos label=" 1">1.000/3.000 -1.000/3.000 .0000000000</relPos>
<relPos label=" 2">-1.000/3.000 1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
<atomGroup species="N-1">
<relPos label=" 3">1.000/3.000 -1.000/3.000 -.3770000000</relPos>
<relPos label=" 4">-1.000/3.000 1.000/3.000 .1230000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
</atomGroup>
</atomGroups>
<output dos="F" band="F" vacdos="F" slice="F" mcd="F">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="0" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
</output>
<!-- We include the file relax.inp here to enable relaxations (see documentation) -->
<xi:include xmlns:xi="http://www.w3.org/2001/XInclude" href="relax.xml"> <xi:fallback/> </xi:include>
</fleurInput>
tut10_ex21_4/juDFT_times.json 0 → 100644
+ 275
− 0
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tut10_ex21_4/kpts_gw 0 → 100644
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− 0
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12 4.0000000000
0.00000 0.00000 0.00000 1.00000
0.00000 0.00000 1.00000 2.00000
0.00000 0.00000 2.00000 1.00000
0.00000 1.00000 0.00000 6.00000
0.00000 1.00000 1.00000 12.00000
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1.00000 1.00000 2.00000 6.00000
tut10_ex21_4/out 0 → 100644
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tut10_ex21_4/out.xml 0 → 100644
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<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurOutput fleurOutputVersion="0.27">
<programVersion version="fleur 31">
<compilationInfo date="2020-01-16T17:13:32" user="joern" host="Ontology" flag="-ffree-line-length-none -fopenmp -fdefault-real-8 -Wno-missing-include-dirs -fno-sign-zero" link="-lxml2;/usr/lib/libopenblas.so"/>
<gitInfo version="MaX-R4-17-g5af5456b" branch="release" lastCommitHash="5af5456b1f3bff6b596acfc76a60ad7f31dff707"/>
<targetComputerArchitectures>GEN</targetComputerArchitectures>
<precision type="DOUBLE"/>
<targetStructureClass> </targetStructureClass>
<additionalCompilerFlags>CPP_MPI CPP_HDF</additionalCompilerFlags>
</programVersion>
<parallelSetup>
<openMP ompThreads="4"/>
<mpi mpiProcesses="3"/>
</parallelSetup>
<startDateAndTime date="2020/01/18" time="18:08:01" zone="+0100"/>
<inputData>
<comment>
hP GaN
</comment>
<calculationSetup>
<cutoffs Kmax="4.60000000" Gmax="13.90000000" GmaxXC="11.60000000" numbands="0"/>
<scfLoop itmax="15" minDistance=".00001000" maxIterBroyd="99" imix="Anderson" alpha=".05000000" precondParam="0.0" spinf="2.00000000"/>
<coreElectrons ctail="T" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
<prodBasis gcutm="4.10000000" tolerance=".00010000" ewaldlambda="3" lexp="16" bands="220"/>
<nocoParams l_ss="F" l_mperp="F" l_constr="F" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="2" secvar="F"/>
<geometryOptimization l_f="F" forcealpha="1.00000000" forcemix="BFGS" epsdisp=".00001000" epsforce=".00001000"/>
<ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
<bzIntegration valenceElectrons="36.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointList posScale="1.00000000" weightScale="1.00000000" count="12">
<kPoint weight=" 0.015625"> 0.000000 0.000000 0.000000</kPoint>
<kPoint weight=" 0.031250"> 0.000000 0.000000 0.250000</kPoint>
<kPoint weight=" 0.015625"> 0.000000 0.000000 0.500000</kPoint>
<kPoint weight=" 0.093750"> 0.000000 0.250000 0.000000</kPoint>
<kPoint weight=" 0.187500"> 0.000000 0.250000 0.250000</kPoint>
<kPoint weight=" 0.093750"> 0.000000 0.250000 0.500000</kPoint>
<kPoint weight=" 0.046875"> 0.000000 0.500000 0.000000</kPoint>
<kPoint weight=" 0.093750"> 0.000000 0.500000 0.250000</kPoint>
<kPoint weight=" 0.046875"> 0.000000 0.500000 0.500000</kPoint>
<kPoint weight=" 0.093750"> 0.250000 0.250000 0.000000</kPoint>
<kPoint weight=" 0.187500"> 0.250000 0.250000 0.250000</kPoint>
<kPoint weight=" 0.093750"> 0.250000 0.250000 0.500000</kPoint>
</kPointList>
</bzIntegration>
<energyParameterLimits ellow="-1.80000000" elup="1.00000000"/>
</calculationSetup>
<cell>
<symmetryFile filename="sym.out"/>
<bulkLattice scale="1.0000000000" latnam="hx3">
<a1 scale="1.0000000000">6.0282288110</a1>
<c scale="1.0000000000">9.8057928841</c>
</bulkLattice>
</cell>
<xcFunctional name="pbe" relativisticCorrections="F"/>
<atomSpecies>
<species name="Ga-1" element="Ga" atomicNumber="31" coreStates="7" magMom=".00000000" flipSpin="T">
<mtSphere radius="2.29000000" gridPoints="759" logIncrement=".01600000"/>
<atomicCutoffs lmax="8" lnonsphr="6"/>
<energyParameters s="4" p="4" d="4" f="4"/>
<prodBasis lcutm="4" lcutwf="8" select="4 0 4 2"/>
<lo type="SCLO" l="2" n="3" eDeriv="0"/>
</species>
<species name="N-1" element="N" atomicNumber="7" coreStates="1" magMom=".00000000" flipSpin="T">
<mtSphere radius="1.30000000" gridPoints="429" logIncrement=".02400000"/>
<atomicCutoffs lmax="6" lnonsphr="4"/>
<energyParameters s="2" p="2" d="3" f="4"/>
<prodBasis lcutm="4" lcutwf="6" select="4 0 4 2"/>
</species>
</atomSpecies>
<atomGroups>
<atomGroup species="Ga-1">
<relPos label=" 1">1.000/3.000 -1.000/3.000 .0000000000</relPos>
<relPos label=" 2">-1.000/3.000 1.000/3.000 1.000/2.000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta=".00000000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
<atomGroup species="N-1">
<relPos label=" 3">1.000/3.000 -1.000/3.000 -.3770000000</relPos>
<relPos label=" 4">-1.000/3.000 1.000/3.000 .1230000000</relPos>
<force calculate="T" relaxXYZ="TTT"/>
<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">
<checks vchk="F" cdinf="F"/>
<densityOfStates ndir="0" minEnergy="-.50000000" maxEnergy=".50000000" sigma=".01500000"/>
<vacuumDOS layers="1" integ="F" star="F" nstars="0" locx1=".00000" locy1=".00000" locx2=".00000" locy2=".00000" nstm="0" tworkf=".00000"/>
<unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
<plotting iplot="0" score="F" plplot="F"/>
<chargeDensitySlicing numkpt="0" minEigenval=".00000000" maxEigenval=".00000000" nnne="0" pallst="F"/>
<specialOutput eonly="F" bmt="F"/>
<magneticCircularDichroism energyLo="-10.00000000" energyUp=".00000000"/>
</output>
</inputData>
<numericalParameters>
<atomsInCell nat="4" ntype="2" jmtd="759" n_u="0"/>
<basis nvd="537" lmaxd="8" nlotot="10"/>
<density ng3="1495" ng2="2"/>
<bands numbands="220"/>
<volumes unitCell="308.597784" interstitial="189.585969">
<mtVolume atomType="1" mtRadius="2.29000000" mtVolume="50.30313549"/>
<mtVolume atomType="2" mtRadius="1.30000000" mtVolume="9.20277208"/>
</volumes>
<kPointList posScale="1.00000000" weightScale="1.00000000" count=" 12">
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</kPointList>
</numericalParameters>
<scfLoop>
<spinDependentCharge spin="1" total="76.0000000" interstitial="6.6862550" mtSpheres="69.3137450"/>
<totalCharge value="76.0000000000"/>
<iteration numberForCurrentRun=" 1" overallNumber=" 16">
<energyParameters units="Htr">
<atomicEP atomType="1" spin="1" branch="4s" branchLowest="-4.98" branchHighest="1.12" value="0.0219355962"/>
<atomicEP atomType="1" spin="1" branch="4p" branchLowest="-3.16" branchHighest="1.75" value="0.2069860835"/>
<atomicEP atomType="1" spin="1" branch="4d" branchLowest="-0.20" branchHighest="2.88" value="0.4002741710"/>
<atomicEP atomType="1" spin="1" branch="4f" branchLowest="-9.99" branchHighest="3.51" value="0.5529761472"/>
<loAtomicEP atomType="1" spin="1" branch="3d" branchLowest="-9.99" branchHighest="-0.17" value="-0.2265190328"/>
<atomicEP atomType="2" spin="1" branch="2s" branchLowest="-13.56" branchHighest="2.12" value="-0.4548553048"/>
<atomicEP atomType="2" spin="1" branch="2p" branchLowest="-9.99" branchHighest="1.98" value="-0.1889205829"/>
<atomicEP atomType="2" spin="1" branch="3d" branchLowest="-9.99" branchHighest="7.17" value="0.0269452690"/>
<atomicEP atomType="2" spin="1" branch="4f" branchLowest="-9.99" branchHighest="12.29" value="0.1867546172"/>
</energyParameters>
</iteration>
</scfLoop>
<endDateAndTime date="2020/01/18" time="18:08:03" zone="+0100"/>
</fleurOutput>
tut10_ex21_4/plot_bandstr_gw_ks.gnuplot 0 → 100644
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View file @ dd2abeb2
plot "bandstr_gw" u 1:2, "bandstr_ks" u 1:2
tut10_ex21_4/plot_bandstr_gw_ks_all.png 0 → 100644
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− 0
View file @ dd2abeb2
tut10_ex21_4/plot_bandstr_gw_ks_all.png

180 KiB

tut10_ex21_4/plot_bandstr_gw_ks_bandgap.png 0 → 100644
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View file @ dd2abeb2
tut10_ex21_4/plot_bandstr_gw_ks_bandgap.png

25.5 KiB

tut10_ex21_4/plot_dielec.gnuplot 0 → 100644
+ 1
− 0
View file @ dd2abeb2
plot "dielecR" using ($1*27.211):(-imag(1/($2+{0,1}*$3)))
tut10_ex21_4/plot_dielecR_EELS.png 0 → 100644
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− 0
View file @ dd2abeb2
tut10_ex21_4/plot_dielecR_EELS.png

20.5 KiB

tut10_ex21_4/plot_dielecR_epsilon.png 0 → 100644
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− 0
View file @ dd2abeb2
tut10_ex21_4/plot_dielecR_epsilon.png

17.3 KiB

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