Commit 02c598c0 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

initial test case for Siesta

parent 1c7fa1cb
23 23 = orbitals in unit cell and supercell. See end of file.
io ia is spec iao n l m z p sym rc isc iuo
1 1 1 O 1 2 0 0 1 F s 3.305 0 0 0 1
2 1 1 O 2 2 0 0 2 F s 2.479 0 0 0 2
3 1 1 O 3 2 1 -1 1 F py 3.937 0 0 0 3
4 1 1 O 4 2 1 0 1 F pz 3.937 0 0 0 4
5 1 1 O 5 2 1 1 1 F px 3.937 0 0 0 5
6 1 1 O 6 2 1 -1 2 F py 2.542 0 0 0 6
7 1 1 O 7 2 1 0 2 F pz 2.542 0 0 0 7
8 1 1 O 8 2 1 1 2 F px 2.542 0 0 0 8
9 1 1 O 9 2 2 -2 1 T Pdxy 3.937 0 0 0 9
10 1 1 O 10 2 2 -1 1 T Pdyz 3.937 0 0 0 10
11 1 1 O 11 2 2 0 1 T Pdz2 3.937 0 0 0 11
12 1 1 O 12 2 2 1 1 T Pdxz 3.937 0 0 0 12
13 1 1 O 13 2 2 2 1 T Pdx2-y2 3.937 0 0 0 13
14 2 2 H 1 1 0 0 1 F s 4.709 0 0 0 14
15 2 2 H 2 1 0 0 2 F s 3.760 0 0 0 15
16 2 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 16
17 2 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 17
18 2 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 18
19 3 2 H 1 1 0 0 1 F s 4.709 0 0 0 19
20 3 2 H 2 1 0 0 2 F s 3.760 0 0 0 20
21 3 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 21
22 3 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 22
23 3 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 23
Column codes:
io = Orbital index in supercell
ia = Atom to which orbital belongs
is = Atomic species index
spec = Atomic species label
iao = Orbital index within atom
n = Principal quantum number
l = Angular mumentum quantum number
m = Magnetic quantum number of (real) orbital:
m<0 => sin(m*phi), m>=0 => cos(m*phi)
z = Zeta index of orbital
p = Is this a polarization orbital? (False|True)
sym = Symmetry name of real orbital
rc = Cutoff radius of orbital (Bohr)
isc = Unit cell indexes to which orbital belongs:
center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i)
iuo = Equivalent orbital in first unit cell
7.147557908 0.000000000 0.000000000
0.000000000 5.677525022 0.000000000
0.000000000 0.000000000 5.482157908
3
1 8 0.000000000 0.000000000 0.000000000
2 1 0.105910300 0.103213988 0.000000000
2 1 -0.105910300 0.103213988 0.000000000
13.506932289 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 10.728971633 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 10.359781147 0.000000000 0.000000000 0.000000000
3
1 8 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
2 1 1.430523246 1.107379950 0.000000000 0.000000000 0.000000000 0.000000000
2 1 -1.430523246 1.107379950 0.000000000 0.000000000 0.000000000 0.000000000
Allocation summary at 2016/07/04 19:42:24.680 +02:00
Present memory allocation: 0.000000 MB
Maximum memory allocation: 0.000000 MB
Occurred after allocating:
In routine:
SystemName Water molecule
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
xc.functional GGA
xc.authors PBE
\ No newline at end of file
<?xml version="1.0" encoding="UTF-8"?>
<cml convention="CMLComp" fileId="h2o.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic">
<metadata name="UUID" content="3d3b51e0-4230-11e6-5d6a-aa3cbf751299"/>
<metadataList>
<metadata name="siesta:Program" content="Siesta"/>
<metadata name="siesta:Version" content="siesta-4.0--500"/>
<metadata name="siesta:Arch" content="i686-pc-linux-gnu--unknown"/>
<metadata name="siesta:Flags" content="f95 -g -O2"/>
<metadata name="siesta:StartTime" content="2016-07-04T19-42-20"/>
<metadata name="siesta:Mode" content="Serial"/>
<metadata name="siesta:Nodes" content=" 1"/>
<metadata name="siesta:NetCDF" content="false"/>
</metadataList>
<module title="Initial System">
<molecule>
<atomArray>
<atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
<atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
<atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
</atomArray>
</molecule>
<lattice dictRef="siesta:ucell">
<latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">1.350693228917e1 0.000000000000e0 0.000000000000e0</latticeVector>
<latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 1.072897163290e1 0.000000000000e0</latticeVector>
<latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 1.035978114693e1</latticeVector>
</lattice>
<property dictRef="siesta:shape">
<scalar dataType="xsd:string">molecule</scalar>
</property>
</module>
<parameterList title="Input Parameters">
<parameter dictRef="siesta:sname" name="SystemName">
<scalar dataType="xsd:string">Water molecule</scalar>
</parameter>
<parameter dictRef="siesta:slabel" name="SystemLabel">
<scalar dataType="xsd:string">h2o</scalar>
</parameter>
<parameter dictRef="siesta:verbosity" name="LongOutput">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter title="NumberOfSpecies" dictRef="siesta:ns">
<scalar dataType="xsd:integer" units="cmlUnits:countable">2</scalar>
</parameter>
<parameter name="WriteDenChar">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter name="WriteMullikenPop">
<scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar>
</parameter>
<parameter dictRef="siesta:g2max" name="MeshCutOff">
<scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar>
</parameter>
<parameter dictRef="siesta:NetCharge" name="NetCharge">
<scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
</parameter>
<parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
<scalar dataType="xsd:integer" units="cmlUnits:countable">50</scalar>
</parameter>
<parameter dictRef="siesta:minscf" name="MinSCFIterations">
<scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
</parameter>
<parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
<scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
</parameter>
<parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
<scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
</parameter>
<parameter dictRef="siesta:mix" name="DM.MixSCF1">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:wmix" name="DM.MixingWeight">
<scalar dataType="fpx:real" units="cmlUnits:dimensionless">2.500000000000e-1</scalar>
</parameter>
<parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
<scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
</parameter>
<parameter dictRef="siesta:nkick" name="DM.NumberKick">
<scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
</parameter>
<parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
<scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
</parameter>
<parameter dictRef="siesta:dDtol" name="DM.Tolerance">
<scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar>
</parameter>
<parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
<scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar>
</parameter>
<parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
<scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar>
</parameter>
<parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
<scalar dataType="xsd:string">diagon</scalar>
</parameter>
<parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
<scalar dataType="xsd:boolean">true</scalar>
</parameter>
<parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
<scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
</parameter>
<parameter dictRef="siesta:etemp" name="ElectronicTemperature">
<scalar dataType="fpx:real" units="siestaUnits:Ry">1.900000000000e-3</scalar>
</parameter>
<parameter dictRef="siesta:fixspin" name="FixSpin">
<scalar dataType="xsd:boolean">false</scalar>
</parameter>
<parameter dictRef="siesta:ts" name="TotalSpin">
<scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
</parameter>
<parameter name="MD.TypeOfRun">
<scalar dataType="xsd:string">Single-Point</scalar>
</parameter>
<parameter name="MD.BulkModulus">
<scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
</parameter>
</parameterList>
<propertyList dictRef="siesta:kpoints" title="k-points">
<property dictRef="siesta:nkpnt">
<scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
</property>
<kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/>
<property dictRef="siesta:kcutof">
<scalar dataType="fpx:real" units="siestaUnits:angstrom">2.741078953993e0</scalar>
</property>
</propertyList>
<property dictRef="siesta:kscell">
<matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">1 0 0 0 1 0 0 0 1</matrix>
</property>
<property dictRef="siesta:kdispl">
<array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array>
</property>
<module serial="1" dictRef="Single-Point" role="step">
<molecule>
<atomArray>
<atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/>
<atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
<atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/>
</atomArray>
</molecule>
<lattice dictRef="siesta:ucell">
<latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector>
<latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.677525021784e0 0.000000000000e0</latticeVector>
<latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector>
</lattice>
<crystal title="Lattice Parameters">
<cellParameter latticeType="real" parameterType="length" units="units:angstrom">7.147558 5.677525 5.482158</cellParameter>
<cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
</crystal>
<propertyList>
<property dictRef="siesta:ntm" title="Mesh">
<array size="3" dataType="xsd:integer" units="cmlUnits:countable">48 36 36</array>
</property>
<property dictRef="siesta:g2max" title="Requested Cut-Off">
<scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar>
</property>
<property dictRef="siesta:g2mesh" title="Actual Cut-Off">
<scalar dataType="fpx:real" units="siestaUnits:Ry">1.111190584512e2</scalar>
</property>
</propertyList>
<module serial="1" dictRef="SCF" role="step">
<propertyList title="Energy Decomposition">
<property dictRef="siesta:Ebs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-121.959346</scalar>
</property>
<property dictRef="siesta:Eions">
<scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar>
</property>
<property dictRef="siesta:Ena">
<scalar dataType="fpx:real" units="siestaUnits:eV">178.018554</scalar>
</property>
<property dictRef="siesta:Ekin">
<scalar dataType="fpx:real" units="siestaUnits:eV">342.888076</scalar>
</property>
<property dictRef="siesta:Enl">
<scalar dataType="fpx:real" units="siestaUnits:eV">-49.035369</scalar>
</property>
<property dictRef="siesta:DEna">
<scalar dataType="fpx:real" units="siestaUnits:eV">-0.000002 </scalar>
</property>
<property dictRef="siesta:DUscf">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000 </scalar>
</property>
<property dictRef="siesta:DUext">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
</property>
<property dictRef="siesta:Exc">
<scalar dataType="fpx:real" units="siestaUnits:eV">-112.922910</scalar>
</property>
<property dictRef="siesta:Ecorrec">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
</property>
<property dictRef="siesta:Emad">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
</property>
<property dictRef="siesta:Emeta">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
</property>
<property dictRef="siesta:Emm">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
</property>
<property dictRef="siesta:Ekinion">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
</property>
<property dictRef="siesta:EharrsK">
<scalar dataType="fpx:real" units="siestaUnits:eV">-467.597485</scalar>
</property>
<property dictRef="siesta:EtotK">
<scalar dataType="fpx:real" units="siestaUnits:eV">-462.729306</scalar>
</property>
<property dictRef="siesta:FreeEK">
<scalar dataType="fpx:real" units="siestaUnits:eV">-462.729306</scalar>
</property>
</propertyList>
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-467.5974851</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-462.7293060</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-4.1445368</scalar>
</property>
</propertyList>
</module>
<module serial="2" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-468.2009446</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.2515910</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">0.1349658</scalar>
</property>
</propertyList>
</module>
<module serial="3" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-467.0759285</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.5203294</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-1.4115788</scalar>
</property>
</propertyList>
</module>
<module serial="4" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9788798</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.6406958</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-1.8521114</scalar>
</property>
</propertyList>
</module>
<module serial="5" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9693132</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.7234367</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-1.9798859</scalar>
</property>
</propertyList>
</module>
<module serial="6" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9682385</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.7847080</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0148852</scalar>
</property>
</propertyList>
</module>
<module serial="7" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680786</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.8305629</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0227379</scalar>
</property>
</propertyList>
</module>
<module serial="8" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680415</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.8649358</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0232105</scalar>
</property>
</propertyList>
</module>
<module serial="9" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680293</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.8907103</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0220861</scalar>
</property>
</propertyList>
</module>
<module serial="10" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680246</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9100394</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0209180</scalar>
</property>
</propertyList>
</module>
<module serial="11" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680227</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9245354</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0200271</scalar>
</property>
</propertyList>
</module>
<module serial="12" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680219</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9354071</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0194083</scalar>
</property>
</propertyList>
</module>
<module serial="13" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680215</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9435607</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0189934</scalar>
</property>
</propertyList>
</module>
<module serial="14" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680214</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9496759</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0187184</scalar>
</property>
</propertyList>
</module>
<module serial="15" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9542623</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0185364</scalar>
</property>
</propertyList>
</module>
<module serial="16" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9577020</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0184155</scalar>
</property>
</propertyList>
</module>
<module serial="17" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9602818</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0183347</scalar>
</property>
</propertyList>
</module>
<module serial="18" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9622167</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182803</scalar>
</property>
</propertyList>
</module>
<module serial="19" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9636679</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182433</scalar>
</property>
</propertyList>
</module>
<module serial="20" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9647562</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182179</scalar>
</property>
</propertyList>
</module>
<module serial="21" dictRef="SCF" role="step">
<propertyList title="SCF Cycle">
<property dictRef="siesta:Eharrs">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar>
</property>
<property dictRef="siesta:FreeE">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.9655725</scalar>
</property>
<property dictRef="siesta:Ef">
<scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182004</scalar>
</property>
</propertyList>
</module>
<module title="SCF Finalization">
<propertyList title="Final KS Energy">
<property dictRef="siesta:E_KS">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar>
</property>
<property dictRef="siesta:E_KS_egg">
<scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar>
</property>
</propertyList>
<propertyList title="Forces">
<property dictRef="siesta:forces">
<matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">3.274829452149e-14 -8.111006441392e-1 4.873471641664e-11 6.566716897811e-1 4.218847762304e-1 -2.563415113242e-11 -6.566716897812e-1 4.218847762304e-1 -2.563218161454e-11</matrix>
</property>
<property dictRef="siesta:ftot">
<array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.416373373087e-14 3.266890832160e-2 -2.531616330319e-12</array>
</property>
<property dictRef="siesta:fmax">
<scalar dataType="fpx:real" units="siestaUnits:evpa">8.111006441392e-1</scalar>
</property>
<property dictRef="siesta:fres">
<scalar dataType="fpx:real" units="siestaUnits:evpa">4.565928407568e-1</scalar>
</property>
<property dictRef="siesta:cfmax">
<scalar dataType="fpx:real" units="siestaUnits:evpa">8.111006441392e-1</scalar>
</property>
</propertyList>
</module>
</module>
<module title="Finalization">
<molecule>
<atomArray>