Commit 2016ebf5 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

deleted unnecessary files

parent b0119f62
(structure of a rank 2 tensor, e.g. the dielectric tensor, from symmetry considerations
with respect to Cartesian coordinates)
Upper limit for number of independent components : 2
( e_22 0 0 )
( 0 e_22 0 )
( 0 0 e_33 )
(symmetrization matrices are in Cartesian coordinates)
(1, 1)-component
0.50000000 -0.00000000 0.00000000
-0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.00000000
(1, 2)-component ; zero contribution
-0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
(1, 3)-component ; zero contribution
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
(2, 1)-component ; zero contribution
-0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
(2, 2)-component
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.00000000 0.00000000 0.00000000
(2, 3)-component ; zero contribution
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000
(3, 1)-component ; zero contribution
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
(3, 2)-component ; zero contribution
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000
(3, 3)-component
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.00000000
-29.2852149305
-29.3043463144
-29.3197709171
-29.3562667326
-29.3577477425
-29.3573768997
-29.3574094887
-29.3574070980
-29.3574072669
-29.3574072526
-29.3574072582
<?xml version="1.0" encoding="UTF-8"?>
<atomlist>
<Hamiltonian RelativityModel="dirac" xctype="3"/>
<atom chemicalSymbol="Be" species="Be.xml">
<NumericalSetup TotalNumberOfGridPoints="567" NumberOfMTGridPoints="250" GridType="cubic" rmin="1.000000000000e-5" rmt="1.950000000000e0" rmax="2.290254927016e1"/>
<spectrum>
<state n="1" l="0" kappa="1" energy="-3.85667946467"/>
<state n="2" l="0" kappa="1" energy="-0.205801497727"/>
</spectrum>
</atom>
</atomlist>
<?xml version="1.0" encoding="UTF-8"?>
<input>
<title>Be: Lattice optimization</title>
<structure speciespath="/home1/pardini/carbon/exciting/species">
<crystal>
<basevect> 4.171000000 0.000000000 0.000000000</basevect>
<basevect> -2.085500000 3.612191943 0.000000000</basevect>
<basevect> 0.000000000 0.000000000 6.256500000</basevect>
</crystal>
<species speciesfile="Be.xml" rmt="1.9500">
<atom coord="0.0000000000 0.0000000000 0.0000000000"/>
<atom coord="0.6666666600 0.3333333400 0.5000000000"/>
</species>
</structure>
</input>
<?xml version="1.0"?>
<?xml-stylesheet href="http://xml.exciting-code.org/info.xsl" type="text/xsl"?>
<info date="2018-05-03" time="10:43:02" versionhash="" title="Be: Lattice optimization">
<groundstate status="finished">
<scl>
<iter iteration="1" rms="5.4019629588800484" rmslog10="0.732551601916" deltae="29.285214930461546" deltaelog10="1.46664841576" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="3.6272758061493965E-002" chgdstlog10="-1.44041942084" fermidos="0.140472668117E-11">
<energies totalEnergy="-29.2852149305" fermiEnergy="0.264404201257" sum-of-eigenvalues="-12.8936216072" electronic-kinetic="29.3461069922" core-electron-kinetic="0.00000000000" Coulomb="-52.9373743868" Coulomb-potential="-34.8622384405" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.5632683535" Hartree="8.35051495651" Madelung="-35.5062551665" xc-potential="-7.37749015888" exchange="-5.38715700610" correlation="-0.306790529793"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1207958875E-02" valence="4.000000000" interstitial="1.366539105" muffin-tin-total="6.633460895">
<atom species="Be" muffin-tin="3.316730448"/>
<atom species="Be" muffin-tin="3.316730448"/>
</charges>
<timing timetot="1.19720491290" timeinit="0.297032874078" timemat="0.223261380801" timefv="0.291380131384E-01" timesv="0.00000000000" timerho="0.211211043759" timepot="0.436056623119" timefor="0.504978001118E-03"/>
</iter>
<iter iteration="2" rms="4.0367209068564769" rmslog10="0.606028723945" deltae="1.9131383980052874E-002" deltaelog10="-1.71825361162" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="7.7695926625975982E-004" chgdstlog10="-3.10960174941" fermidos="0.140486308694E-11">
<energies totalEnergy="-29.3043463144" fermiEnergy="0.263872556284" sum-of-eigenvalues="-12.9109355921" electronic-kinetic="29.3393794077" core-electron-kinetic="0.00000000000" Coulomb="-52.9487874907" Coulomb-potential="-34.8715594907" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.5767735112" Hartree="8.35260701024" Madelung="-35.5130077454" xc-potential="-7.37875550908" exchange="-5.38813285752" correlation="-0.306805373956"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1202947724E-02" valence="4.000000000" interstitial="1.367090689" muffin-tin-total="6.632909311">
<atom species="Be" muffin-tin="3.316454655"/>
<atom species="Be" muffin-tin="3.316454655"/>
</charges>
<timing itertime="0.961915572989" timetot="1.96709591709" timeinit="0.297032874078" timemat="0.438665714697" timefv="0.571220390266E-01" timesv="0.00000000000" timerho="0.422498178203" timepot="0.750864715083" timefor="0.912396004423E-03"/>
</iter>
<iter iteration="3" rms="2.9156116878288989" rmslog10="0.464729682519" deltae="1.5424602669433796E-002" deltaelog10="-1.81178601437" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="6.2904544511041853E-004" chgdstlog10="-3.20131797801" fermidos="0.140497211530E-11">
<energies totalEnergy="-29.3197709171" fermiEnergy="0.263424825073" sum-of-eigenvalues="-12.9249367078" electronic-kinetic="29.3337634990" core-electron-kinetic="0.00000000000" Coulomb="-52.9578137224" Coulomb-potential="-34.8789456168" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.5874398484" Hartree="8.35424711578" Madelung="-35.5183409140" xc-potential="-7.37975458999" exchange="-5.38890362776" correlation="-0.306817065991"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1198974034E-02" valence="4.000000000" interstitial="1.367549033" muffin-tin-total="6.632450967">
<atom species="Be" muffin-tin="3.316225483"/>
<atom species="Be" muffin-tin="3.316225483"/>
</charges>
<timing itertime="0.968792114058" timetot="2.73055391072" timeinit="0.297032874078" timemat="0.654954193626" timefv="0.851806898136E-01" timesv="0.00000000000" timerho="0.632717463188" timepot="1.05934695003" timefor="0.132173998281E-02"/>
</iter>
<iter iteration="4" rms="1.4414179623809052E-002" rmslog10="-1.84121007024" deltae="3.6495815478780003E-002" deltaelog10="-1.43775692784" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="1.5097082758477932E-003" chgdstlog10="-2.82110696425" fermidos="0.140550046014E-11">
<energies totalEnergy="-29.3562667326" fermiEnergy="0.262129260168" sum-of-eigenvalues="-12.9585314061" electronic-kinetic="29.3182461662" core-electron-kinetic="0.00000000000" Coulomb="-52.9771366427" Coulomb-potential="-34.8949111179" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6101201879" Hartree="8.35760453498" Madelung="-35.5296810837" xc-potential="-7.38186645438" exchange="-5.39053300116" correlation="-0.306843254984"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1190253628E-02" valence="4.000000000" interstitial="1.368777903" muffin-tin-total="6.631222097">
<atom species="Be" muffin-tin="3.315611048"/>
<atom species="Be" muffin-tin="3.315611048"/>
</charges>
<timing itertime="0.969950989005" timetot="3.49280447606" timeinit="0.297032874078" timemat="0.872066994081" timefv="0.113467115676" timesv="0.00000000000" timerho="0.843519537128" timepot="1.36493019003" timefor="0.178776506800E-02"/>
</iter>
<iter iteration="5" rms="3.7564752067238902E-003" rmslog10="-2.42521947322" deltae="1.4810099303232960E-003" deltaelog10="-2.82944202948" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="2.8952346846422887E-005" chgdstlog10="-4.53831622706" fermidos="0.140557739850E-11">
<energies totalEnergy="-29.3577477425" fermiEnergy="0.262137219709" sum-of-eigenvalues="-12.9597542991" electronic-kinetic="29.3181663378" core-electron-kinetic="0.00000000000" Coulomb="-52.9784189691" Coulomb-potential="-34.8959010232" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6116949355" Hartree="8.35789695617" Madelung="-35.5304684575" xc-potential="-7.38201961374" exchange="-5.39065174053" correlation="-0.306843370684"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189744104E-02" valence="4.000000000" interstitial="1.368762885" muffin-tin-total="6.631237115">
<atom species="Be" muffin-tin="3.315618557"/>
<atom species="Be" muffin-tin="3.315618557"/>
</charges>
<timing itertime="0.967644472024" timetot="4.25584853173" timeinit="0.297032874078" timemat="1.08767602523" timefv="0.141617202549" timesv="0.00000000000" timerho="1.05484871776" timepot="1.67239727301" timefor="0.227643910330E-02"/>
</iter>
<iter iteration="6" rms="2.6851090006327517E-004" rmslog10="-3.57103807964" deltae="3.7084285702704278E-004" deltaelog10="-3.43081008172" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="4.6593209693946680E-006" chgdstlog10="-5.33167737102" fermidos="0.140548286413E-11">
<energies totalEnergy="-29.3573768997" fermiEnergy="0.262138142851" sum-of-eigenvalues="-12.9594445039" electronic-kinetic="29.3182165293" core-electron-kinetic="0.00000000000" Coulomb="-52.9781257398" Coulomb-potential="-34.8956767961" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6113327040" Hartree="8.35782795396" Madelung="-35.5302873418" xc-potential="-7.38198423711" exchange="-5.39062424335" correlation="-0.306843445769"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189864402E-02" valence="4.000000000" interstitial="1.368769185" muffin-tin-total="6.631230815">
<atom species="Be" muffin-tin="3.315615408"/>
<atom species="Be" muffin-tin="3.315615408"/>
</charges>
<timing itertime="0.969462698908" timetot="5.01645215740" timeinit="0.297032874078" timemat="1.30334338790" timefv="0.169720735517" timesv="0.00000000000" timerho="1.26508450380" timepot="1.97852736805" timefor="0.274328805972E-02"/>
</iter>
<iter iteration="7" rms="1.6283343717820963E-005" rmslog10="-4.78825640970" deltae="3.2589078234224189E-005" deltaelog10="-4.48692792316" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="6.3776549933348709E-007" chgdstlog10="-6.19533897812" fermidos="0.140548274003E-11">
<energies totalEnergy="-29.3574094887" fermiEnergy="0.262137728946" sum-of-eigenvalues="-12.9594720314" electronic-kinetic="29.3182084837" core-electron-kinetic="0.00000000000" Coulomb="-52.9781481396" Coulomb-potential="-34.8956935042" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6113607954" Hartree="8.35783364557" Madelung="-35.5303013874" xc-potential="-7.38198701084" exchange="-5.39062641018" correlation="-0.306843422727"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189854666E-02" valence="4.000000000" interstitial="1.368768144" muffin-tin-total="6.631231856">
<atom species="Be" muffin-tin="3.315615928"/>
<atom species="Be" muffin-tin="3.315615928"/>
</charges>
<timing itertime="0.971367032034" timetot="5.78072596970" timeinit="0.297032874078" timemat="1.51915528299" timefv="0.197837228770" timesv="0.00000000000" timerho="1.47627204482" timepot="2.28721467196" timefor="0.321386707947E-02"/>
</iter>
<iter iteration="8" rms="6.2673699809080397E-007" rmslog10="-6.20291466689" deltae="2.3907242869825041E-006" deltaelog10="-5.62147050651" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="7.9784665148514189E-008" chgdstlog10="-7.09808057333" fermidos="0.140545505176E-11">
<energies totalEnergy="-29.3574070980" fermiEnergy="0.262137775264" sum-of-eigenvalues="-12.9594700088" electronic-kinetic="29.3182092568" core-electron-kinetic="0.00000000000" Coulomb="-52.9781466672" Coulomb-potential="-34.8956924435" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6113589114" Hartree="8.35783323399" Madelung="-35.5303004455" xc-potential="-7.38198682216" exchange="-5.39062626200" correlation="-0.306843425635"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189855344E-02" valence="4.000000000" interstitial="1.368768261" muffin-tin-total="6.631231739">
<atom species="Be" muffin-tin="3.315615869"/>
<atom species="Be" muffin-tin="3.315615869"/>
</charges>
<timing itertime="0.971973548061" timetot="6.54270912416" timeinit="0.297032874078" timemat="1.73522594443" timefv="0.226066694944" timesv="0.00000000000" timerho="1.68611430866" timepot="2.59458867891" timefor="0.368062313646E-02"/>
</iter>
<iter iteration="9" rms="1.9106387632062103E-008" rmslog10="-7.71882141550" deltae="1.6887551268496281E-007" deltaelog10="-6.77243331950" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="9.7542006784614894E-009" chgdstlog10="-8.01080831368" fermidos="0.140545863774E-11">
<energies totalEnergy="-29.3574072669" fermiEnergy="0.262137770258" sum-of-eigenvalues="-12.9594701521" electronic-kinetic="29.3182091802" core-electron-kinetic="0.00000000000" Coulomb="-52.9781467506" Coulomb-potential="-34.8956924985" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6113590232" Hartree="8.35783326233" Madelung="-35.5303005014" xc-potential="-7.38198683370" exchange="-5.39062627117" correlation="-0.306843425282"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189855300E-02" valence="4.000000000" interstitial="1.368768248" muffin-tin-total="6.631231752">
<atom species="Be" muffin-tin="3.315615876"/>
<atom species="Be" muffin-tin="3.315615876"/>
</charges>
<timing itertime="0.976610030979" timetot="7.30735678715" timeinit="0.297032874078" timemat="1.95082838112" timefv="0.254244745127" timesv="0.00000000000" timerho="1.89954971080" timepot="2.90153934085" timefor="0.416173518170E-02"/>
</iter>
<iter iteration="10" rms="5.7519776679871991E-008" rmslog10="-7.24018280877" deltae="1.4338873199903901E-008" deltaelog10="-7.84348497575" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="1.3343131027704447E-009" chgdstlog10="-8.87474224924" fermidos="0.140545948902E-11">
<energies totalEnergy="-29.3574072526" fermiEnergy="0.262137770830" sum-of-eigenvalues="-12.9594701398" electronic-kinetic="29.3182091896" core-electron-kinetic="0.00000000000" Coulomb="-52.9781467462" Coulomb-potential="-34.8956924964" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6113590165" Hartree="8.35783326006" Madelung="-35.5303004980" xc-potential="-7.38198683296" exchange="-5.39062627056" correlation="-0.306843425330"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189855303E-02" valence="4.000000000" interstitial="1.368768250" muffin-tin-total="6.631231750">
<atom species="Be" muffin-tin="3.315615875"/>
<atom species="Be" muffin-tin="3.315615875"/>
</charges>
<timing itertime="0.979052860988" timetot="8.07151724724" timeinit="0.297032874078" timemat="2.16762490536" timefv="0.282396929106" timesv="0.00000000000" timerho="2.11028717866" timepot="3.20953035692" timefor="0.464500312228E-02"/>
</iter>
<iter iteration="11" rms="6.6587365463939903E-008" rmslog10="-7.17660816767" deltae="5.6695057537581306E-009" deltaelog10="-8.24645479962" dforcemax="0.0000000000000000" dforcemaxlog10="0.00000000000" chgdst="2.8140762050756258E-010" chgdstlog10="-9.55066414606" fermidos="0.140545972055E-11">
<energies totalEnergy="-29.3574072582" fermiEnergy="0.262137770674" sum-of-eigenvalues="-12.9594701446" electronic-kinetic="29.3182091872" core-electron-kinetic="0.00000000000" Coulomb="-52.9781467492" Coulomb-potential="-34.8956924985" nuclear-nuclear="-9.72462098976" electron-nuclear="-51.6113590205" Hartree="8.35783326102" Madelung="-35.5303005000" xc-potential="-7.38198683337" exchange="-5.39062627089" correlation="-0.306843425319"/>
<charges totalcharge="8.000000000" core="4.000000000" core_leakage="0.1189855302E-02" valence="4.000000000" interstitial="1.368768249" muffin-tin-total="6.631231751">
<atom species="Be" muffin-tin="3.315615875"/>
<atom species="Be" muffin-tin="3.315615875"/>
</charges>
<timing itertime="0.976184551022" timetot="8.83482726803" timeinit="0.297032874078" timemat="2.38364515710" timefv="0.310477534891" timesv="0.00000000000" timerho="2.32147782191" timepot="3.51705730788" timefor="0.513657217380E-02"/>
</iter>
<structure forceMax="0.175540489723E-35">
<crystal unitCellVolume="94.26326067" BrillouinZoneVolume="2.631462265" nktot="0" ngridk="6 6 4">
<basevect>4.171000000 0.000000000 0.000000000</basevect>
<basevect>-2.085500000 3.612191943 0.000000000</basevect>
<basevect>0.000000000 0.000000000 6.256500000</basevect>
<reciprvect>1.506397820 0.8697191907 -0.000000000</reciprvect>
<reciprvect>0.000000000 1.739438381 0.000000000</reciprvect>
<reciprvect>0.000000000 -0.000000000 1.004265213</reciprvect>
</crystal>
<species chemicalSymbol="Be">
<atom x="0.00000000000" y="0.00000000000" z="0.00000000000">
<forces Magnitude="0.175540489723E-35">
<Hellmann-Feynman x="-0.947811118550E-25" y="-0.689317177128E-25" z="0.00000000000"/>
<core-correction x="-0.280035103208E-25" y="-0.861646471409E-26" z="0.00000000000"/>
<IBS x="0.722801448324E-19" y="0.00000000000" z="0.00000000000"/>
<totalforce x="-0.175540489723E-35" y="0.00000000000" z="0.00000000000"/>
</forces>
</atom>
<atom x="0.666666660000" y="0.333333340000" z="0.500000000000">
<forces Magnitude="0.175540489723E-35">
<Hellmann-Feynman x="0.947811118550E-25" y="0.689317177128E-25" z="0.00000000000"/>
<core-correction x="0.280035103208E-25" y="0.861646471409E-26" z="0.00000000000"/>
<IBS x="-0.722801448324E-19" y="0.00000000000" z="0.00000000000"/>
<totalforce x="0.175540489723E-35" y="0.00000000000" z="0.00000000000"/>
</forces>
</atom>
</species>
</structure>
</scl>
</groundstate>
</info>
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Distance between is = 1 (Be), ia = 1 and
is = 1 (Be), ia = 1 : 0.000000000
is = 1 (Be), ia = 2 : 4.008836028
Distance between is = 1 (Be), ia = 2 and
is = 1 (Be), ia = 1 : 4.008836028
is = 1 (Be), ia = 2 : 0.000000000
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