mirror of https://gitlab.com/QEF/q-e.git
7761 lines
574 KiB
Plaintext
7761 lines
574 KiB
Plaintext
<PP_INFO>
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Author: anonymous Generation date: 9May2008
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Ni
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1 The Pseudo was generated with a Scalar-Relativistic Calculation
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2 1.1000000E+00 L component and cutoff radius for Local Potential
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nl pn l occ Rcut Rcut US E pseu
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3S 1 0 2.00 1.10000000000 1.10000000000 -9.60967416931
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3P 2 1 6.00 1.10000000000 1.10000000000 -6.69549083496
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3D 3 2 8.00 1.10000000000 1.10000000000 -2.08483093921
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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Ni Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PW PBX PBC PBE Exchange-Correlation functional
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18.00000000000 Z valence
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-336.28886246463 Total energy
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0.000 0.000 Suggested cutoff for wfc and rho
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2 Max angular momentum component
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1195 Number of points in mesh
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3 2 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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3S 0 2.00
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3P 1 6.00
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3D 2 8.00
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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<PP_NONLOCAL>
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<PP_BETA>
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1 0 Beta L
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845
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1.10 1.10
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3S
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|
</PP_BETA>
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<PP_BETA>
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2 1 Beta L
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845
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-1.03797647412E-01 -1.06411718619E-01 -1.09091259077E-01 -1.11837889161E-01
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-1.54461600664E-01 -1.58341183574E-01 -1.62317375237E-01 -1.66392536598E-01
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-1.70569083837E-01 -1.74849489519E-01 -1.79236283760E-01 -1.83732055413E-01
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-1.88339453260E-01 -1.93061187224E-01 -1.97900029594E-01 -2.02858816264E-01
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-2.07940447979E-01 -2.13147891596E-01 -2.18484181357E-01 -2.23952420170E-01
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-2.29555780899E-01 -2.35297507656E-01 -2.41180917110E-01 -2.47209399792E-01
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-2.53386421405E-01 -2.59715524137E-01 -2.66200327976E-01 -2.72844532014E-01
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-2.79651915758E-01 -2.86626340427E-01 -2.93771750243E-01 -3.01092173707E-01
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-3.08591724867E-01 -3.16274604561E-01 -3.24145101646E-01 -3.32207594192E-01
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-3.40466550665E-01 -3.48926531055E-01 -3.57592187990E-01 -3.66468267789E-01
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-3.75559611483E-01 -3.84871155773E-01 -3.94407933934E-01 -4.04175076659E-01
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-4.14177812821E-01 -4.24421470172E-01 -4.34911475940E-01 -4.45653357341E-01
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-4.56652741991E-01 -4.67915358196E-01 -4.79447035129E-01 -4.91253702870E-01
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-5.03341392303E-01 -5.15716234859E-01 -5.28384462087E-01 -5.41352405044E-01
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-5.54626493494E-01 -5.68213254886E-01 -5.82119313112E-01 -5.96351387011E-01
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-6.10916288623E-01 -6.25820921142E-01 -6.41072276583E-01 -6.56677433110E-01
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-6.72643552025E-01 -6.88977874374E-01 -7.05687717165E-01 -7.22780469154E-01
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-7.40263586172E-01 -7.58144585976E-01 -7.76431042573E-01 -7.95130579994E-01
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-8.14250865488E-01 -8.33799602077E-01 -8.53784520458E-01 -8.74213370191E-01
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-8.95093910134E-01 -9.16433898094E-01 -9.38241079612E-01 -9.60523175873E-01
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-9.83287870647E-01 -1.00654279624E+00 -1.03029551838E+00 -1.05455351997E+00
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|
-1.07932418364E+00 -1.10461477311E+00 -1.13043241315E+00 -1.15678406818E+00
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-1.18367651944E+00 -1.21111634053E+00 -1.23910987145E+00 -1.26766319080E+00
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-1.29678208627E+00 -1.32647202328E+00 -1.35673811158E+00 -1.38758506984E+00
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|
-1.41901718812E+00 -1.45103828802E+00 -1.48365168058E+00 -1.51686012170E+00
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|
-1.55066576507E+00 -1.58507011241E+00 -1.62007396110E+00 -1.65567734887E+00
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|
-1.69187949573E+00 -1.72867874277E+00 -1.76607248800E+00 -1.80405711894E+00
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|
-1.84262794205E+00 -1.88177910885E+00 -1.92150353862E+00 -1.96179283782E+00
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-2.00263721595E+00 -2.04402539803E+00 -2.08594453358E+00 -2.12838010217E+00
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-2.17131581552E+00 -2.21473351627E+00 -2.25861307346E+00 -2.30293227481E+00
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-2.34766671604E+00 -2.39278968725E+00 -2.43827205678E+00 -2.48408215264E+00
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-2.53018564190E+00 -2.57654540840E+00 -2.62312142918E+00 -2.66987065015E+00
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-2.71674686147E+00 -2.76370057339E+00 -2.81067889307E+00 -2.85762540336E+00
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-2.90448004419E+00 -2.95117899778E+00 -2.99765457847E+00 -3.04383512852E+00
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-3.08964492106E+00 -3.13500407165E+00 -3.17982845979E+00 -3.22402966222E+00
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-3.26751489955E+00 -3.31018699822E+00 -3.35194436975E+00 -3.39268100931E+00
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-3.43228651595E+00 -3.47064613685E+00 -3.50764083794E+00 -3.54314740359E+00
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-3.57703856789E+00 -3.60918318047E+00 -3.63944640939E+00 -3.66768998416E+00
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|
-3.69377248166E+00 -3.71754965773E+00 -3.73887482745E+00 -3.75759929649E+00
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-3.77357284652E+00 -3.78664427668E+00 -3.79666200368E+00 -3.80347472217E+00
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|
-3.69677420242E+00 -3.66387387100E+00 -3.62637392706E+00 -3.58420037672E+00
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|
-3.53729348799E+00 -3.48560916181E+00 -3.42912030647E+00 -3.36781820251E+00
|
|
-3.30171384362E+00 -3.23083923781E+00 -3.15524865160E+00 -3.07501977889E+00
|
|
-2.99025481490E+00 -2.90108141461E+00 -2.80765351448E+00 -2.71015199540E+00
|
|
-2.60878516490E+00 -2.50378903638E+00 -2.39542738400E+00 -2.28399155219E+00
|
|
-2.16980000059E+00 -2.05319756667E+00 -1.93455443082E+00 -1.81426477129E+00
|
|
-1.69274510008E+00 -1.57043227433E+00 -1.44778118256E+00 -1.32526210948E+00
|
|
-1.20335778861E+00 -1.08256015732E+00 -9.63366834282E-01 -8.46277345658E-01
|
|
-7.31789131206E-01 -6.20393367558E-01 -5.12570650475E-01 -4.08786582468E-01
|
|
-3.09487315752E-01 -2.15095103174E-01 -1.26003911407E-01 -4.25751510477E-02
|
|
3.48664226117E-02 1.06036586608E-01 1.70695257104E-01 2.28649782644E-01
|
|
2.79757886222E-01 3.23930224920E-01 3.61132542497E-01 3.91387396831E-01
|
|
4.14775449768E-01 4.31436311150E-01 4.41568930787E-01 4.45431531160E-01
|
|
4.43341068883E-01 4.35672203715E-01 4.22855739617E-01 4.05376482523E-01
|
|
3.83770434057E-01 3.58621209525E-01 3.30555532734E-01 3.00237620735E-01
|
|
2.68362229961E-01 2.35646093667E-01 2.02817441703E-01 1.70603260417E-01
|
|
1.39713926016E-01 1.10824831894E-01 8.45546313670E-02 6.14397328370E-02
|
|
4.19047134028E-02 2.62283555175E-02 1.45050523102E-02 6.60136039289E-03
|
|
2.10749184777E-03 2.83517864887E-04 2.72503630746E-14 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00
|
|
1.10 1.10
|
|
3P
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
2 Number of nonzero Dij
|
|
1 1 1.11837176533E+01
|
|
2 2 5.82683595514E+00
|
|
</PP_DIJ>
|
|
</PP_NONLOCAL>
|
|
|
|
|
|
<PP_PSWFC>
|
|
3S 0 2.00 Wavefunction
|
|
6.08086304888E-05 6.15736865036E-05 6.23483657384E-05 6.31327892384E-05
|
|
6.39270795714E-05 6.47313608468E-05 6.55457587352E-05 6.63704004880E-05
|
|
6.72054149571E-05 6.80509326151E-05 6.89070855761E-05 6.97740076156E-05
|
|
7.06518341918E-05 7.15407024672E-05 7.24407513290E-05 7.33521214117E-05
|
|
7.42749551189E-05 7.52093966451E-05 7.61555919987E-05 7.71136890247E-05
|
|
7.80838374276E-05 7.90661887952E-05 8.00608966218E-05 8.10681163326E-05
|
|
8.20880053076E-05 8.31207229067E-05 8.41664304939E-05 8.52252914634E-05
|
|
8.62974712641E-05 8.73831374265E-05 8.84824595881E-05 8.95956095201E-05
|
|
9.07227611545E-05 9.18640906111E-05 9.30197762249E-05 9.41899985741E-05
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3P 1 6.00 Wavefunction
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3D 2 8.00 Wavefunction
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9.02531644374E-13 9.37021214098E-13 9.72828648954E-13 1.01000430844E-12
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1.04860047636E-12 1.08867143435E-12 1.13027353825E-12 1.17346529731E-12
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1.21830745652E-12 1.26486308204E-12 1.31319764988E-12 1.36337913799E-12
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1.41547812186E-12 1.46956787382E-12 1.52572446602E-12 1.58402687747E-12
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1.64455710510E-12 1.70740027910E-12 1.77264478262E-12 1.84038237608E-12
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1.91070832623E-12 1.98372154015E-12 2.05952470431E-12 2.13822442904E-12
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2.21993139844E-12 2.30476052604E-12 2.39283111643E-12 2.48426703307E-12
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2.57919687245E-12 2.67775414498E-12 2.78007746276E-12 2.88631073450E-12
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2.99660336796E-12 3.11111048004E-12 3.22999311494E-12 3.35341847069E-12
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3.48156013426E-12 3.61459832573E-12 3.75272015170E-12 3.89611986852E-12
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4.04499915540E-12 4.19956739816E-12 4.36004198360E-12 4.52664860534E-12
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4.69962158117E-12 4.87920418260E-12 5.06564897707E-12 5.25921818307E-12
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5.46018403898E-12 5.66882918597E-12 5.88544706545E-12 6.11034233181E-12
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6.34383128090E-12 6.58624229484E-12 6.83791630387E-12 7.09920726587E-12
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7.37048266414E-12 7.65212402422E-12 7.94452745052E-12 8.24810418338E-12
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8.56328117744E-12 8.89050170211E-12 9.23022596501E-12 9.58293175922E-12
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9.94911513521E-12 1.03292910986E-11 1.07239943342E-11 1.11337799584E-11
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1.15592242996E-11 1.20009257089E-11 1.24595054015E-11 1.29356083304E-11
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1.34299040938E-11 1.39430878764E-11 1.44758814273E-11 1.50290340750E-11
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1.56033237814E-11 1.61995582359E-11 1.68185759914E-11 1.74612476433E-11
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1.81284770544E-11 1.88212026259E-11 1.95403986170E-11 2.02870765155E-11
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2.10622864600E-11 2.18671187170E-11 2.27027052144E-11 2.35702211331E-11
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2.44708865602E-11 2.54059682046E-11 2.63767811787E-11 2.73846908480E-11
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3.30322433492E-11 3.42944714756E-11 3.56049318519E-11 3.69654675288E-11
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3.83779919834E-11 3.98444918105E-11 4.13670295168E-11 4.29477464215E-11
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4.45888656678E-11 4.62926953495E-11 4.80616317575E-11 4.98981627495E-11
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5.18048712493E-11 5.37844388795E-11 5.58396497326E-11 5.79733942868E-11
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6.01886734715E-11 6.24886028872E-11 6.48764171879E-11 6.73554746302E-11
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6.99292617962E-11 7.26013984974E-11 7.53756428653E-11 7.82558966372E-11
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8.12462106434E-11 8.43507905047E-11 8.75740025468E-11 9.09203799415E-11
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9.43946290820E-11 9.80016362021E-11 1.01746474248E-10 1.05634410015E-10
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1.09670911550E-10 1.13861655847E-10 1.18212536829E-10 1.22729673637E-10
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1.27419419237E-10 1.32288369353E-10 1.37343371747E-10 1.42591535846E-10
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1.48040242742E-10 1.53697155575E-10 1.59570230306E-10 1.65667726911E-10
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1.71998220996E-10 1.78570615857E-10 1.85394155004E-10 1.92478435157E-10
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1.99833419748E-10 2.07469452931E-10 2.15397274131E-10 2.23628033146E-10
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2.32173305831E-10 2.41045110377E-10 2.50255924215E-10 2.59818701560E-10
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2.69746891638E-10 2.80054457591E-10 2.90755896124E-10 3.01866257889E-10
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3.13401168652E-10 3.25376851271E-10 3.37810148510E-10 3.50718546732E-10
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3.64120200483E-10 3.78033958033E-10 3.92479387883E-10 4.07476806280E-10
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4.23047305800E-10 4.39212785003E-10 4.55995979240E-10 4.73420492622E-10
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4.91510831220E-10 5.10292437529E-10 5.29791726253E-10 5.50036121452E-10
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5.71054095116E-10 5.92875207202E-10 6.15530147212E-10 6.39050777354E-10
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6.63470177353E-10 6.88822690974E-10 7.15143974327E-10 7.42471046008E-10
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7.70842339166E-10 8.00297755559E-10 8.30878721665E-10 8.62628246949E-10
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8.95590984352E-10 9.29813293090E-10 9.65343303855E-10 1.00223098650E-09
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1.04052822034E-09 1.08028886708E-09 1.12156884660E-09 1.16442621557E-09
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1.20892124912E-09 1.25511652563E-09 1.30307701470E-09 1.35287016854E-09
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1.40456601687E-09 1.45823726533E-09 1.51395939783E-09 1.57181078264E-09
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1.63187278263E-09 1.69422986971E-09 1.75896974363E-09 1.82618345528E-09
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1.89596553483E-09 1.96841412459E-09 2.04363111708E-09 2.12172229834E-09
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2.20279749667E-09 2.28697073716E-09 2.37436040197E-09 2.46508939688E-09
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2.55928532415E-09 2.65708066195E-09 2.75861295067E-09 2.86402498640E-09
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2.97346502175E-09 3.08708697429E-09 3.20505064312E-09 3.32752193354E-09
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3.45467309038E-09 3.58668294031E-09 3.72373714325E-09 3.86602845357E-09
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4.01375699111E-09 4.16713052268E-09 4.32636475422E-09 4.49168363421E-09
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4.66331966861E-09 4.84151424783E-09 5.02651798629E-09 5.21859107481E-09
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5.41800364659E-09 5.62503615709E-09 5.83997977849E-09 6.06313680919E-09
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6.29482109895E-09 6.53535849029E-09 6.78508727674E-09 7.04435867864E-09
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|
7.31353733709E-09 7.59300182675E-09 7.88314518830E-09 8.18437548119E-09
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8.49711635753E-09 8.82180765792E-09 9.15890603004E-09 9.50888557085E-09
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|
9.87223849339E-09 1.02494758190E-08 1.06411280960E-08 1.10477461459E-08
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1.14699018379E-08 1.19081888936E-08 1.23632237213E-08 1.28356462836E-08
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1.33261209970E-08 1.38353376665E-08 1.43640124556E-08 1.49128888936E-08
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1.54827389214E-08 1.60743639768E-08 1.66885961221E-08 1.73262992137E-08
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1.79883701175E-08 1.86757399701E-08 1.93893754883E-08 2.01302803285E-08
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2.08994964984E-08 2.16981058226E-08 2.25272314637E-08 2.33880395019E-08
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2.42817405754E-08 2.52095915824E-08 2.61728974493E-08 2.71730129653E-08
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2.82113446884E-08 2.92893529229E-08 3.04085537735E-08 3.15705212775E-08
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3.27768896183E-08 3.40293554234E-08 3.53296801512E-08 3.66796925675E-08
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3.80812913177E-08 3.95364475968E-08 4.10472079220E-08 4.26156970103E-08
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4.42441207668E-08 4.59347693870E-08 4.76900205775E-08 4.95123429000E-08
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5.14042992427E-08 5.33685504249E-08 5.54078589385E-08 5.75250928337E-08
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5.97232297515E-08 6.20053611122E-08 6.43746964622E-08 6.68345679880E-08
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6.93884352022E-08 7.20398898088E-08 7.47926607541E-08 7.76506194709E-08
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8.06177853228E-08 8.36983312567E-08 8.68965896713E-08 9.02170585097E-08
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9.36644075848E-08 9.72434851466E-08 1.00959324700E-07 1.04817152084E-07
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1.08822392818E-07 1.12980679738E-07 1.17297860910E-07 1.21780007860E-07
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1.26433424107E-07 1.31264654035E-07 1.36280492088E-07 1.41487992329E-07
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|
1.46894478360E-07 1.52507553619E-07 1.58335112073E-07 1.64385349321E-07
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|
1.70666774116E-07 1.77188220331E-07 1.83958859381E-07 1.90988213124E-07
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|
1.98286167244E-07 2.05862985160E-07 2.13729322452E-07 2.21896241849E-07
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2.30375228784E-07 2.39178207544E-07 2.48317558040E-07 2.57806133214E-07
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2.67657277110E-07 2.77884843646E-07 2.88503216084E-07 2.99527327266E-07
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3.10972680602E-07 3.22855371877E-07 3.35192111883E-07 3.48000249913E-07
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3.61297798159E-07 3.75103457041E-07 3.89436641497E-07 4.04317508287E-07
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4.19766984332E-07 4.35806796143E-07 4.52459500365E-07 4.69748515500E-07
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4.87698154826E-07 5.06333660591E-07 5.25681239502E-07 5.45768099570E-07
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5.66622488369E-07 5.88273732749E-07 6.10752280072E-07 6.34089741022E-07
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6.58318934046E-07 6.83473931497E-07 7.09590107539E-07 7.36704187882E-07
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7.64854301415E-07 7.94080033812E-07 8.24422483188E-07 8.55924317876E-07
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8.88629836418E-07 9.22585029839E-07 9.57837646308E-07 9.94437258260E-07
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|
1.03243533209E-06 1.07188530051E-06 1.11284263766E-06 1.15536493707E-06
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1.19951199269E-06 1.24534588286E-06 1.29293105763E-06 1.34233442937E-06
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1.39362546677E-06 1.44687629256E-06 1.50216178483E-06 1.55955968233E-06
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1.61915069372E-06 1.68101861100E-06 1.74525042733E-06 1.81193645927E-06
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1.88117047372E-06 1.95304981974E-06 2.02767556537E-06 2.10515263965E-06
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2.18558998012E-06 2.26910068592E-06 2.35580217673E-06 2.44581635782E-06
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2.53926979132E-06 2.63629387413E-06 2.73702502253E-06 2.84160486394E-06
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</PP_RHOATOM>
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<PP_PAW>
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1
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<PP_GIPAW_RECONSTRUCTION_DATA>
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<PP_GIPAW_FORMAT_VERSION>
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1
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</PP_GIPAW_FORMAT_VERSION>
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<PP_GIPAW_CORE_ORBITALS>
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3
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1 0 N L 1S eig: -605.04645855
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</PP_GIPAW_CORE_ORBITAL>
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<PP_GIPAW_CORE_ORBITAL>
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2 0 N L 2S eig: -73.58710528
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</PP_GIPAW_CORE_ORBITAL>
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<PP_GIPAW_CORE_ORBITAL>
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2 1 N L 2P eig: -63.50987384
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</PP_GIPAW_LOCAL_DATA>
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<PP_GIPAW_ORBITALS>
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6
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<PP_GIPAW_AE_ORBITAL>
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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</PP_GIPAW_AE_ORBITAL>
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|
<PP_GIPAW_PS_ORBITAL>
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|
1.25 1.25
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</PP_GIPAW_PS_ORBITAL>
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<PP_GIPAW_AE_ORBITAL>
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3P 1
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6.49143070848E-07 6.62692687123E-07 6.76525125645E-07 6.90646289783E-07
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7.05072583315E-07 7.19832307189E-07 7.34926738312E-07 7.50364100528E-07
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2.91863297155E-05 2.98380930987E-05 3.05045853645E-05 3.11861444577E-05
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<PP_GIPAW_AE_ORBITAL>
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3D 2
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</PP_GIPAW_AE_ORBITAL>
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<PP_GIPAW_PS_ORBITAL>
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1.25 1.25
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1.25 1.25
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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|
</PP_GIPAW_PS_ORBITAL>
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|
<PP_GIPAW_AE_ORBITAL>
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|
4P 1
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|
5.13040830766E-07 5.23749573881E-07 5.34681841464E-07 5.45842299161E-07
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</PP_GIPAW_PS_ORBITAL>
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<PP_GIPAW_AE_ORBITAL>
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4D 2
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</PP_GIPAW_AE_ORBITAL>
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<PP_GIPAW_PS_ORBITAL>
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1.25 1.25
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</PP_PAW>
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