***************************************************
                    Input file
***************************************************

 System.CurrrentDirectory    ./
 System.Name                 Ar_CA
 Log.print                   OFF

 <<< Calculation type >>>
 eq.type                     dirac2
 calc.type                   VPS
 xc.type                     LDA

 <<< Atom >>>
 AtomSpecies                 18
 max.ocupied.N               3
 total.electron              18.0000
 valence.electron            8.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.000
 grid.xmax                    2.800
 grid.num                    9000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 40
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.80000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000001000

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  3
 <pseudo.NandL
  0    3   0   1.2000
  1    3   1   1.2500
  2    3   2   1.7500
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              3
 local.cutoff                1.60000
 local.origin.ratio          3.10000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   2.3000  2.3000
  1   2.3000  2.3000
  2   2.3000  2.3000
 log.deri.R>
 ghost.check                 OFF

charge.states.num            1
<charge.states
   0.000
charge.states>

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.02000
 pcc.ratio.origin            15.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    2
 num.pao                     5
 radial.cutoff.pao           9.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               20.00000
 num.of.partition            1200
 matching.point.ratio        0.67000

***************************************************
    SCF history in all electrons calculations      
***************************************************


***************************************************
 Eigenvalues (Hartree) in all electrons calculations
***************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0      -114.2903583840987     -114.2903583840987
 n=  2  l=  0       -10.8771196835320      -10.8771196835320
 n=  2  l=  1        -8.4205787527409       -8.5025062696649
 n=  3  l=  0        -0.8903140656073       -0.8903140656073
 n=  3  l=  1        -0.3804542091979       -0.3870622628804


***************************************************
  Energies (Hartree) in all electrons calculations 
***************************************************

 Eeigen =     -305.1873887499286
 Ekin   =      529.9266132523663
 EHart  =      232.4884766919209
 Exc    =      -29.3849694167805
 Eec    =    -1261.2355288924798
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -528.2054083649730


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 9030.6728757472 9030.6728757472
<VPS> L=0, dif of log deris for semi local    =    1.8066912192    1.8066912192
<VPS> L=1, dif of log deris for all electrons =    7.8436360177   23.2284954948
<VPS> L=1, dif of log deris for semi local    =    1.1673670572    0.7419469492
<VPS> L=2, dif of log deris for all electrons =    5.5783191887    4.5685232961
<VPS> L=2, dif of log deris for semi local    =    1.3385008952    1.2649981359

<project.energies
 6
 0    8.55033250831083e-01   8.55033250831083e-01
 0    1.68149223475204e+00   1.68149223475204e+00
 1    1.53282306498268e+00   1.51693556147121e+00
 1    4.00903394272716e+00   3.92984977276507e+00
 2    5.62371289423884e+00   5.63655273991431e+00
 2    8.64935391776594e+00   8.73610163235269e+00
project.energies>

<Pseudo.Potentials
-7.00000000000000e+00 9.11881965554516e-04  -1.55075161259420e+01   6.37230083979300e+00 6.37230083979300e+00  8.68402192689482e+00 8.68402192689482e+00  8.60378951413172e-03 8.70654140005597e-03  1.05803084726511e-02 1.07915893248207e-02  2.21712389506611e-06 2.20374272051439e-06  6.98979055690489e-06 6.94939816223106e-06
-6.99509804902451e+00 9.16362940030878e-04  -1.55075161259420e+01   6.37230093007980e+00 6.37230093007980e+00  8.68402206056825e+00 8.68402206056825e+00  8.64606838821498e-03 8.74932519508722e-03  1.06322999526897e-02 1.08446190357499e-02  2.23896725792878e-06 2.22545425062864e-06  7.05865488626406e-06 7.01786454171012e-06
-6.99019609804902e+00 9.20865933949467e-04  -1.55075161259420e+01   6.37230102125975e+00 6.37230102125975e+00  8.68402219557263e+00 8.68402219557263e+00  8.68855501976970e-03 8.79231922875969e-03  1.06845469181376e-02 1.08979093339391e-02  2.26102582413933e-06 2.24737968526217e-06  7.12819767703160e-06 7.08700546196355e-06
-6.98529414707354e+00 9.25391055513494e-04  -1.55075161259420e+01   6.37230111334166e+00 6.37230111334166e+00  8.68402233192099e+00 8.68402233192099e+00  8.73125042970871e-03 8.83552453417859e-03  1.07370506244471e-02 1.09514614999107e-02  2.28330171390590e-06 2.26952113182696e-06  7.19842561352812e-06 7.15682756868572e-06
-6.98039219609805e+00 9.29938413457884e-04  -1.55075161259420e+01   6.37230120633438e+00 6.37230120633438e+00  8.68402246962651e+00 8.68402246962651e+00  8.77415564396155e-03 8.87894214952576e-03  1.07898123332396e-02 1.10052768204800e-02  2.30579706832515e-06 2.29188071849748e-06  7.26934544592968e-06 7.22733757304591e-06
-6.97549024512256e+00 9.34508117051878e-04  -1.55075161259420e+01   6.37230130024686e+00 6.37230130024686e+00  8.68402260870250e+00 8.68402260870250e+00  8.81727169349911e-03 8.92257311808455e-03  1.08428333123361e-02 1.10593565887853e-02  2.32851404958810e-06 2.31446059441519e-06  7.34096399091673e-06 7.29854225233349e-06
-6.97058829414707e+00 9.39100276101670e-04  -1.55075161259420e+01   6.37230139508816e+00 6.37230139508816e+00  8.68402274916239e+00 8.68402274916239e+00  8.86059961435835e-03 8.96641848826491e-03  1.08961148357880e-02 1.11137021043198e-02  2.35145484118788e-06 2.33726292989515e-06  7.41328813232929e-06 7.37044845060930e-06
-6.96568634317159e+00 9.43715000953034e-04  -1.55075161259420e+01   6.37230149086740e+00 6.37230149086740e+00  8.68402289101974e+00 8.68402289101974e+00  8.90414044766725e-03 9.01047931362863e-03  1.09496581839069e-02 1.11683146729619e-02  2.37462164812966e-06 2.36028991663459e-06  7.48632482182846e-06 7.44306307936337e-06
-6.96078439219610e+00 9.48352402493988e-04  -1.55075161259420e+01   6.37230158759382e+00 6.37230158759382e+00  8.68402303428826e+00 8.68402303428826e+00  8.94789523966984e-03 9.05475665291460e-03  1.10034646432962e-02 1.12231956070075e-02  2.39801669714257e-06 2.38354376792362e-06  7.56008107956489e-06 7.51639311817949e-06
-6.95588244122061e+00 9.53012592157448e-04  -1.55075161259420e+01   6.37230168527671e+00 6.37230168527671e+00  8.68402317898178e+00 8.68402317898178e+00  8.99186504175126e-03 9.09925157006427e-03  1.10575355068816e-02 1.12783462252010e-02  2.42164223689373e-06 2.40702671885793e-06  7.63456399485342e-06 7.59044561540611e-06
-6.95098049024512e+00 9.57695681923909e-04  -1.55075161259420e+01   6.37230178392550e+00 6.37230178392550e+00  8.68402332511427e+00 8.68402332511427e+00  9.03605091046311e-03 9.14396513424721e-03  1.11118720739419e-02 1.13337678527669e-02  2.44550053820434e-06 2.43074102655358e-06  7.70978072685442e-06 7.66522768883343e-06
-6.94607853926964e+00 9.62401784324139e-04  -1.55075161259420e+01   6.37230188354968e+00 6.37230188354968e+00  8.68402347269985e+00 8.68402347269985e+00  9.08045390754876e-03 9.18889841988680e-03  1.11664756501411e-02 1.13894618214421e-02  2.46959389426805e-06 2.45468897036403e-06  7.78573850526221e-06 7.74074652637809e-06
-6.94117658829415e+00 9.67131012441881e-04  -1.55075161259420e+01   6.37230198415884e+00 6.37230198415884e+00  8.68402362175277e+00 8.68402362175277e+00  9.12507509996896e-03 9.23405250668606e-03  1.12213475475588e-02 1.14454294695076e-02  2.49392462087127e-06 2.47887285209920e-06  7.86244463099969e-06 7.81700938677374e-06
-6.93627463731866e+00 9.71883479916566e-04  -1.55075161259420e+01   6.37230208576266e+00 6.37230208576266e+00  8.68402377228741e+00 8.68402377228741e+00  9.16991555992735e-03 9.27942847965357e-03  1.12764890847222e-02 1.15016721418206e-02  2.51849505661579e-06 2.50329499624667e-06  7.93990647692024e-06 7.89402360026887e-06
-6.93137268634317e+00 9.76659300946052e-04  -1.55075161259420e+01   6.37230218837094e+00 6.37230218837094e+00  8.68402392431832e+00 8.68402392431832e+00  9.21497636489635e-03 9.32502742912955e-03  1.13319015866380e-02 1.15581911898469e-02  2.54330756314362e-06 2.52795775019516e-06  8.01813148851661e-06 7.97179656933153e-06
-6.92647073536768e+00 9.81458590289360e-04  -1.55075161259420e+01   6.37230229199354e+00 6.37230229199354e+00  8.68402407786016e+00 8.68402407786016e+00  9.26025859764292e-03 9.37085045081207e-03  1.13875863848238e-02 1.16149879716935e-02  2.56836452536386e-06 2.55286348446009e-06  8.09712718463597e-06 8.05033576936046e-06
-6.92156878439220e+00 9.86281463269438e-04  -1.55075161259420e+01   6.37230239664046e+00 6.37230239664046e+00  8.68402423292776e+00 8.68402423292776e+00  9.30576334625471e-03 9.41689864578336e-03  1.14435448173401e-02 1.16720638521412e-02  2.59366835168205e-06 2.57801459291152e-06  8.17690115820342e-06 8.12964874940409e-06
-6.91666683341671e+00 9.91128035775926e-04  -1.55075161259420e+01   6.37230250232175e+00 6.37230250232175e+00  8.68402438953610e+00 8.68402438953610e+00  9.35149170416611e-03 9.46317312053628e-03  1.14997782288229e-02 1.17294202026772e-02  2.61922147423161e-06 2.60341349300414e-06  8.25746107695135e-06 8.20974313288599e-06
-6.91176488244122e+00 9.95998424267948e-04  -1.55075161259420e+01   6.37230260904761e+00 6.37230260904761e+00  8.68402454770027e+00 8.68402454770027e+00  9.39744477018454e-03 9.50967498700087e-03  1.15562879705156e-02 1.17870584015281e-02  2.64502634910758e-06 2.62906262600970e-06  8.33881468415646e-06 8.29062661833752e-06
-6.90686293146573e+00 1.00089274577690e-03  -1.55075161259420e+01   6.37230271682829e+00 6.37230271682829e+00  8.68402470743555e+00 8.68402470743555e+00  9.44362364851689e-03 9.55640536257115e-03  1.16130754003017e-02 1.18449798336933e-02  2.67108545660275e-06 2.65496445725161e-06  8.42096979938424e-06 8.37230698013789e-06
-6.90196098049025e+00 1.00581111790928e-03  -1.55075161259420e+01   6.37230282567418e+00 6.37230282567418e+00  8.68402486875736e+00 8.68402486875736e+00  9.49002944879603e-03 9.60336537013188e-03  1.16701418827371e-02 1.19031858909779e-02  2.69740130144603e-06 2.68112147634197e-06  8.50393431924057e-06 8.45479206926169e-06
-6.89705902951476e+00 1.01075365884949e-03  -1.55075161259420e+01   6.37230293559575e+00 6.37230293559575e+00  8.68402503168125e+00 8.68402503168125e+00  9.53666328610743e-03 9.65055613808559e-03  1.17274887890834e-02 1.19616779720264e-02  2.72397641304319e-06 2.70753619742077e-06  8.58771621813067e-06 8.53808981403308e-06
-6.89215707853927e+00 1.01572048736270e-03  -1.55075161259420e+01   6.37230304660358e+00 6.37230304660358e+00  8.68402519622296e+00 8.68402519622296e+00  9.58352628101602e-03 9.69797880037966e-03  1.17851174973405e-02 1.20204574823564e-02  2.75081334571997e-06 2.73421115939761e-06  8.67232354902547e-06 8.62220822088825e-06
-6.88725512756378e+00 1.02071172279767e-03  -1.55075161259419e+01   6.37230315870837e+00 6.37230315870837e+00  8.68402536239835e+00 8.68402536239835e+00  9.63061955959308e-03 9.74563449653360e-03  1.18430293922796e-02 1.20795258343918e-02  2.77791467896766e-06 2.76114892619571e-06  8.75776444423616e-06 8.70715537514488e-06
-6.88235317658829e+00 1.02572748508967e-03  -1.55075161259419e+01   6.37230327192091e+00 6.37230327192091e+00  8.68402553022347e+00 8.68402553022347e+00  9.67794425344330e-03 9.79352437166642e-03  1.19012258654769e-02 1.21388844474976e-02  2.80528301769096e-06 2.78835208699836e-06  8.84404711619540e-06 8.79293944177932e-06
-6.87745122561281e+00 1.03076789476330e-03  -1.55075161259419e+01   6.37230338625208e+00 6.37230338625208e+00  8.68402569971451e+00 8.68402569971451e+00  9.72550149973198e-03 9.84164957652415e-03  1.19597083153466e-02 1.21985347480131e-02  2.83292099245837e-06 2.81582325649776e-06  8.93117985824681e-06 8.87956866621126e-06
-6.87254927463732e+00 1.03583307293543e-03  -1.55075161259419e+01   6.37230350171290e+00 6.37230350171290e+00  8.68402587088780e+00 8.68402587088780e+00  9.77329244121233e-03 9.89001126750744e-03  1.20184781471749e-02 1.22584781692871e-02  2.86083125975505e-06 2.84356507514635e-06  9.01917104544235e-06 8.96705137509661e-06
-6.86764732366183e+00 1.04092314131810e-03  -1.55075161259419e+01   6.37230361831447e+00 6.37230361831447e+00  8.68402604375989e+00 8.68402604375989e+00  9.82131822625296e-03 9.93861060669942e-03  1.20775367731534e-02 1.23187161517115e-02  2.88901650223818e-06 2.87158020941063e-06  9.10802913534707e-06 9.05539597712773e-06
-6.86274537268634e+00 1.04603822222143e-03  -1.55075161259419e+01   6.37230373606803e+00 6.37230373606803e+00  8.68402621834741e+00 8.68402621834741e+00  9.86958000886543e-03 9.98744876189356e-03  1.21368856124132e-02 1.23792501427565e-02  2.91747942899471e-06 2.89987135202737e-06  9.19776266885216e-06 9.14461096384137e-06
-6.85784342171086e+00 1.05117843855658e-03  -1.55075161259419e+01   6.37230385498490e+00 6.37230385498490e+00  8.68402639466724e+00 8.68402639466724e+00  9.91807894873204e-03 1.00365269066218e-02  1.21965260910593e-02 1.24400815970049e-02  2.94622277580189e-06 2.92844122226254e-06  9.28838027099617e-06 9.23470491043550e-06
-6.85294147073537e+00 1.05634391383869e-03  -1.55075161259419e+01   6.37230397507654e+00 6.37230397507654e+00  8.68402657273637e+00 8.68402657273637e+00  9.96681621123364e-03 1.00858462201827e-02  1.22564596422041e-02 1.25012119761877e-02  2.97524930539010e-06 2.95729256617262e-06  9.37989065179363e-06 9.32568647659314e-06
-6.84803951975988e+00 1.06153477218985e-03  -1.55075161259419e+01   6.37230409635449e+00 6.37230409635449e+00  8.68402675257197e+00 8.68402675257197e+00  1.00157929674776e-02 1.01354078876697e-02  1.23166877060026e-02 1.25626427492184e-02  3.00456180770848e-06 2.98642815686850e-06  9.47230260707245e-06 9.41756440731478e-06
-6.84313756878439e+00 1.06675113834209e-03  -1.55075161259419e+01   6.37230421883044e+00 6.37230421883044e+00  8.68402693419139e+00 8.68402693419139e+00  1.00650103943262e-02 1.01852130999997e-02  1.23772117296868e-02 1.26243753922291e-02  3.03416310019303e-06 3.01585079478211e-06  9.56562501931962e-06 9.51034753375912e-06
-6.83823561780890e+00 1.07199313764036e-03  -1.55075161259419e+01   6.37230434251616e+00 6.37230434251616e+00  8.68402711761215e+00 8.68402711761215e+00  1.01144696744244e-02 1.02352630539418e-02  1.24380331676002e-02 1.26864113886054e-02  3.06405602803746e-06 3.04556330793554e-06  9.65986685853457e-06 9.60404477409180e-06
-6.83333366683342e+00 1.07726089604556e-03  -1.55075161259419e+01   6.37230446742356e+00 6.37230446742356e+00  8.68402730285193e+00 8.68402730285193e+00  1.01641719962287e-02 1.02855589521457e-02  1.24991534812329e-02 1.27487522290223e-02  3.09424346446665e-06 3.07556855221285e-06  9.75503718309180e-06 9.69866513434275e-06
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2.74998049024512e+00 1.56423267032515e+01  -5.11432867449689e-01   3.54127013702781e-14 3.54127013702781e-14  -3.92133316469084e-14 -3.92133316469084e-14  1.60734494638312e-11 1.44497934089036e-11  -1.77868339439312e-11 -1.60177537328291e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.77449024512256e+00 1.60304533107821e+01  -4.99050141956699e-01   2.02504128723983e-14 2.02504128723983e-14  -2.24237706509071e-14 -2.24237706509071e-14  1.09421995224354e-11 9.80877412425234e-12  -1.21086109414023e-11 -1.08731365697955e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77939219609805e+00 1.61092267209859e+01  -4.96609808648306e-01   1.80818651920855e-14 1.80818651920855e-14  -2.00224861794245e-14 -2.00224861794245e-14  1.01229272777570e-11 9.06909488653278e-12  -1.12020069831333e-11 -1.00531944208803e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.78429414707354e+00 1.61883872225611e+01  -4.94181408586469e-01   1.61374692054745e-14 1.61374692054745e-14  -1.78694101351711e-14 -1.78694101351711e-14  9.36218125240030e-12 8.38265004010114e-12  -1.03601678888359e-11 -9.29226309822649e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.78919609804902e+00 1.62679367176689e+01  -4.91764883169040e-01   1.43953405178003e-14 1.43953405178003e-14  -1.59403094238921e-14 -1.59403094238921e-14  8.65622703949464e-12 7.74601238199904e-12  -9.57896118489905e-12 -8.58654351955437e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79409804902451e+00 1.63478771178178e+01  -4.89360174580803e-01   1.28274187937301e-14 1.28274187937301e-14  -1.42041121788080e-14 -1.42041121788080e-14  7.99771313367057e-12 7.15250452797434e-12  -8.85025172329398e-12 -7.92863373804575e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79900000000000e+00 1.64282103439092e+01  -4.86967224773028e-01   1.15140435988058e-14 1.15140435988058e-14  -1.27497803744543e-14 -1.27497803744543e-14  7.43061023057345e-12 6.64163595621644e-12  -8.22269739211299e-12 -7.36233047788139e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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density.PCC>