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

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

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

 <<< Atom >>>
 AtomSpecies                 30
 max.ocupied.N               4
 total.electron              30.0000
 valence.electron            18.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.800
 grid.xmax                    3.000
 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       0.70000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  4
 <pseudo.NandL
  0    3   1   1.0000
  1    3   2   1.5000
  2    4   0   2.0000
  3    4   3   1.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              4
 local.cutoff                1.30000
 local.origin.ratio          3.40000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.50000
 log.deri.num                50
 <log.deri.R
  0   3.0000  3.0000
  1   2.4000  2.4000
  2   2.4000  2.4000
  3   2.4000  2.4000
 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            4.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           8.00000
 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      -349.2446094525122     -349.2446094525122
 n=  2  l=  0       -42.4726681395568      -42.4726681395568
 n=  2  l=  1       -36.5746677219582      -37.4500299439911
 n=  3  l=  0        -4.7224079404720       -4.7224079404720
 n=  3  l=  1        -3.0335564367809       -3.1470187993435
 n=  3  l=  2        -0.3689666386896       -0.3820189456811
 n=  4  l=  0        -0.2297636492835       -0.2297636492835


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

 Eeigen =    -1037.7096449917240
 Ekin   =     1826.3229537939656
 EHart  =      780.3836725185097
 Exc    =      -68.9433766393082
 Eec    =    -4333.4966472272108
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1795.7333975540437


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1940.6783934176 1940.6783934176
<VPS> L=0, dif of log deris for semi local    =  533.0233694903  533.0233694903
<VPS> L=1, dif of log deris for all electrons =  508.5332273837 11863.2486524433
<VPS> L=1, dif of log deris for semi local    =   51.1927225467 2341.7008134343
<VPS> L=2, dif of log deris for all electrons = 2536.1772521573 2527.1337156276
<VPS> L=2, dif of log deris for semi local    =    0.6037118961    1.4182751675
<VPS> L=3, dif of log deris for all electrons =    0.0090684867    0.0091725940
<VPS> L=3, dif of log deris for semi local    =    0.0089244148    0.0089406289

<project.energies
 8
 0    3.05401867309986e+00   3.05401867309986e+00
 0    4.35334358746012e+00   4.35334358746012e+00
 1    2.14166240781191e-01   2.15134049600897e-01
 1    7.44091768250591e-01   7.88272243563056e-01
 2    6.80752107269267e-01   6.82450085451188e-01
 2    6.55147901389630e+00   6.47412968308573e+00
 3    3.89166726317269e-01   3.89391023846800e-01
 3    4.53841459803852e-01   4.54040214428429e-01
project.energies>

<Pseudo.Potentials
-7.80000000000000e+00 4.09734978979787e-04  -4.70707296487822e+01   3.95519235979397e+00 3.95519235979397e+00  7.23718385489202e+00 7.23718385489202e+00  2.81717073999770e-02 2.70254690832184e-02  8.21387098276016e-03 4.93724991498609e-03  3.48523137227971e-06 3.26218091464467e-06  -2.65252259075702e-06 -2.83848413147889e-06  2.71821943411524e-10 2.68765423237184e-10  -5.26872333445164e-10 -5.22066388236313e-10
-7.79459779889945e+00 4.11954439322034e-04  -4.70707296487822e+01   3.95519245648017e+00 3.95519245648017e+00  7.23718429103148e+00 7.23718429103148e+00  2.83243107149368e-02 2.71718635249852e-02  8.25837031590657e-03 4.96400029449598e-03  3.52309308965212e-06 3.29761965879900e-06  -2.68133561321650e-06 -2.86931756319941e-06  2.76263611550895e-10 2.73157152311324e-10  -5.35481506487411e-10 -5.30597042268052e-10
-7.78919559779890e+00 4.14185922079899e-04  -4.70707296487822e+01   3.95519255421622e+00 3.95519255421622e+00  7.23718473190670e+00 7.23718473190670e+00  2.84777406914999e-02 2.73190509975244e-02  8.30311079644892e-03 4.99089567706711e-03  3.56136613561717e-06 3.33344341126226e-06  -2.71046160304731e-06 -2.90048591678596e-06  2.80777863292193e-10 2.77620649059739e-10  -5.44231363477768e-10 -5.39267097452654e-10
-7.78379339669835e+00 4.16429492376636e-04  -4.70707296487822e+01   3.95519265301355e+00 3.95519265301355e+00  7.23718517756908e+00 7.23718517756908e+00  2.86320018081473e-02 2.74670357971696e-02  8.34809373231373e-03 5.01793684980566e-03  3.60005497924808e-06 3.36965635520029e-06  -2.73990395939792e-06 -2.93199283002736e-06  2.85365884896263e-10 2.82157086412435e-10  -5.53124203583960e-10 -5.48078832001514e-10
-7.77839119559780e+00 4.18685215688258e-04  -4.70707296487822e+01   3.95519275288365e+00 3.95519275288365e+00  7.23718562807057e+00 7.23718562807057e+00  2.87870985676290e-02 2.76158222435371e-02  8.39332043853948e-03 5.04512460410844e-03  3.63916413818338e-06 3.40626271923860e-06  -2.76966611832836e-06 -2.96384198021960e-06  2.90028882031952e-10 2.86767656489438e-10  -5.62162363587337e-10 -5.57034561397059e-10
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-7.76758679339670e+00 4.23233385035495e-04  -4.70707296487822e+01   3.95519295588889e+00 3.95519295588889e+00  7.23718654380155e+00 7.23718654380155e+00  2.90998171482311e-02 2.79158174720767e-02  8.48451045802357e-03 5.09994304458852e-03  3.71866171852142e-06 3.48067285238755e-06  -2.83016377513515e-06 -3.02858190075467e-06  2.99584724373870e-10 2.96216060987083e-10  -5.80684181890326e-10 -5.75387456393052e-10
-7.76218459229615e+00 4.25525963804191e-04  -4.70707296487822e+01   3.95519305904769e+00 3.95519305904769e+00  7.23718700913777e+00 7.23718700913777e+00  2.92574480973847e-02 2.80670350110352e-02  8.53047643727159e-03 5.12757533522593e-03  3.75905942280825e-06 3.51848531052288e-06  -2.86090633331729e-06 -3.06148022710913e-06  3.04480080730730e-10 3.01056378339658e-10  -5.90172707194269e-10 -5.84789444637996e-10
-7.75678239119560e+00 4.27830961057809e-04  -4.70707296487822e+01   3.95519316332661e+00 3.95519316332661e+00  7.23718747952662e+00 7.23718747952662e+00  2.94159329457060e-02 2.82190717105450e-02  8.57669151893942e-03 5.15535741639587e-03  3.79989600925263e-06 3.55670856782345e-06  -2.89198281551404e-06 -3.09473590331900e-06  3.09455435598194e-10 3.05975794950530e-10  -5.99816287717378e-10 -5.94345074319989e-10
-7.75138019009505e+00 4.30148444065038e-04  -4.70707296487822e+01   3.95519326873780e+00 3.95519326873780e+00  7.23718795502292e+00 7.23718795502292e+00  2.95752763192786e-02 2.83719320085442e-02  8.62315705421543e-03 5.18329010130576e-03  3.84117624635479e-06 3.59534708773511e-06  -2.92339684844115e-06 -3.12835281074420e-06  3.14512096422373e-10 3.10975603573886e-10  -6.09617457489181e-10 -6.04056856373012e-10
-7.74597798899450e+00 4.32478480458950e-04  -4.70707296487822e+01   3.95519337529355e+00 3.95519337529355e+00  7.23718843568211e+00 7.23718843568211e+00  2.97354828692559e-02 2.85256203670217e-02  8.66987440163703e-03 5.21137420759773e-03  3.88290495443558e-06 3.63440538221080e-06  -2.95515209819602e-06 -3.16233487289620e-06  3.19651392091255e-10 3.16057118164996e-10  -6.19578792094161e-10 -6.13927342907551e-10
-7.74057578789395e+00 4.34821138238971e-04  -4.70707296487822e+01   3.95519348300627e+00 3.95519348300627e+00  7.23718892156020e+00 7.23718892156020e+00  2.98965572719965e-02 2.86801412721477e-02  8.71684492713130e-03 5.23961055737325e-03  3.92508700619958e-06 3.67388801223753e-06  -2.98725227068538e-06 -3.19668605589589e-06  3.24874673138353e-10 3.21221674081560e-10  -6.29702909066373e-10 -6.23959127601597e-10
-7.73517358679340e+00 4.37176485772869e-04  -4.70707296487822e+01   3.95519359188853e+00 3.95519359188853e+00  7.23718941271383e+00 7.23718941271383e+00  3.00585042292015e-02 2.88354992344051e-02  8.76407000405579e-03 5.26799997721753e-03  3.96772732730487e-06 3.71379958837002e-06  -3.01970111205723e-06 -3.23141036893598e-06  3.30183312262981e-10 3.26470628598127e-10  -6.39992468897650e-10 -6.34154846699650e-10
-7.72977138569285e+00 4.39544591798749e-04  -4.70707296487822e+01   3.95519370195302e+00 3.95519370195302e+00  7.23718990920025e+00 7.23718990920025e+00  3.02213284680514e-02 2.89916987887208e-02  8.81155101323827e-03 5.29654329822445e-03  4.01083089693836e-06 3.75414477126892e-06  -3.05250240913784e-06 -3.26651186474888e-06  3.35578704506637e-10 3.31805361080547e-10  -6.50450175379395e-10 -6.44517179351483e-10
-7.72436918459230e+00 4.41925525427055e-04  -4.70707296487822e+01   3.95519381321256e+00 3.95519381321256e+00  7.23719041107734e+00 7.23719041107734e+00  3.03850347413449e-02 2.91487444945989e-02  8.85928934301886e-03 5.32524135602148e-03  4.05440274839814e-06 3.79492827224639e-06  -3.08565998987304e-06 -3.30199464007909e-06  3.41062267824748e-10 3.37227273551244e-10  -6.61078776710520e-10 -6.55048848709905e-10
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-7.71356478239120e+00 4.46726153806552e-04  -4.70707296487822e+01   3.95519403936883e+00 3.95519403936883e+00  7.23719143123812e+00 7.23719143123812e+00  3.07151125313805e-02 2.94653927227438e-02  8.95554355554061e-03 5.38310504731387e-03  4.14297170407957e-06 3.87782933025025e-06  -3.15305952237221e-06 -3.37412063920352e-06  3.52299695439206e-10 3.48338361178496e-10  -6.82859881396273e-10 -6.76631312791462e-10
-7.70816258129065e+00 4.49145988658550e-04  -4.70707296487822e+01   3.95519415429192e+00 3.95519415429192e+00  7.23719194964070e+00 7.23719194964070e+00  3.08814936830634e-02 2.96250044881070e-02  9.00406225289281e-03 5.41227237495832e-03  4.18797915077883e-06 3.91995656814245e-06  -3.18730933966756e-06 -3.41077228087470e-06  3.58056512947830e-10 3.54030456364073e-10  -6.94018108479851e-10 -6.87687779081117e-10
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-7.69735817908954e+00 4.54025052789566e-04  -4.70707296487822e+01   3.95519438789497e+00 3.95519438789497e+00  7.23719300339239e+00 7.23719300339239e+00  3.12169647832379e-02 2.99468266173130e-02  9.10188992383106e-03 5.47108226433912e-03  4.27946626095531e-06 4.00558905970156e-06  -3.25692906149831e-06 -3.48527423705412e-06  3.69853920424764e-10 3.65695229533846e-10  -7.16884574217727e-10 -7.10345708628983e-10
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-7.68655377688844e+00 4.58957118099253e-04  -4.70707296487822e+01   3.95519462659819e+00 3.95519462659819e+00  7.23719408014989e+00 7.23719408014989e+00  3.15560802981989e-02 3.02721449009240e-02  9.20078084541642e-03 5.53053154712777e-03  4.37295203486348e-06 4.09309232944051e-06  -3.32806938839352e-06 -3.56140348616972e-06  3.82040068227984e-10 3.77744373552365e-10  -7.40504500777088e-10 -7.33750229580888e-10
-7.68115157578789e+00 4.61443205874696e-04  -4.70707296487822e+01   3.95519474789705e+00 3.95519474789705e+00  7.23719462731227e+00 7.23719462731227e+00  3.17270170681407e-02 3.04361269550152e-02  9.25062863534767e-03 5.56049813420290e-03  4.42045803010656e-06 4.13755824494253e-06  -3.36422012832744e-06 -3.60008942202136e-06  3.88282907006663e-10 3.83917027084659e-10  -7.52604739667420e-10 -7.45740119213818e-10
-7.67574937468734e+00 4.63942760338385e-04  -4.70707296487822e+01   3.95519487051288e+00 3.95519487051288e+00  7.23719518041519e+00 7.23719518041519e+00  3.18988798236968e-02 3.06009973244080e-02  9.30074658584652e-03 5.59062718691084e-03  4.46848014106549e-06 4.18250725250578e-06  -3.40076352907998e-06 -3.63919556922288e-06  3.94627767757685e-10 3.90190555873977e-10  -7.64902718260157e-10 -7.57925945767320e-10
-7.67034717358679e+00 4.66455854436934e-04  -4.70707296487822e+01   3.95519499445995e+00 3.95519499445995e+00  7.23719573952310e+00 7.23719573952310e+00  3.20716735816134e-02 3.07667608218299e-02  9.35113616267673e-03 5.62091958761803e-03  4.51702397558399e-06 4.22794460125334e-06  -3.43770385515768e-06 -3.67872649179640e-06  4.01076318114200e-10 3.96566608816822e-10  -7.77401668628172e-10 -7.70310911861972e-10
-7.66494497248624e+00 4.68982561512101e-04  -4.70707296487822e+01   3.95519511975273e+00 3.95519511975273e+00  7.23719630470117e+00 7.23719630470117e+00  3.22454033858250e-02 3.09334222860926e-02  9.40179883958016e-03 5.65137622350801e-03  4.56609520245137e-06 4.27387559735738e-06  -3.47504541737172e-06 -3.71868680332735e-06  4.07630252733658e-10 4.03046861530586e-10  -7.90104875216751e-10 -7.82898272013953e-10
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2.98819559779890e+00 1.98498330754160e+01  -9.06808633036898e-01   1.62688335001809e-10 1.62688335001809e-10  -1.65631961654005e-10 -1.65631961654005e-10  3.42912193297398e-25 1.46357233228833e-25  -6.99648111902938e-25 -3.10348294185326e-25  7.36558811990990e-13 5.61181858752056e-13  -1.65649228988905e-12 -1.27988740187834e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99359779889945e+00 1.99573560343315e+01  -9.01923078954763e-01   1.49687932765201e-10 1.49687932765201e-10  -1.52396359983256e-10 -1.52396359983256e-10  2.62677041324384e-25 1.11601964388440e-25  -5.35943444891597e-25 -2.36650334641526e-25  6.64986556768583e-13 5.05852695201461e-13  -1.49553031669939e-12 -1.15369916707750e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -8.97063845833717e-01   1.38474818886092e-10 1.38474818886092e-10  -1.40980381329005e-10 -1.40980381329005e-10  2.03786809769222e-25 8.61939379999518e-26  -4.15789029808529e-25 -1.82773032966381e-25  6.04736303536992e-13 4.59333871804536e-13  -1.36003085384217e-12 -1.04760448891261e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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2.75590095047524e+00 1.57352111644697e+01  1.49127416871287e-16
2.76130315157579e+00 1.58204459600036e+01  1.31456408253865e-16
2.76670535267634e+00 1.59061424570230e+01  1.15808192028971e-16
2.77210755377689e+00 1.59923031564814e+01  1.01959539629406e-16
2.77750975487744e+00 1.60789305728796e+01  8.97112630589957e-17
2.78291195597799e+00 1.61660272343389e+01  7.88849860145057e-17
2.78831415707854e+00 1.62535956826751e+01  6.93217454936959e-17
2.79371635817909e+00 1.63416384734723e+01  6.08793600174383e-17
2.79911855927964e+00 1.64301581761579e+01  5.34312853366433e-17
2.80452076038019e+00 1.65191573740776e+01  4.68644750896867e-17
2.80992296148074e+00 1.66086386645702e+01  4.10784465656933e-17
2.81532516258129e+00 1.66986046590443e+01  3.59835463248913e-17
2.82072736368184e+00 1.67890579830536e+01  3.15001892551991e-17
2.82612956478239e+00 1.68800012763742e+01  2.75574562891502e-17
2.83153176588294e+00 1.69714371930813e+01  2.40924760835359e-17
2.83693396698349e+00 1.70633684016268e+01  2.10492943378285e-17
2.84233616808404e+00 1.71557975849170e+01  1.83783725674276e-17
2.84773836918459e+00 1.72487274403913e+01  1.60356789213557e-17
2.85314057028514e+00 1.73421606801003e+01  1.39822828770038e-17
2.85854277138569e+00 1.74361000307854e+01  1.21836261775206e-17
2.86394497248624e+00 1.75305482339584e+01  1.06091959133630e-17
2.86934717358679e+00 1.76255080459813e+01  9.23194151660327e-18
2.87474937468734e+00 1.77209822381467e+01  8.02801174222566e-18
2.88015157578789e+00 1.78169735967589e+01  6.97628976220336e-18
2.88555377688844e+00 1.79134849232152e+01  6.05818210375882e-18
2.89095597798900e+00 1.80105190340873e+01  5.25724896264946e-18
2.89635817908955e+00 1.81080787612040e+01  4.55903528088977e-18
2.90176038019010e+00 1.82061669517335e+01  3.95077761051627e-18
2.90716258129065e+00 1.83047864682666e+01  3.42126927878163e-18
2.91256478239120e+00 1.84039401889003e+01  2.96062861519641e-18
2.91796698349175e+00 1.85036310073216e+01  2.56019161719569e-18
2.92336918459230e+00 1.86038618328923e+01  2.21232922290473e-18
2.92877138569285e+00 1.87046355907334e+01  1.91036210377690e-18
2.93417358679340e+00 1.88059552218110e+01  1.64841702222843e-18
2.93957578789395e+00 1.89078236830217e+01  1.42135937878840e-18
2.94497798899450e+00 1.90102439472792e+01  1.22468062506155e-18
2.95038019009505e+00 1.91132190036009e+01  1.05444501676449e-18
2.95578239119560e+00 1.92167518571952e+01  9.07201628626529e-19
2.96118459229615e+00 1.93208455295491e+01  7.79942441921476e-19
2.96658679339670e+00 1.94255030585164e+01  6.70033790091640e-19
2.97198899449725e+00 1.95307274984066e+01  5.75183463857296e-19
2.97739119559780e+00 1.96365219200737e+01  4.93387449985523e-19
2.98279339669835e+00 1.97428894110059e+01  4.22904470300930e-19
2.98819559779890e+00 1.98498330754160e+01  3.62228599431826e-19
2.99359779889945e+00 1.99573560343315e+01  3.09779255095307e-19
2.99900000000000e+00 2.00654614256862e+01  2.67563128579787e-19
density.PCC>