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

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

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

 <<< 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      -342.3406406156627     -342.3406406156627
 n=  2  l=  0       -42.2996226774302      -42.2996226774302
 n=  2  l=  1       -36.2889186419914      -37.1161080629918
 n=  3  l=  0        -4.6361115515812       -4.6361115515812
 n=  3  l=  1        -2.9477946134306       -3.0557991824797
 n=  3  l=  2        -0.3872252955391       -0.4009176674615
 n=  4  l=  0        -0.2291912562265       -0.2291912562265


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

 Eeigen =    -1021.1777085194844
 Ekin   =     1796.0042797557776
 EHart  =      778.6177636948997
 Exc    =      -57.9357651368937
 Eec    =    -4301.5411221274717
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1784.8548438136881


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  832.5094834538  832.5094834538
<VPS> L=0, dif of log deris for semi local    =  654.4607961617  654.4607961617
<VPS> L=1, dif of log deris for all electrons = 17561.2825819746 19253.5077132046
<VPS> L=1, dif of log deris for semi local    =   14.0239233127    5.1055103911
<VPS> L=2, dif of log deris for all electrons = 17509.9909283911 17653.1251157841
<VPS> L=2, dif of log deris for semi local    =    5.0679641087   12.4216027513
<VPS> L=3, dif of log deris for all electrons =    0.0086093589    0.0087085529
<VPS> L=3, dif of log deris for semi local    =    0.0084738488    0.0084890588

<project.energies
 8
 0    3.23429330200690e+00   3.23429330200690e+00
 0    4.50728891133981e+00   4.50728891133981e+00
 1    2.14135316485053e-01   2.14804251093573e-01
 1    7.32759419973491e-01   7.72059475481563e-01
 2    6.89221965557719e-01   6.91596878697996e-01
 2    6.12718723072179e+00   5.66629001220641e+00
 3    3.89155559711439e-01   3.89379221859793e-01
 3    4.53735160329744e-01   4.53935158194358e-01
project.energies>

<Pseudo.Potentials
-7.80000000000000e+00 4.09734978979787e-04  -4.70707296487822e+01   3.86126475383064e+00 3.86126475383064e+00  7.39660810312317e+00 7.39660810312317e+00  3.03384364047648e-02 2.93700997106636e-02  1.45493226358148e-02 1.14614182964054e-02  4.12427497488818e-06 3.89442221629810e-06  -2.05602911217095e-06 -2.37217244048837e-06  6.14186638465465e-10 6.11103914344148e-10  -1.00609113296054e-09 -1.00338913292498e-09
-7.79459779889945e+00 4.11954439322034e-04  -4.70707296487822e+01   3.86126476530608e+00 3.86126476530608e+00  7.39660814243111e+00 7.39660814243111e+00  3.05027742410580e-02 2.95291922484062e-02  1.46281340855324e-02 1.15235031401306e-02  4.16907698929936e-06 3.93672734722437e-06  -2.07836354791517e-06 -2.39794115521625e-06  6.24221642977460e-10 6.21088551364043e-10  -1.02252932639597e-09 -1.01978317956893e-09
-7.78919559779890e+00 4.14185922079899e-04  -4.70707296487822e+01   3.86126477709559e+00 3.86126477709559e+00  7.39660818308441e+00 7.39660818308441e+00  3.06680022709830e-02 2.96891465672405e-02  1.47073724642983e-02 1.15859243081342e-02  4.21436569310037e-06 3.97949204404113e-06  -2.10094059345306e-06 -2.42398978739959e-06  6.34420607653422e-10 6.31236325613099e-10  -1.03923609956206e-09 -1.03644508465773e-09
-7.78379339669835e+00 4.16429492376636e-04  -4.70707296487822e+01   3.86126478920360e+00 3.86126478920360e+00  7.39660822510269e+00 7.39660822510269e+00  3.08341253166995e-02 2.98499673354278e-02  1.47870400852285e-02 1.16486836227469e-02  4.26014637338284e-06 4.02272129920071e-06  -2.12376288397613e-06 -2.45032137753932e-06  6.44786211437607e-10 6.41549902590065e-10  -1.05621584074215e-09 -1.05337922469050e-09
-7.77839119559780e+00 4.18685215688258e-04  -4.70707296487822e+01   3.86126480163461e+00 3.86126480163461e+00  7.39660826850575e+00 7.39660826850575e+00  3.10011482264912e-02 3.00116592465192e-02  1.48671392739793e-02 1.17117829161805e-02  4.30642437467711e-06 4.06642015939365e-06  -2.14683308329476e-06 -2.47693899915901e-06  6.55321177084375e-10 6.52031991383931e-10  -1.07347300998207e-09 -1.07059004773610e-09
-7.77298899449725e+00 4.20953157845452e-04  -4.70707296487822e+01   3.86126481439317e+00 3.86126481439317e+00  7.39660831331367e+00 7.39660831331367e+00  3.11690758749068e-02 3.01742270194934e-02  1.49476723688150e-02 1.17752240305821e-02  4.35320509957648e-06 4.11059372613807e-06  -2.17015388414868e-06 -2.50384575916333e-06  6.66028271781023e-10 6.62685345293622e-10  -1.09101214011023e-09 -1.08808207445054e-09
-7.76758679339670e+00 4.23233385035495e-04  -4.70707296487822e+01   3.86126482748388e+00 3.86126482748388e+00  7.39660835954677e+00 7.39660835954677e+00  3.13379131629027e-02 3.03376753988940e-02  1.50286417206765e-02 1.18390088180885e-02  4.40049400936819e-06 4.15524715637547e-06  -2.19372800852101e-06 -2.53104479820049e-06  6.76910308004139e-10 6.73512762680084e-10  -1.10883783814035e-09 -1.10585989947601e-09
-7.76218459229615e+00 4.25525963804191e-04  -4.70707296487822e+01   3.86126484091012e+00 3.86126484091012e+00  7.39660840721948e+00 7.39660840721948e+00  3.15076650179508e-02 3.05020091549316e-02  1.51100496931461e-02 1.19031391407755e-02  4.44829662464338e-06 4.20038566304508e-06  -2.21755820799174e-06 -2.55853929105946e-06  6.87970144083637e-10 6.84517087527418e-10  -1.12695478619930e-09 -1.12392819236605e-09
-7.75678239119560e+00 4.27830961057809e-04  -4.70707296487822e+01   3.86126485470090e+00 3.86126485470090e+00  7.39660845647038e+00 7.39660845647038e+00  3.16783363949318e-02 3.06672330844005e-02  1.51918986647320e-02 1.19676168729295e-02  4.49661852652860e-06 4.24601451628538e-06  -2.24164726329443e-06 -2.58633244638422e-06  6.99210685319582e-10 6.95701210555001e-10  -1.14536774327145e-09 -1.14229169932679e-09
-7.75138019009505e+00 4.30148444065038e-04  -4.70707296487822e+01   3.86126486864970e+00 3.86126486864970e+00  7.39660850629610e+00 7.39660850629610e+00  3.18499322689531e-02 3.08333520032196e-02  1.52741910072842e-02 1.20324438794390e-02  4.54546535158229e-06 4.29213903823332e-06  -2.26599799213661e-06 -2.61442751348514e-06  7.10634882927103e-10 7.07068068158778e-10  -1.16408154430703e-09 -1.16095524231262e-09
-7.74597798899450e+00 4.32478480458950e-04  -4.70707296487822e+01   3.86126488274602e+00 3.86126488274602e+00  7.39660855664369e+00 7.39660855664369e+00  3.20224576475210e-02 3.10003707590472e-02  1.53569291216081e-02 1.20976220514090e-02  4.59484280183527e-06 4.33876461312774e-06  -2.29061323730812e-06 -2.64282777222406e-06  7.22245737643981e-10 7.18620646015224e-10  -1.18310110477711e-09 -1.17992372359341e-09
-7.74057578789395e+00 4.34821138238971e-04  -4.70707296487822e+01   3.86126489699146e+00 3.86126489699146e+00  7.39660860751874e+00 7.39660860751874e+00  3.21959175656041e-02 3.11682942261500e-02  1.54401154225128e-02 1.21631532911872e-02  4.64475664152480e-06 4.38589668396469e-06  -2.31549587213375e-06 -2.67153653779445e-06  7.34046299132180e-10 7.30361978479830e-10  -1.20243142025609e-09 -1.19920212532788e-09
-7.73517358679340e+00 4.37176485772869e-04  -4.70707296487822e+01   3.86126491138761e+00 3.86126491138761e+00  7.39660865892685e+00 7.39660865892685e+00  3.23703170854444e-02 3.13371273051984e-02  1.55237523378900e-02 1.22290395114285e-02  4.69521269750628e-06 4.43354075286876e-06  -2.34064880114890e-06 -2.70055716140066e-06  7.46039667080402e-10 7.42295149683764e-10  -1.22207756826543e-09 -1.21879551140179e-09
-7.72977138569285e+00 4.39544591798749e-04  -4.70707296487822e+01   3.86126492593608e+00 3.86126492593608e+00  7.39660871087371e+00 7.39660871087371e+00  3.25456612967054e-02 3.15068749234087e-02  1.56078423087853e-02 1.22952826351507e-02  4.74621685993363e-06 4.48170238173547e-06  -2.36607496043836e-06 -2.72989303064898e-06  7.58228991601799e-10 7.54423293929562e-10  -1.24204470892509e-09 -1.23870902807758e-09
-7.72436918459230e+00 4.41925525427055e-04  -4.70707296487822e+01   3.86126494063850e+00 3.86126494063850e+00  7.39660876336506e+00 7.39660876336506e+00  3.27219553166206e-02 3.16775420346873e-02  1.56923877894693e-02 1.23618845957906e-02  4.79777508294689e-06 4.53038719288075e-06  -2.39177731797902e-06 -2.75954756994287e-06  7.70617474523308e-10 7.66749596973989e-10  -1.26233808706552e-09 -1.25894790610069e-09
-7.71896698349175e+00 4.44319356142592e-04  -4.70707296487822e+01   3.86126495549653e+00 3.86126495549653e+00  7.39660881640672e+00 7.39660881640672e+00  3.28992042901428e-02 3.18491336197754e-02  1.57773912475096e-02 1.24288473372608e-02  4.84989338536729e-06 4.57960086969706e-06  -2.41775887398637e-06 -2.78952424088294e-06  7.83208369718287e-10 7.79277296359001e-10  -1.28296303277255e-09 -1.27951746124300e-09
-7.71356478239120e+00 4.46726153806552e-04  -4.70707296487822e+01   3.86126497051184e+00 3.86126497051184e+00  7.39660887000454e+00 7.39660887000454e+00  3.30774133900942e-02 3.20216546863940e-02  1.58628551638423e-02 1.24961728140061e-02  4.90257785139994e-06 4.62934915731705e-06  -2.44402266126453e-06 -2.81982654267073e-06  7.96004984517241e-10 7.92009682815444e-10  -1.30392496369822e-09 -1.30042309660747e-09
-7.70816258129065e+00 4.49145988658550e-04  -4.70707296487822e+01   3.86126498568610e+00 3.86126498568610e+00  7.39660892416447e+00 7.39660892416447e+00  3.32565878173172e-02 3.21951102693902e-02  1.59487820328450e-02 1.25638629910607e-02  4.95583463134413e-06 4.67963786328430e-06  -2.47057174556028e-06 -2.85045801251722e-06  8.09010679971711e-10 8.04950100525518e-10  -1.32522938549302e-09 -1.32167030305917e-09
-7.70276038019010e+00 4.51578931318679e-04  -4.70707296487822e+01   3.86126500102102e+00 3.86126500102102e+00  7.39660897889249e+00 7.39660897889249e+00  3.34367328008269e-02 3.23695054308843e-02  1.60351743624095e-02 1.26319198441057e-02  5.00966994231138e-06 4.73047285823122e-06  -2.49740922592082e-06 -2.88142222605567e-06  8.22228872392059e-10 8.18101948652966e-10  -1.34688189432492e-09 -1.34326466173760e-09
-7.69735817908954e+00 4.54025052789566e-04  -4.70707296487822e+01   3.86126501651834e+00 3.86126501651834e+00  7.39660903419467e+00 7.39660903419467e+00  3.36178535979627e-02 3.25448452604173e-02  1.61220346740147e-02 1.27003453595268e-02  5.06409006895119e-06 4.78186007656451e-06  -2.52453823505542e-06 -2.91272279775889e-06  8.35663033538584e-10 8.31468681533109e-10  -1.36888817719233e-09 -1.36521184436876e-09
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-7.68655377688844e+00 4.58957118099253e-04  -4.70707296487822e+01   3.86126504800709e+00 3.86126504800709e+00  7.39660914654607e+00 7.39660914654607e+00  3.39830438050166e-02 3.28983794197603e-02  1.62971693976427e-02 1.28383103769117e-02  5.17471024994664e-06 4.88631524405258e-06  -2.57968354099232e-06 -2.97634767028482e-06  8.63193434769159e-10 8.58860903176715e-10  -1.41398528105101e-09 -1.41018783516028e-09
-7.68115157578789e+00 4.61443205874696e-04  -4.70707296487822e+01   3.86126506400208e+00 3.86126506400208e+00  7.39660920360773e+00 7.39660920360773e+00  3.41671238726229e-02 3.30765840670971e-02  1.63854489212253e-02 1.29078539056933e-02  5.23092321793460e-06 4.93939538716502e-06  -2.60770627483416e-06 -3.00867939807093e-06  8.77296906129948e-10 8.72893586922786e-10  -1.43708794740164e-09 -1.43322845686941e-09
-7.67574937468734e+00 4.63942760338385e-04  -4.70707296487822e+01   3.86126508016653e+00 3.86126508016653e+00  7.39660926126846e+00 7.39660926126846e+00  3.43522010695430e-02 3.32557540178279e-02  1.64742066501177e-02 1.29777741506048e-02  5.28774683036725e-06 4.99305214300279e-06  -2.63603341228048e-06 -3.04136233881539e-06  8.91630810613296e-10 8.87155547220440e-10  -1.46056808152526e-09 -1.45664553263952e-09
-7.67034717358679e+00 4.66455854436934e-04  -4.70707296487822e+01   3.86126509650226e+00 3.86126509650226e+00  7.39660931953463e+00 7.39660931953463e+00  3.45382807970586e-02 3.34358945008417e-02  1.65634451748483e-02 1.30480731524314e-02  5.34518772075037e-06 5.04729177538778e-06  -2.66466825991531e-06 -3.07440030760937e-06  9.06198913491067e-10 9.01650530443466e-10  -1.48443185121042e-09 -1.48044521369567e-09
-7.66494497248624e+00 4.68982561512101e-04  -4.70707296487822e+01   3.86126511301111e+00 3.86126511301111e+00  7.39660937841270e+00 7.39660937841270e+00  3.47253684857094e-02 3.36170107733522e-02  1.66531670999810e-02 1.31187529630159e-02  5.40325259465121e-06 5.10212061618761e-06  -2.69361416023902e-06 -3.10779716098451e-06  9.21005041015744e-10 9.16382343640238e-10  -1.50868552413568e-09 -1.50463375088469e-09
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2.98279339669835e+00 1.97428894110059e+01  -9.11720651801768e-01   2.12337796761818e-10 2.12337796761818e-10  -2.16013273733993e-10 -2.16013273733993e-10  8.94994243932113e-25 3.94588741363170e-25  -1.78649048135046e-24 -8.16800313395503e-25  6.26586889971756e-13 4.73935010125684e-13  -1.44061767480351e-12 -1.10170231826774e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.98819559779890e+00 1.98498330754160e+01  -9.06808633036898e-01   1.95548312054800e-10 1.95548312054800e-10  -1.98933204155111e-10 -1.98933204155111e-10  6.89717343233910e-25 3.02759150196331e-25  -1.37673933165108e-24 -6.26712844166583e-25  5.64992574220394e-13 4.26664376993310e-13  -1.29900419588150e-12 -9.91818576594105e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99359779889945e+00 1.99573560343315e+01  -9.01923078954763e-01   1.79939057886993e-10 1.79939057886993e-10  -1.83053788808848e-10 -1.83053788808848e-10  5.30195833381233e-25 2.31711025761432e-25  -1.05831997159775e-24 -4.79643019939375e-25  5.08973835271781e-13 3.83740932113117e-13  -1.17020957758888e-12 -8.92040064381592e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -8.97063845833717e-01   1.66473914927603e-10 1.66473914927603e-10  -1.69355593896484e-10 -1.69355593896484e-10  4.12751231485061e-25 1.79603977599503e-25  -8.23889876892602e-25 -3.71781255796435e-25  4.61896283823052e-13 3.47714553130937e-13  -1.06197192198174e-12 -8.08294233490281e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.81532516258129e+00 1.66986046590443e+01  5.08666510109284e-17
2.82072736368184e+00 1.67890579830536e+01  4.45359769131866e-17
2.82612956478239e+00 1.68800012763742e+01  3.89679669071531e-17
2.83153176588294e+00 1.69714371930813e+01  3.40739890098249e-17
2.83693396698349e+00 1.70633684016268e+01  2.97751593471908e-17
2.84233616808404e+00 1.71557975849170e+01  2.60016356113228e-17
2.84773836918459e+00 1.72487274403913e+01  2.26913354750557e-17
2.85314057028514e+00 1.73421606801003e+01  1.97893655506188e-17
2.85854277138569e+00 1.74361000307854e+01  1.72469938169605e-17
2.86394497248624e+00 1.75305482339584e+01  1.50211891821064e-17
2.86934717358679e+00 1.76255080459813e+01  1.30737998380081e-17
2.87474937468734e+00 1.77209822381467e+01  1.13711829230901e-17
2.88015157578789e+00 1.78169735967589e+01  9.88354933562420e-18
2.88555377688844e+00 1.79134849232152e+01  8.58466661700191e-18
2.89095597798900e+00 1.80105190340873e+01  7.45133794872858e-18
2.89635817908955e+00 1.81080787612040e+01  6.46316438777512e-18
2.90176038019010e+00 1.82061669517335e+01  5.60213172187468e-18
2.90716258129065e+00 1.83047864682666e+01  4.85242069905569e-18
2.91256478239120e+00 1.84039401889003e+01  4.20008033497742e-18
2.91796698349175e+00 1.85036310073216e+01  3.63287684888532e-18
2.92336918459230e+00 1.86038618328923e+01  3.14003606686667e-18
2.92877138569285e+00 1.87046355907334e+01  2.71212349437760e-18
2.93417358679340e+00 1.88059552218110e+01  2.34084178288404e-18
2.93957578789395e+00 1.89078236830217e+01  2.01893578236794e-18
2.94497798899450e+00 1.90102439472792e+01  1.74003376177823e-18
2.95038019009505e+00 1.91132190036009e+01  1.49857244727891e-18
2.95578239119560e+00 1.92167518571952e+01  1.28967290752093e-18
2.96118459229615e+00 1.93208455295491e+01  1.10908153813090e-18
2.96658679339670e+00 1.94255030585164e+01  9.53073329388213e-19
2.97198899449725e+00 1.95307274984066e+01  8.18405537410010e-19
2.97739119559780e+00 1.96365219200737e+01  7.02242508311759e-19
2.98279339669835e+00 1.97428894110059e+01  6.02119811272972e-19
2.98819559779890e+00 1.98498330754160e+01  5.15905709990210e-19
2.99359779889945e+00 1.99573560343315e+01  4.41361664832710e-19
2.99900000000000e+00 2.00654614256862e+01  3.81310291354992e-19
density.PCC>