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

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

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

 <<< Atom >>>
 AtomSpecies                 37
 max.ocupied.N               5
 total.electron              37.0000
 valence.electron            9.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  0.0000  0.0000 
 5  1.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -8.000
 grid.xmax                    3.600
 grid.num                    11000
 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       0.60000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000100

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  5
 <pseudo.NandL
  0    4   0   1.3000
  1    4   1   1.5000
  2    4   2   1.5000
  3    4   3   1.3000
  4    5   0   2.0000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              5
 local.cutoff                1.30000
 local.origin.ratio          3.50000
 log.deri.RadF.calc          ON
 log.deri.MinE               -2.00000
 log.deri.MaxE               2.00000
 log.deri.num                50
 <log.deri.R
  0   3.0000  3.0000
  1   2.8000  2.8000
  2   2.8000  2.8000
  3   2.8000  2.8000
 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                   0.01000
 pcc.ratio.origin            2.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    3
 num.pao                     5
 radial.cutoff.pao           11.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               30.00000
 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      -551.0548167362811     -551.0548167362811
 n=  2  l=  0       -73.6132741216335      -73.6132741216335
 n=  2  l=  1       -64.6008277337135      -66.8292776735815
 n=  3  l=  0       -10.8880930243830      -10.8880930243830
 n=  3  l=  1        -8.1448722601451       -8.4811046798172
 n=  3  l=  2        -3.7760872538181       -3.8328754812653
 n=  4  l=  0        -1.1686537312506       -1.1686537312506
 n=  4  l=  1        -0.5790384051805       -0.6120676173351
 n=  5  l=  0        -0.0869486995957       -0.0869486995957


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

 Eeigen =    -1759.3230027114269
 Ekin   =     3065.3824781441244
 EHart  =     1254.6357085253710
 Exc    =      -97.4242647664866
 Eec    =    -7204.8727477158600
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2982.2788258128512


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1180.1390585498 1180.1390585498
<VPS> L=0, dif of log deris for semi local    =   41.6940558950   41.6940558950
<VPS> L=1, dif of log deris for all electrons = 32517.7537587608 31517.5447177192
<VPS> L=1, dif of log deris for semi local    =    0.1944241815    0.4145123943
<VPS> L=2, dif of log deris for all electrons = 28860.9576236512 28102.6491914989
<VPS> L=2, dif of log deris for semi local    =   99.9313700579   18.2806869992
<VPS> L=3, dif of log deris for all electrons = 1157.3603142942 1066.8204688813
<VPS> L=3, dif of log deris for semi local    = 1134.8818442007  919.9719723881

<project.energies
 8
 0    8.37815516778144e-01   8.37815516778144e-01
 0    2.07678520022346e+00   2.07678520022346e+00
 1    1.51387369465612e+00   1.43652308421112e+00
 1    3.44347734145750e+00   3.40790554815632e+00
 2    1.07971212051724e+00   1.09690491823391e+00
 2    1.93226845538631e+00   1.87281075847073e+00
 3    1.19029913996855e+01   1.20032374670377e+01
 3   -4.95106377010703e+02  -4.30628943044603e+02
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -2.42381383750289e+01   7.52514349640937e+00 7.52514349640937e+00  9.97813836134903e+00 9.97813836134903e+00  4.39510911983397e-03 4.66308749813385e-03  7.07768206909240e-03 7.26402489191169e-03  2.48651119463550e-06 2.51348135410530e-06  5.99245873431555e-06 6.20735162936433e-06  2.46404871382467e-10 2.45067371497584e-10  6.05521529919563e-10 6.02313895557899e-10
-7.99419759879940e+00 3.37414774749968e-04  -2.42381383750289e+01   7.52514351612217e+00 7.52514351612217e+00  9.97813838906396e+00 9.97813838906396e+00  4.42068543752385e-03 4.69022325369263e-03  7.11886899889523e-03 7.30629620040527e-03  2.51553474192000e-06 2.54281970792427e-06  6.06240509751895e-06 6.27980630813174e-06  2.50731640084506e-10 2.49370654250946e-10  6.16154241430508e-10 6.12890282328325e-10
-7.98839519759880e+00 3.39378281662591e-04  -2.42381383750289e+01   7.52514353606571e+00 7.52514353606571e+00  9.97813841710477e+00 9.97813841710477e+00  4.44641059067193e-03 4.71751691949504e-03  7.16029560652257e-03 7.34881349701186e-03  2.54489706353700e-06 2.57250051062480e-06  6.13316790241716e-06 6.35310670665198e-06  2.55134385072948e-10 2.53749500887130e-10  6.26973659039077e-10 6.23652386157180e-10
-7.98259279639820e+00 3.41353214747642e-04  -2.42381383750289e+01   7.52514355624228e+00 7.52514355624228e+00  9.97813844547377e+00 9.97813844547377e+00  4.47228544539161e-03 4.74496941446303e-03  7.20196328672349e-03 7.39157821320170e-03  2.57460211379303e-06 2.60252775940423e-06  6.20475667883689e-06 6.42726269649688e-06  2.59614440454913e-10 2.58205238271647e-10  6.37983061215073e-10 6.34603468147225e-10
-7.97679039519760e+00 3.43339640497077e-04  -2.42381383750289e+01   7.52514357665462e+00 7.52514357665462e+00  9.97813847417488e+00 9.97813847417488e+00  4.49831087283674e-03 4.77258166286636e-03  7.24387344236486e-03 7.43459178877661e-03  2.60465389315120e-06 2.63290549811718e-06  6.27718106784314e-06 6.50228426446556e-06  2.64173163777432e-10 2.62739216582689e-10  6.49185784030991e-10 6.45746846698775e-10
-7.97098799399700e+00 3.45337625789788e-04  -2.42381383750289e+01   7.52514359730548e+00 7.52514359730548e+00  9.97813850321197e+00 9.97813850321197e+00  4.52448774923066e-03 4.80035459435334e-03  7.28602748447710e-03 7.47785567191687e-03  2.63505644876953e-06 2.66363781781962e-06  6.35045082303500e-06 6.57818151392673e-06  2.68811936405500e-10 2.67352809687124e-10  6.60585222090212e-10 6.57085898432960e-10
-7.96518559279640e+00 3.47347237893850e-04  -2.42381383750289e+01   7.52514361819764e+00 7.52514361819764e+00  9.97813853258896e+00 9.97813853258896e+00  4.55081695589566e-03 4.82828914398216e-03  7.32842683230185e-03 7.52137131923014e-03  2.66581387504604e-06 2.69472885731992e-06  6.42457581185939e-06 6.65496466617962e-06  2.73532163987150e-10 2.72047415603053e-10  6.72184829669937e-10 6.68624059328651e-10
-7.95938319159580e+00 3.49368544468794e-04  -2.42381383750289e+01   7.52514363933393e+00 7.52514363933393e+00  9.97813856230980e+00 9.97813856230980e+00  4.57729937928271e-03 4.85638625225238e-03  7.37107291333971e-03 7.56514019580049e-03  2.69693031417015e-06 2.72618280373625e-06  6.49956601693988e-06 6.73264406183039e-06  2.78335276819138e-10 2.76824456863499e-10  6.83988121619844e-10 6.80364825616292e-10
-7.95358079039520e+00 3.51401613567875e-04  -2.42381383750289e+01   7.52514366071718e+00 7.52514366071718e+00  9.97813859237851e+00 9.97813859237851e+00  4.60393591100126e-03 4.88464686513655e-03  7.41396716339827e-03 7.60916377523774e-03  2.72840995668047e-06 2.75800389306036e-06  6.57543153742106e-06 6.81123016218475e-06  2.83222730354739e-10 2.81685381021456e-10  6.95998674609942e-10 6.92311755019201e-10
-7.94777838919460e+00 3.53446513640371e-04  -2.42381383750289e+01   7.52514368235028e+00 7.52514368235028e+00  9.97813862279914e+00 9.97813862279914e+00  4.63072744784932e-03 4.91307193411214e-03  7.45711102664052e-03 7.65344353972702e-03  2.76025704202922e-06 2.79019641072821e-06  6.65218259032870e-06 6.89073355065687e-06  2.88196005555868e-10 2.86631661000098e-10  7.08220127995907e-10 7.04468467614287e-10
-7.94197598799400e+00 3.55503313533884e-04  -2.42381383750289e+01   7.52514370423615e+00 7.52514370423615e+00  9.97813865357579e+00 9.97813865357579e+00  4.65767489184357e-03 4.94166241619348e-03  7.50050595563343e-03 7.69798098007876e-03  2.79247585915313e-06 2.82276469219694e-06  6.72982951194562e-06 6.97116493419458e-06  2.93256609445651e-10 2.91664795642346e-10  7.20656185176972e-10 7.16838647182764e-10
-7.93617358679340e+00 3.57572082496658e-04  -2.42381383750289e+01   7.52514372637772e+00 7.52514372637772e+00  9.97813868471262e+00 9.97813868471262e+00  4.68477915024980e-03 4.97041927396407e-03  7.54415341139687e-03 7.74277759577878e-03  2.82507074705103e-06 2.85571312352886e-06  6.80838275920377e-06 7.05253514472143e-06  2.98406075445965e-10 2.96786310046581e-10  7.33310614425407e-10 7.29426042035234e-10
-7.93037118559280e+00 3.59652890179913e-04  -2.42381383750289e+01   7.52514374877800e+00 7.52514374877800e+00  9.97813871621381e+00 9.97813871621381e+00  4.71204113561341e-03 4.99934347560893e-03  7.58805486345277e-03 7.78783489503886e-03  2.85804609536822e-06 2.88904614198207e-06  6.88785291109243e-06 7.13485514059532e-06  3.03645963976918e-10 3.01997756162861e-10  7.46187250359706e-10 7.42234466477060e-10
-7.92456878439220e+00 3.61745806640185e-04  -2.42381383750289e+01   7.52514377143998e+00 7.52514377143998e+00  9.97813874808363e+00 9.97813874808363e+00  4.73946176579016e-03 5.02843599494721e-03  7.63221178987466e-03 7.83315439484747e-03  2.89140634498763e-06 2.92276823660805e-06  6.96825067008293e-06 7.21813600808435e-06  3.08977862778740e-10 3.07300713113077e-10  7.59289994735615e-10 7.55267801595206e-10
-7.91876638319160e+00 3.63850902341690e-04  -2.42381383750289e+01   7.52514379436673e+00 7.52514379436673e+00  9.97813878032636e+00 9.97813878032636e+00  4.76704196397708e-03 5.05769781146498e-03  7.67662567733736e-03 7.87873762102089e-03  2.92515598862787e-06 2.95688394885622e-06  7.04958686357003e-06 7.30238896285987e-06  3.14403387560373e-10 3.12696787836014e-10  7.72622818039991e-10 7.68529996843680e-10
-7.91296398199100e+00 3.65968248158694e-04  -2.42381383750289e+01   7.52514381756134e+00 7.52514381756134e+00  9.97813881294636e+00 9.97813881294636e+00  4.79478265874351e-03 5.08712991034821e-03  7.72129802116707e-03 7.92458610825450e-03  2.95929957144828e-06 2.99139787318551e-06  7.13187244532997e-06 7.38762535150683e-06  3.19924182304629e-10 3.18187615390856e-10  7.86189760240697e-10 7.82025070789419e-10
-7.90716158079039e+00 3.68097915377898e-04  -2.42381383750289e+01   7.52514384102694e+00 7.52514384102694e+00  9.97813884594802e+00 9.97813884594802e+00  4.82268478406241e-03 5.11673328251595e-03  7.76623032539174e-03 7.97070140017455e-03  2.99384169166104e-06 3.02631465768317e-06  7.21511849699576e-06 7.47385665305198e-06  3.25541919968167e-10 3.23774859653360e-10  7.99994932506781e-10 7.95757112823364e-10
-7.90135917958979e+00 3.70239975700841e-04  -2.42381383750289e+01   7.52514386476667e+00 7.52514386476667e+00  9.97813887933579e+00 9.97813887933579e+00  4.85074927934178e-03 5.14650892465365e-03  7.81142410279165e-03 8.01708504939006e-03  3.02878700115043e-06 3.06163900469068e-06  7.29933622954947e-06 7.56109448050965e-06  3.31258302768782e-10 3.29460213601588e-10  8.14042517914427e-10 8.09730283862689e-10
-7.89555677838919e+00 3.72394501246312e-04  -2.42381383750289e+01   7.52514388878375e+00 7.52514388878375e+00  9.97813891311418e+00 9.97813891311418e+00  4.87897708945629e-03 5.17645783924678e-03  7.85688087495040e-03 8.06373861754512e-03  3.06414020609930e-06 3.09737567143708e-06  7.38453698483211e-06 7.64935058244578e-06  3.37075062939124e-10 3.35245400065542e-10  8.28336773299197e-10 8.23948818193235e-10
-7.88975437718859e+00 3.74561564552778e-04  -2.42381383750289e+01   7.52514391308140e+00 7.52514391308140e+00  9.97813894728773e+00 9.97813894728773e+00  4.90736916477910e-03 5.20658103461453e-03  7.90260217230610e-03 8.11066367537149e-03  3.09990606762287e-06 3.13352947067959e-06  7.47073223707104e-06 7.73863684456015e-06  3.42993962994956e-10 3.41132171993948e-10  8.42882029915246e-10 8.38417024125186e-10
-7.88395197598799e+00 3.76741238580826e-04  -2.42381383750289e+01   7.52514393766290e+00 7.52514393766290e+00  9.97813898186106e+00 9.97813898186106e+00  4.93592646121384e-03 5.23687952494377e-03  7.94858953420289e-03 8.15786180274140e-03  3.13608940240991e-06 3.17010527135176e-06  7.55793359442519e-06 7.82896529128695e-06  3.49016796545060e-10 3.47122313259785e-10  8.57682695425606e-10 8.53139285972876e-10
-7.87814957478739e+00 3.78933596715623e-04  -2.42381383750289e+01   7.52514396253157e+00 7.52514396253157e+00  9.97813901683882e+00 9.97813901683882e+00  4.96464994022685e-03 5.26735433032322e-03  7.99484450894285e-03 8.20533458872086e-03  3.17269508337142e-06 3.20710799921922e-06  7.64615280054846e-06 7.92034808741427e-06  3.55145388539230e-10 3.53217638906917e-10  8.72743254511625e-10 8.68120064660940e-10
-7.87234717358679e+00 3.81138712769381e-04  -2.42381383750289e+01   7.52514398769075e+00 7.52514398769075e+00  9.97813905222574e+00 9.97813905222574e+00  4.99354056887944e-03 5.29800647677775e-03  8.04136865383798e-03 8.25308363162308e-03  3.20972804029688e-06 3.24454263754301e-06  7.73540173617115e-06 8.01279753972226e-06  3.61381596136927e-10 3.59419996014045e-10  8.88068271007620e-10 8.83363899847700e-10
-7.86654477238619e+00 3.83356660983847e-04  -2.42381383750289e+01   7.52514401314384e+00 7.52514401314384e+00  9.97813908802658e+00 9.97813908802658e+00  5.02259931986057e-03 5.32883699630298e-03  8.08816353526279e-03 8.30111053906230e-03  3.24719326051815e-06 3.28241422775069e-06  7.82569242070006e-06 8.10632609864057e-06  3.67727308933716e-10 3.65731263919903e-10  9.03662388457326e-10 8.98875410478648e-10
-7.86074237118559e+00 3.85587516032799e-04  -2.42381383750289e+01   7.52514403889425e+00 7.52514403889425e+00  9.97813912424617e+00 9.97813912424617e+00  5.05182717151953e-03 5.35984692689999e-03  8.13523072870693e-03 8.34941692800793e-03  3.28509578958115e-06 3.32072787011530e-06  7.91703701383716e-06 8.20094635992511e-06  3.74184449891320e-10 3.72153355148275e-10  9.19530332399447e-10 9.14659297059896e-10
-7.85493996998499e+00 3.87831353024562e-04  -2.42381383750289e+01   7.52514406494547e+00 7.52514406494547e+00  9.97813916088939e+00 9.97813916088939e+00  5.08122510789888e-03 5.39103731261025e-03  8.18257181882826e-03 8.39800442483895e-03  3.32344073192531e-06 3.35948872444219e-06  8.00944781721707e-06 8.29667106635421e-06  3.80754975541169e-10 3.78688215610435e-10  9.35676910867854e-10 9.30720342155729e-10
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3.58739519759880e+00 3.61398161358584e+01  -2.49032810950908e-01   6.40732915559357e-29 6.40732915559357e-29  -6.80982836871173e-29 -6.80982836871173e-29  2.26322067134448e-22 8.01631486530278e-23  -2.37243337550611e-22 -8.41954025792187e-23  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.59319759879940e+00 3.63501234019118e+01  -2.47592006793133e-01   4.64547537489700e-29 4.64547537489700e-29  -4.93729753975393e-29 -4.93729753975393e-29  1.79464731495367e-22 6.31845774774221e-23  -1.88124884732339e-22 -6.63628006160416e-23  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.59900000000000e+00 3.65616545022533e+01  -2.46159538510484e-01   3.40472990087980e-29 3.40472990087980e-29  -3.61861025218331e-29 -3.61861025218331e-29  1.43685758806208e-22 5.02904395278239e-23  -1.50619384478556e-22 -5.28200807093937e-23  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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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3.59900000000000e+00 3.65616545022533e+01  1.02085758530228e-21
density.PCC>