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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Hg_CA11
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Hg_CA11      # default=null

#
# Calculation type
#

eq.type              dirac           # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               LDA            # LDA|GGA

#
# Atom
#

AtomSpecies             80
max.occupied.N           6
total.electron        80.0
valence.electron      18.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0  10.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -10.0          # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             12000           # default=4000
grid.num.output       1000           # default=2000

#
# SCF
#

scf.maxIter             60           # default=40            
scf.Mixing.Type       Simple         # Simple|GR-Pulay 
scf.Init.Mixing.Weight 0.10          # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.800         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type              MBK            # BHS|TM        
number.vps              6
<pseudo.NandL
 0  5  1  1.20  0.0
 1  5  2  1.60  0.0
 2  5  3  2.10  1.1
 3  6  0  2.20  0.0
 4  6  1  3.10 -0.6
 5  7  0  2.90  0.0
pseudo.NandL> 
Blochl.projector.num     4           # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           2.20          # default=smallest_cutoff_vps
local.origin.ratio     2.22          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num            100          # default=50
<log.deri.R
 0  3.3 3.3
 1  3.3 3.3
 2  2.8 2.8
 3  2.8 2.8
log.deri.R>
ghost.check             off          # ON|OFF
 
#
# Core electron density for partial core correction
#   pcc.ratio=rho_core/rho_V,
#   pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc        on            # ON|OFF
pcc.ratio              0.2           # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # default=5.0 (Bohr)
height.of.wall    20000.0            # default=4000.0 (Hartree)
rising.edge           0.2            # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE       -3.000           # default=-3.000 (Hartree)
search.UpperE       60.000           # default=20.000 (Hartree)
num.of.partition     4000            # default=300
matching.point.ratio  0.67           # default=0.67

*****************************************************
    SCF history in all electron calculations      
*****************************************************


*****************************************************
 Eigenvalues (Hartree) in the all electron calculation
*****************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3044.0524119876081    -3044.0524119876081
 n=  2  l=  0      -538.4377998644145     -538.4377998644145
 n=  2  l=  1      -445.2169715632301     -516.4208906975051
 n=  3  l=  0      -127.6401207088104     -127.6401207088104
 n=  3  l=  1      -102.0200847073850     -117.7798161759314
 n=  3  l=  2       -82.3447749192137      -85.7156873075731
 n=  4  l=  0       -27.9984389017843      -27.9984389017843
 n=  4  l=  1       -19.9755166240187      -23.7866470513793
 n=  4  l=  2       -12.3914257491537      -13.0997366938422
 n=  4  l=  3        -3.3933401493864       -3.5456248791466
 n=  5  l=  0        -4.3111155567046       -4.3111155567046
 n=  5  l=  1        -2.2478468617748       -2.9204544014172
 n=  5  l=  2        -0.3358395950934       -0.4023608924811
 n=  6  l=  0        -0.2618430817801       -0.2618430817801


*****************************************************
 Energies (Hartree) in the all electron calculation 
*****************************************************

 Eeigen =   -12196.5300254366466
 Ekin   =    22991.3409930109228
 EHart  =     7667.4640131433325
 Exc    =     -365.4913200981084
 Eec    =   -50037.5361285677718
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -19744.2224425116256


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.3067139893    0.3067139893
<VPS> L=0, dif of log deris for semi local    =    2.4258775657    2.4258775657
<VPS> L=1, dif of log deris for all electrons =    0.1935244783    5.6390618609
<VPS> L=1, dif of log deris for semi local    =   71.0013899399 1168.3367174681
<VPS> L=2, dif of log deris for all electrons =   40.0936369698 14206.6377588693
<VPS> L=2, dif of log deris for semi local    =   41.8334100363 14199.3952426685
<VPS> L=3, dif of log deris for all electrons =   82.5631432454    1.5312143237
<VPS> L=3, dif of log deris for semi local    =  952.9373300342    7.7875310720

<project.energies
12
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 1   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3    1.00000000000000e+00   1.00000000000000e+00
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.81610629483719e+01   7.95049198547022e-01 7.95049198547022e-01  1.23151540416584e+00 1.23151540416584e+00  -2.31371195640643e-04 -3.87840177070528e-05  -8.45396304443451e-04 -4.97139968821796e-04  -2.86103938987975e-08 -3.31976101960557e-08  5.97734701566117e-08 6.86497088823518e-08  -1.00953310178591e-07 -1.14154108192187e-07  1.55794358774599e-07 1.72101159920675e-07  -1.00569277883139e-12 -1.02107916924019e-12  7.17709076712050e-12 5.25680826893767e-12  5.77548773833310e-12 3.11948534922514e-12  8.56434704199508e-12 8.67979115484591e-12
-9.98678778778779e+00 4.60037433419227e-05  -1.81610629483719e+01   7.95049193876845e-01 7.95049193876845e-01  1.23151540444157e+00 1.23151540444157e+00  -2.34448404600834e-04 -3.92998404648009e-05  -8.56639970794227e-04 -5.03751869530534e-04  -2.93764842600247e-08 -3.40865308195896e-08  6.13740031471879e-08 7.04879177661488e-08  -1.03656501123295e-07 -1.17210772218894e-07  1.59966009000715e-07 1.76709451572228e-07  -1.04635560330367e-12 -1.06236410625549e-12  7.46727956836068e-12 5.46935495943406e-12  6.00900601445953e-12 3.24561440954310e-12  8.91062629063630e-12 9.03073811494463e-12
-9.97357557557558e+00 4.66155875689986e-05  -1.81610629483719e+01   7.95049189081628e-01 7.95049189081628e-01  1.23151540472470e+00 1.23151540472470e+00  -2.37566540069076e-04 -3.98225236032624e-05  -8.68033176454288e-04 -5.10451707687360e-04  -3.01630879508457e-08 -3.49992537550331e-08  6.30173930412979e-08 7.23753477164705e-08  -1.06432074451843e-07 -1.20349283452637e-07  1.64249362022957e-07 1.81441137812313e-07  -1.08866253353674e-12 -1.10531830269045e-12  7.76920147190082e-12 5.69049547592421e-12  6.25196605336759e-12 3.37684320204300e-12  9.27090652698726e-12 9.39587479069861e-12
-9.96036336336336e+00 4.72355692503556e-05  -1.81610629483719e+01   7.95049184157982e-01 7.95049184157982e-01  1.23151540501540e+00 1.23151540501540e+00  -2.40726146363009e-04 -4.03521583646865e-05  -8.79577910274553e-04 -5.17240652848403e-04  -3.09707542493998e-08 -3.59364163484367e-08  6.47047874030199e-08 7.43133167083261e-08  -1.09281968321598e-07 -1.23571833486988e-07  1.68647408867376e-07 1.86299522733946e-07  -1.13268004508368e-12 -1.15000925112721e-12  8.08333087816080e-12 5.92057728956759e-12  6.50474961054824e-12 3.51337792241198e-12  9.64575384808296e-12 9.77577490991396e-12
-9.94715115115115e+00 4.78637966131523e-05  -1.81610629483719e+01   7.95049179102506e-01 7.95049179102506e-01  1.23151540531389e+00 1.23151540531389e+00  -2.43927775039632e-04 -4.08888372048334e-05  -8.91276187557262e-04 -5.24119890124690e-04  -3.18000471416526e-08 -3.68986730118398e-08  6.64373645243475e-08 7.63031780076738e-08  -1.12208172787274e-07 -1.26880672599040e-07  1.73163220649659e-07 1.91287998902677e-07  -1.17847730128035e-12 -1.19650717305191e-12  8.41016136882669e-12 6.15996192070344e-12  6.76775387687870e-12 3.65543310337521e-12  1.00357572397614e-11 1.01710353977320e-11
-9.93393893893894e+00 4.85003793239554e-05  -1.81610629483719e+01   7.95049173911643e-01 7.95049173911643e-01  1.23151540562038e+00 1.23151540562038e+00  -2.47171984991594e-04 -4.14326538091156e-05  -9.03130050407790e-04 -5.31090620389026e-04  -3.26515457152209e-08 -3.78866956802401e-08  6.82163342479805e-08 7.83463211163923e-08  -1.15212731190575e-07 -1.30278111320756e-07  1.77799950719668e-07 1.96410049725561e-07  -1.22612626191955e-12 -1.24488512919146e-12  8.75020648240015e-12 6.40902550689638e-12  7.04139210271590e-12 3.80323195178450e-12  1.04415295021192e-11 1.05822773145596e-11
-9.92072672672673e+00 4.91454285078836e-05  -1.81610629483719e+01   7.95049168581812e-01 7.95049168581812e-01  1.23151540593507e+00 1.23151540593507e+00  -2.50459342544742e-04 -4.19837031089506e-05  -9.15141568091081e-04 -5.38154060485631e-04  -3.35258445637447e-08 -3.89011742807996e-08  7.00429388121452e-08 8.04441727425575e-08  -1.18297741587032e-07 -1.33766522052389e-07  1.82560836863385e-07 2.01669251883614e-07  -1.27570179631922e-12 -1.29521913431154e-12  9.10400052110509e-12 6.66815939394941e-12  7.32609424722364e-12 3.95700669933610e-12  1.08637082123839e-11 1.10101468319213e-11
-9.90751451451452e+00 4.97990567680065e-05  -1.81610629483719e+01   7.95049163109232e-01 7.95049163109232e-01  1.23151540625819e+00 1.23151540625819e+00  -2.53790421556993e-04 -4.25420812983327e-05  -9.27312837392878e-04 -5.45311443442529e-04  -3.44235542020867e-08 -3.99428172146149e-08  7.19184537180395e-08 8.25981977967004e-08  -1.21465358211069e-07 -1.37348340719110e-07  1.87449203563836e-07 2.07069277829358e-07  -1.32728180096220e-12 -1.34758827665627e-12  9.47209939042033e-12 6.93777075081338e-12  7.62230765395421e-12 4.11699896746919e-12  1.13029567267200e-11 1.14553162477682e-11
-9.89430230230230e+00 5.04613782050006e-05  -1.81610629483719e+01   7.95049157490118e-01 7.95049157490118e-01  1.23151540658996e+00 1.23151540658996e+00  -2.57165803518509e-04 -4.31078858506252e-05  -9.39645982985759e-04 -5.52564018686825e-04  -3.53453014926488e-08 -4.10123518513867e-08  7.38441886205033e-08 8.48099004147400e-08  -1.24717792980273e-07 -1.41026068471992e-07  1.92468464322545e-07 2.12613898351270e-07  -1.38094732189260e-12 -1.40207484221707e-12  9.85508147255631e-12 7.21828320935885e-12  7.93049775374512e-12 4.28346014701803e-12  1.17599652225395e-11 1.19184850428393e-11
-9.88109009009009e+00 5.11325084370677e-05  -1.81610629483719e+01   7.95049151720564e-01 7.95049151720564e-01  1.23151540693062e+00 1.23151540693062e+00  -2.60586077653196e-04 -4.36812155355764e-05  -9.52143157799975e-04 -5.59913052262775e-04  -3.62917300831045e-08 -4.21105250373353e-08  7.58214882425376e-08 8.70808250083072e-08  -1.28057317039962e-07 -1.44802273434536e-07  1.97622124043148e-07 2.18306985206887e-07  -1.43678268206082e-12 -1.45876444402604e-12  1.02535485352487e-11 7.51013753001539e-12  8.25114879603585e-12 4.45665179321443e-12  1.22354517829553e-11 1.24003809797329e-11
-9.86787787787788e+00 5.18125646201179e-05  -1.81610629483719e+01   7.95049145796483e-01 7.95049145796483e-01  1.23151540728041e+00 1.23151540728041e+00  -2.64051841021575e-04 -4.42621704365613e-05  -9.64806543399328e-04 -5.67359827052815e-04  -3.72635008558523e-08 -4.32381036167170e-08  7.78517333143129e-08 8.94125573431943e-08  -1.31486262349104e-07 -1.48679592495977e-07  2.02913781478833e-07 2.24152513826416e-07  -1.49487561381764e-12 -1.51774615667704e-12  1.06681266772974e-11 7.81379229432473e-12  8.58476460975409e-12 4.63684603666138e-12  1.27301635250838e-11 1.29017612464175e-11
-9.85466566566567e+00 5.25016654682205e-05  -1.81610629483719e+01   7.95049139713774e-01 7.95049139713774e-01  1.23151540763956e+00 1.23151540763956e+00  -2.67563698624995e-04 -4.48508519680513e-05  -9.77638350361913e-04 -5.74905643001481e-04  -3.82612923895033e-08 -4.43958749673035e-08  7.99363415373204e-08 9.18067256466791e-08  -1.35007023308702e-07 -1.52660733152589e-07  2.08347131745329e-07 2.30154566088743e-07  -1.55531739676523e-12 -1.57911265628581e-12  1.10994673123360e-11 8.12972462549548e-12  8.93186939496606e-12 4.82432601092320e-12  1.32448777739658e-11 1.34234136459776e-11
-9.84145345345345e+00 5.31999312743278e-05  -1.81610629483719e+01   7.95049133468203e-01 7.95049133468203e-01  1.23151540800833e+00 1.23151540800833e+00  -2.71122263511261e-04 -4.54473628933207e-05  -9.90640818666061e-04 -5.82551817342348e-04  -3.92858014327271e-08 -4.55846475502013e-08  8.20767685743385e-08 9.42650017445015e-08  -1.38622058433778e-07 -1.56748475398309e-07  2.13925968901144e-07 2.36317333171764e-07  -1.61820300118200e-12 -1.64296036610904e-12  1.15482481923772e-11 8.45843093809189e-12  9.29300854653567e-12 5.01938629740456e-12  1.37804032839523e-11 1.39661578344633e-11
-9.82824124124124e+00 5.39074839312737e-05  -1.81610629483719e+01   7.95049127055375e-01 7.95049127055375e-01  1.23151540838697e+00 1.23151540838697e+00  -2.74728156881630e-04 -4.60518073423827e-05  -1.00381621808132e-03 -5.90299684827967e-04  -4.03377433907844e-08 -4.68052514743925e-08  8.42745090659115e-08 9.67891022282854e-08  -1.42333892070141e-07 -1.60945673665987e-07  2.19654188596955e-07 2.42645118479059e-07  -1.68363123724637e-12 -1.70938960805121e-12  1.20151744727436e-11 8.80042771803446e-12  9.66874951108654e-12 5.22233338821693e-12  1.43375815094767e-11 1.45308466087907e-11
-9.81502902902903e+00 5.46244469530519e-05  -1.81610629483719e+01   7.95049120470842e-01 7.95049120470842e-01  1.23151540877575e+00 1.23151540877575e+00  -2.78382008199268e-04 -4.66642908301680e-05  -1.01716684856466e-03 -5.98150597962848e-04  -4.14178528250879e-08 -4.80585390763916e-08  8.65310976740392e-08 9.93807896542160e-08  -1.46145116157102e-07 -1.65255258820598e-07  2.25535790795873e-07 2.49142340644902e-07  -1.75170491029411e-12 -1.77850476029722e-12  1.25009798200559e-11 9.15625233413796e-12  1.00596826786127e-11 5.43348616775993e-12  1.49172879272033e-11 1.51183672467147e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.45911611611612e+00 1.16944704165462e+01  3.50551900221728e-14
2.47232832832833e+00 1.18500054598554e+01  2.71801828035666e-14
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2.51196496496497e+00 1.23291325877474e+01  1.24414819507811e-14
2.52517717717718e+00 1.24931085612372e+01  9.52936582989695e-15
2.53838938938939e+00 1.26592653953585e+01  7.27590852906243e-15
2.55160160160160e+00 1.28276320952943e+01  5.53763843459965e-15
2.56481381381381e+00 1.29982380519927e+01  4.20105722386662e-15
2.57802602602603e+00 1.31711130472982e+01  3.17666516896324e-15
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2.64408708708709e+00 1.40705939911062e+01  7.46577009379779e-16
2.65729929929930e+00 1.42577311908119e+01  5.53057163970093e-16
2.67051151151151e+00 1.44473572926588e+01  4.08235939326739e-16
2.68372372372372e+00 1.46395053987448e+01  3.00246528422480e-16
2.69693593593594e+00 1.48342090514214e+01  2.20013698403271e-16
2.71014814814815e+00 1.50315022391494e+01  1.60622179238376e-16
2.72336036036036e+00 1.52314194024321e+01  1.16821866964573e-16
2.73657257257257e+00 1.54339954398272e+01  8.46416359835420e-17
2.74978478478478e+00 1.56392657140392e+01  6.10890459427291e-17
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2.78942142142142e+00 1.62716026770297e+01  2.24281579931414e-17
2.80263363363363e+00 1.64880130262750e+01  1.59303314911688e-17
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2.82905805805806e+00 1.69295066993743e+01  7.93739290545477e-18
2.84227027027027e+00 1.71546670926116e+01  5.56738829494377e-18
2.85548248248248e+00 1.73828220918692e+01  3.88827649998108e-18
2.86869469469469e+00 1.76140115250452e+01  2.70377012015143e-18
2.88190690690691e+00 1.78482757497442e+01  1.87181973575876e-18
2.89511911911912e+00 1.80856556603218e+01  1.29007270572620e-18
2.90833133133133e+00 1.83261926950236e+01  8.85103709936602e-19
2.92154354354354e+00 1.85699288432190e+01  6.04473782818949e-19
2.93475575575576e+00 1.88169066527309e+01  4.10901049819850e-19
2.94796796796797e+00 1.90671692372630e+01  2.78000929200245e-19
2.96118018018018e+00 1.93207602839260e+01  1.87187476434887e-19
2.97439239239239e+00 1.95777240608643e+01  1.25429812327726e-19
2.98760460460460e+00 1.98381054249827e+01  8.36353015252544e-20
3.00081681681682e+00 2.01019498297778e+01  5.54901086398980e-20
3.01402902902903e+00 2.03693033332722e+01  3.66312049358566e-20
3.02724124124124e+00 2.06402126060544e+01  2.40584068793259e-20
3.04045345345345e+00 2.09147249394263e+01  1.57192748279880e-20
3.05366566566567e+00 2.11928882536583e+01  1.02168659005608e-20
3.06687787787788e+00 2.14747511063547e+01  6.60528558693313e-21
3.08009009009009e+00 2.17603627009299e+01  4.24739851288579e-21
3.09330230230230e+00 2.20497728951979e+01  2.71631618355648e-21
3.10651451451451e+00 2.23430322100755e+01  1.72755361732879e-21
3.11972672672673e+00 2.26401918384019e+01  1.09255741904202e-21
3.13293893893894e+00 2.29413036538743e+01  6.87045931790538e-22
3.14615115115115e+00 2.32464202201044e+01  4.29559115767601e-22
3.15936336336336e+00 2.35555947997932e+01  2.67006828901904e-22
3.17257557557558e+00 2.38688813640294e+01  1.64987268116568e-22
3.18578778778779e+00 2.41863346017104e+01  1.01338251617099e-22
3.19900000000000e+00 2.45080099290896e+01  6.18667774717511e-23
density.PCC>