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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Hg_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Hg_CA13      # 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              0.45          # default=1.0     
pcc.ratio.origin       8.0           # 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      
*****************************************************

 SCF=   1  Eeigen=-15818.6704226919683 (Hartree)  NormRD=250928.4286409004708
 SCF=   2  Eeigen=-13503.5940103379107 (Hartree)  NormRD=253224.5315641829511
 SCF=   3  Eeigen=-13240.3060753894679 (Hartree)  NormRD=239683.1899504896428
 SCF=   4  Eeigen=-13252.5457447995577 (Hartree)  NormRD=230494.8003192936594
 SCF=   5  Eeigen=-13721.1957881863345 (Hartree)  NormRD=55720.5475934835631
 SCF=   6  Eeigen=-12711.3922780758658 (Hartree)  NormRD=6105.7504692813764
 SCF=   7  Eeigen=-12423.6829507843158 (Hartree)  NormRD=707.4163660467951
 SCF=   8  Eeigen=-12058.5167726913205 (Hartree)  NormRD= 50.1609448593780
 SCF=   9  Eeigen=-12413.8148520024224 (Hartree)  NormRD= 31.9303588445217
 SCF=  10  Eeigen=-12014.4322532266269 (Hartree)  NormRD= 28.3170273970071
 SCF=  11  Eeigen=-12635.9871075560113 (Hartree)  NormRD= 34.5381295945097
 SCF=  12  Eeigen=-12337.4509184223170 (Hartree)  NormRD=  0.9666845912519
 SCF=  13  Eeigen=-12244.4933887151183 (Hartree)  NormRD=  0.1552814522466
 SCF=  14  Eeigen=-12213.6458121512005 (Hartree)  NormRD=  0.0524267241518
 SCF=  15  Eeigen=-12202.1912602800148 (Hartree)  NormRD=  0.0071856732035
 SCF=  16  Eeigen=-12196.9377764388737 (Hartree)  NormRD=  0.0008565466145
 SCF=  17  Eeigen=-12196.9466707142910 (Hartree)  NormRD=  0.0002054274837
 SCF=  18  Eeigen=-12196.2708915971143 (Hartree)  NormRD=  0.0001007902982
 SCF=  19  Eeigen=-12196.8237069809202 (Hartree)  NormRD=  0.0000693525370
 SCF=  20  Eeigen=-12196.2033263742906 (Hartree)  NormRD=  0.0000671291581
 SCF=  21  Eeigen=-12196.9101596208602 (Hartree)  NormRD=  0.0000798531004
 SCF=  22  Eeigen=-12196.5319101319565 (Hartree)  NormRD=  0.0000000505593
 SCF=  23  Eeigen=-12196.5307664855591 (Hartree)  NormRD=  0.0000000052466
 SCF=  24  Eeigen=-12196.5301862517990 (Hartree)  NormRD=  0.0000000002782
 SCF=  25  Eeigen=-12196.5300443224405 (Hartree)  NormRD=  0.0000000000105
 SCF=  26  Eeigen=-12196.5300366501269 (Hartree)  NormRD=  0.0000000000064
 SCF=  27  Eeigen=-12196.5300365879211 (Hartree)  NormRD=  0.0000000000064
 SCF=  28  Eeigen=-12196.5300365385228 (Hartree)  NormRD=  0.0000000000064
 SCF=  29  Eeigen=-12196.5300364892337 (Hartree)  NormRD=  0.0000000000064
 SCF=  30  Eeigen=-12196.5300364400082 (Hartree)  NormRD=  0.0000000000063
 SCF=  31  Eeigen=-12196.5300363908955 (Hartree)  NormRD=  0.0000000000063
 SCF=  32  Eeigen=-12196.5300363418664 (Hartree)  NormRD=  0.0000000000063
 SCF=  33  Eeigen=-12196.5300362929338 (Hartree)  NormRD=  0.0000000000063
 SCF=  34  Eeigen=-12196.5300362440903 (Hartree)  NormRD=  0.0000000000062
 SCF=  35  Eeigen=-12196.5300361953359 (Hartree)  NormRD=  0.0000000000062
 SCF=  36  Eeigen=-12196.5300361466670 (Hartree)  NormRD=  0.0000000000062
 SCF=  37  Eeigen=-12196.5300360980873 (Hartree)  NormRD=  0.0000000000062
 SCF=  38  Eeigen=-12196.5300360496040 (Hartree)  NormRD=  0.0000000000062
 SCF=  39  Eeigen=-12196.5300360012170 (Hartree)  NormRD=  0.0000000000061
 SCF=  40  Eeigen=-12196.5300359529101 (Hartree)  NormRD=  0.0000000000061
 SCF=  41  Eeigen=-12196.5300359047051 (Hartree)  NormRD=  0.0000000000061
 SCF=  42  Eeigen=-12196.5300358565801 (Hartree)  NormRD=  0.0000000000061
 SCF=  43  Eeigen=-12196.5300358085478 (Hartree)  NormRD=  0.0000000000060
 SCF=  44  Eeigen=-12196.5300357605993 (Hartree)  NormRD=  0.0000000000060
 SCF=  45  Eeigen=-12196.5300357127435 (Hartree)  NormRD=  0.0000000000060
 SCF=  46  Eeigen=-12196.5300356649823 (Hartree)  NormRD=  0.0000000000060
 SCF=  47  Eeigen=-12196.5300356173047 (Hartree)  NormRD=  0.0000000000060
 SCF=  48  Eeigen=-12196.5300355697309 (Hartree)  NormRD=  0.0000000000059
 SCF=  49  Eeigen=-12196.5300355222207 (Hartree)  NormRD=  0.0000000000059
 SCF=  50  Eeigen=-12196.5300354748088 (Hartree)  NormRD=  0.0000000000059
 SCF=  51  Eeigen=-12196.5300354274914 (Hartree)  NormRD=  0.0000000000059
 SCF=  52  Eeigen=-12196.5300353802613 (Hartree)  NormRD=  0.0000000000059
 SCF=  53  Eeigen=-12196.5300353331186 (Hartree)  NormRD=  0.0000000000058
 SCF=  54  Eeigen=-12196.5300352860631 (Hartree)  NormRD=  0.0000000000058
 SCF=  55  Eeigen=-12196.5300352390750 (Hartree)  NormRD=  0.0000000000058
 SCF=  56  Eeigen=-12196.5300351922051 (Hartree)  NormRD=  0.0000000000058
 SCF=  57  Eeigen=-12196.5300351454116 (Hartree)  NormRD=  0.0000000000058
 SCF=  58  Eeigen=-12196.5300350987109 (Hartree)  NormRD=  0.0000000000057
 SCF=  59  Eeigen=-12196.5300350520956 (Hartree)  NormRD=  0.0000000000057
 SCF=  60  Eeigen=-12196.5300350055695 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3044.0524127836225    -3044.0524127836225
 n=  2  l=  0      -538.4378006494062     -538.4378006494062
 n=  2  l=  1      -445.2169723543589     -516.4208914966384
 n=  3  l=  0      -127.6401212642283     -127.6401212642283
 n=  3  l=  1      -102.0200852459506     -117.7798167540914
 n=  3  l=  2       -82.3447755102808      -85.7156879100489
 n=  4  l=  0       -27.9984388901896      -27.9984388901896
 n=  4  l=  1       -19.9755165416200      -23.7866470386319
 n=  4  l=  2       -12.3914256464880      -13.0997366109085
 n=  4  l=  3        -3.3933400380511       -3.5456247775110
 n=  5  l=  0        -4.3111151728466       -4.3111151728466
 n=  5  l=  1        -2.2478464965045       -2.9204540237900
 n=  5  l=  2        -0.3358393143187       -0.4023605981189
 n=  6  l=  0        -0.2618429852356       -0.2618429852356


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

 Eeigen =   -12196.5300350055695
 Ekin   =    22991.3410440286098
 EHart  =     7667.4640033483065
 Exc    =     -365.4913194991628
 Eec    =   -50037.5360782897696
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -19744.2223504120157


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5008483014    0.5008483014
<VPS> L=0, dif of log deris for semi local    =    2.2267330785    2.2267330785
<VPS> L=1, dif of log deris for all electrons =    1.5327682020    4.3817649933
<VPS> L=1, dif of log deris for semi local    =   95.7079899429 1187.4997841298
<VPS> L=2, dif of log deris for all electrons =   38.9310108775 14211.5927796730
<VPS> L=2, dif of log deris for semi local    =   40.6457273762 14204.3458192496
<VPS> L=3, dif of log deris for all electrons =    1.5462514318    0.0081447775
<VPS> L=3, dif of log deris for semi local    =  422.0493603032    2.2181497450

<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   3.86831178919352e-01 3.86831178919352e-01  1.37096590974060e+00 1.37096590974060e+00  -2.80773247935726e-04 -9.05517386961819e-05  -7.45369323704655e-04 -3.76255277717277e-04  -2.46630183619800e-08 -2.92148762021547e-08  4.34709307705514e-08 5.27880693530020e-08  -6.54519900421024e-08 -8.01713137601591e-08  9.22185253125158e-08 1.11941175355821e-07  -8.20978774632818e-13 -8.39336218996375e-13  7.02575101691144e-12 4.95619840299989e-12  -7.45937059861246e-12 4.23983326619545e-12  3.92806748560919e-12 4.09307815828559e-12
-9.98678778778779e+00 4.60037433419227e-05  -1.81610629483719e+01   3.86831174347490e-01 3.86831174347490e-01  1.37096591001401e+00 1.37096591001401e+00  -2.84507498220613e-04 -9.17560658846778e-05  -7.55282642656592e-04 -3.81259426628914e-04  -2.53234112498494e-08 -2.99971525714975e-08  4.46349364521628e-08 5.42015567468604e-08  -6.72045747437875e-08 -8.23180325676815e-08  9.46878280249418e-08 1.14938584466904e-07  -8.54173122366883e-13 -8.73272806859180e-13  7.30982075108117e-12 5.15659063999477e-12  -7.76097272170201e-12 4.41126096211085e-12  4.08688966461165e-12 4.25857215611787e-12
-9.97357557557558e+00 4.66155875689986e-05  -1.81610629483719e+01   3.86831169653243e-01 3.86831169653243e-01  1.37096591029474e+00 1.37096591029474e+00  -2.88291413583739e-04 -9.29764104795122e-05  -7.65327807432172e-04 -3.86330130083470e-04  -2.60014872436051e-08 -3.08003756774296e-08  4.58301103006071e-08 5.56528925907709e-08  -6.90040877836825e-08 -8.45222333024098e-08  9.72232503791343e-08 1.18016254137260e-07  -8.88709605554146e-13 -9.08581540910704e-13  7.60537617746104e-12 5.36508526622234e-12  -8.07476941795082e-12 4.58961993409999e-12  4.25213344522287e-12 4.43075751487633e-12
-9.96036336336336e+00 4.72355692503556e-05  -1.81610629483719e+01   3.86831164833260e-01 3.86831164833260e-01  1.37096591058299e+00 1.37096591058299e+00  -2.92125654564665e-04 -9.42129855102650e-05  -7.75506571560052e-04 -3.91468273246995e-04  -2.66977198374922e-08 -3.16251064032757e-08  4.70572868948144e-08 5.71430903392344e-08  -7.08517857452233e-08 -8.67854551374848e-08  9.98265628372386e-08 1.21176333475361e-07  -9.24642490287894e-13 -9.45317900657800e-13  7.91288169302588e-12 5.58200988275176e-12  -8.40125374626914e-12 4.77519043202345e-12  4.42405846981355e-12 4.60990478401562e-12
-9.94715115115115e+00 4.78637966131523e-05  -1.81610629483719e+01   3.86831159884223e-01 3.86831159884223e-01  1.37096591087896e+00 1.37096591087896e+00  -2.96010890488060e-04 -9.54660068397835e-05  -7.85820711890402e-04 -3.96674753058079e-04  -2.74125952043432e-08 -3.24719206509345e-08  4.83173231609396e-08 5.86731905836635e-08  -7.27489588589375e-08 -8.91092784599393e-08  1.02499583268440e-07 1.24421029135594e-07  -9.62028236783388e-13 -9.83539608790832e-13  8.23282047155104e-12 5.80770533643183e-12  -8.74093870124572e-12 4.96826403698649e-12  4.60293487878343e-12 4.79629545202214e-12
-9.93393893893894e+00 4.85003793239554e-05  -1.81610629483719e+01   3.86831154802665e-01 3.86831154802665e-01  1.37096591118286e+00 1.37096591118286e+00  -2.99947799580525e-04 -9.67356932018661e-05  -7.96272028905098e-04 -4.01950478384448e-04  -2.81466125350677e-08 -3.33414097430250e-08  4.96110989707444e-08 6.02442617790168e-08  -7.46969319033952e-08 -9.14953259742680e-08  1.05244178218362e-07 1.27752606859142e-07  -1.00092558809202e-12 -1.02330672188150e-12  8.56569522280804e-12 6.04252625545254e-12  -9.09435801920001e-12 5.16914411949112e-12  4.78904373502466e-12 4.99022238870750e-12
-9.92072672672673e+00 4.91454285078836e-05  -1.81610629483719e+01   3.86831149585022e-01 3.86831149585022e-01  1.37096591149490e+00 1.37096591149490e+00  -3.03937069088999e-04 -9.80222662394434e-05  -8.06862347031977e-04 -4.07296370181582e-04  -2.89002843872326e-08 -3.42341808358014e-08  5.09395177560029e-08 6.18574009898907e-08  -7.66970651302908e-08 -9.39452638355456e-08  1.08062264212448e-07 1.31173393056139e-07  -1.04139566240241e-12 -1.06468172474783e-12  8.91202898245652e-12 6.28684160656134e-12  -9.46206701682510e-12 5.37814631611258e-12  4.98267746554672e-12 5.19199030538591e-12
-9.90751451451452e+00 4.97990567680065e-05  -1.81610629483719e+01   3.86831144227678e-01 3.86831144227678e-01  1.37096591181529e+00 1.37096591181529e+00  -3.07979395400721e-04 -9.93259505432721e-05  -8.17593514963307e-04 -4.12713361653505e-04  -2.96741370429767e-08 -3.51508573431253e-08  5.23035071393611e-08 6.35137346565912e-08  -7.87507552142937e-08 -9.64608028128901e-08  1.10955809094266e-07 1.34685776430165e-07  -1.08350204907352e-12 -1.10772962863465e-12  9.27236593387392e-12 6.54103527480914e-12  -9.84464346373964e-12 5.59559902544942e-12  5.18414032095802e-12 5.40191623365747e-12
-9.89430230230230e+00 5.04613782050006e-05  -1.81610629483719e+01   3.86831138726871e-01 3.86831138726871e-01  1.37096591214426e+00 1.37096591214426e+00  -3.12075484164799e-04 -1.00646973691139e-04  -8.28467405978552e-04 -4.18202398415685e-04  -3.04687108765085e-08 -3.60920793717897e-08  5.37040195820868e-08 6.52144193817151e-08  -8.08594362283348e-08 -9.90436994840744e-08  1.13926833399632e-07 1.38292209646277e-07  -1.12731090855060e-12 -1.15251807336371e-12  9.64727226321379e-12 6.80550666673672e-12  -1.02426884903191e-11 5.82184392412572e-12  5.39374885352531e-12 5.62033002354991e-12
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3.17257557557558e+00 2.38688813640294e+01  -7.54119965830172e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.62412447625838e-13 -2.67033987490144e-14  -3.93645712394845e-13 -6.37213747294644e-14  -6.84156501002254e-13 -1.07863515100657e-13  -1.20279712411589e-12 -1.75900311147857e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.18578778778779e+00 2.41863346017104e+01  -7.44221904431640e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.22184497917862e-13 -1.96015932689195e-14  -2.96144317641669e-13 -4.67746899129485e-14  -5.14701129906186e-13 -7.91775238777774e-14  -9.04886807717888e-13 -1.29120728645660e-13  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -7.34453758176113e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -9.17116524368622e-14 -1.43507651653713e-14  -2.22286362732844e-13 -3.42448669365766e-14  -3.86336906147575e-13 -5.79679495549133e-14  -6.79215190224388e-13 -9.45330921805708e-14  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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3.19900000000000e+00 2.45080099290896e+01  6.28244984806096e-23
density.PCC>