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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Xe_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Xe_CA13        # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             54
max.occupied.N           5
total.electron        54.0
valence.electron       8.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  0.0
 5   2.0  6.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.5           # 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        500           # 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  0.600         # 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              5
<pseudo.NandL
 0  4  3  2.00  0.9  
 1  5  0  1.80  0.0  
 2  5  1  1.80  0.0
 3  5  2  2.20  0.9
 4  6  0  2.10 -0.3
pseudo.NandL> 

Blochl.projector.num    5            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.30          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # 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  3.1 3.1 
 1  3.0 3.0 
 2  3.0 3.0 
 3  3.0 3.0 
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       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # 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     3000            # default=300
matching.point.ratio  0.67           # default=0.67



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

 SCF=   1  Eeigen=-5054.9905979007062 (Hartree)  NormRD=38894.7022630233332
 SCF=   2  Eeigen=-5052.4170811719978 (Hartree)  NormRD=38852.5536584111687
 SCF=   3  Eeigen=-5229.5505566254724 (Hartree)  NormRD=5260.3886122891299
 SCF=   4  Eeigen=-5042.8259158320252 (Hartree)  NormRD=861.7191190848956
 SCF=   5  Eeigen=-4606.0324186115322 (Hartree)  NormRD=148.3673948470135
 SCF=   6  Eeigen=-4726.8184742458707 (Hartree)  NormRD=141.9294519154611
 SCF=   7  Eeigen=-4583.7887568147980 (Hartree)  NormRD=  6.1994463839481
 SCF=   8  Eeigen=-4621.2325537554198 (Hartree)  NormRD= 11.2706764037642
 SCF=   9  Eeigen=-4602.9720435862564 (Hartree)  NormRD=  5.6651879498009
 SCF=  10  Eeigen=-4580.8510972789636 (Hartree)  NormRD=  1.1520720664649
 SCF=  11  Eeigen=-4574.9359568964783 (Hartree)  NormRD=  0.1726343118143
 SCF=  12  Eeigen=-4573.9571170528725 (Hartree)  NormRD=  0.0221253922035
 SCF=  13  Eeigen=-4573.6189334612691 (Hartree)  NormRD=  0.0030962642164
 SCF=  14  Eeigen=-4573.5797227731109 (Hartree)  NormRD=  0.0004380072321
 SCF=  15  Eeigen=-4573.5616355276488 (Hartree)  NormRD=  0.0000630033214
 SCF=  16  Eeigen=-4573.5601055214802 (Hartree)  NormRD=  0.0000090382008
 SCF=  17  Eeigen=-4573.5591187817763 (Hartree)  NormRD=  0.0000013128966
 SCF=  18  Eeigen=-4573.5590621722167 (Hartree)  NormRD=  0.0000001914443
 SCF=  19  Eeigen=-4573.5589969356924 (Hartree)  NormRD=  0.0000000282524
 SCF=  20  Eeigen=-4573.5589891769259 (Hartree)  NormRD=  0.0000000041993
 SCF=  21  Eeigen=-4573.5589815685598 (Hartree)  NormRD=  0.0000000006305
 SCF=  22  Eeigen=-4573.5589793324480 (Hartree)  NormRD=  0.0000000000953
 SCF=  23  Eeigen=-4573.5589784893764 (Hartree)  NormRD=  0.0000000000361
 SCF=  24  Eeigen=-4573.5589784402391 (Hartree)  NormRD=  0.0000000000335
 SCF=  25  Eeigen=-4573.5589784385193 (Hartree)  NormRD=  0.0000000000334
 SCF=  26  Eeigen=-4573.5589784372105 (Hartree)  NormRD=  0.0000000000334
 SCF=  27  Eeigen=-4573.5589784358999 (Hartree)  NormRD=  0.0000000000333
 SCF=  28  Eeigen=-4573.5589784345875 (Hartree)  NormRD=  0.0000000000332
 SCF=  29  Eeigen=-4573.5589784332769 (Hartree)  NormRD=  0.0000000000332
 SCF=  30  Eeigen=-4573.5589784319664 (Hartree)  NormRD=  0.0000000000331
 SCF=  31  Eeigen=-4573.5589784306585 (Hartree)  NormRD=  0.0000000000330
 SCF=  32  Eeigen=-4573.5589784293543 (Hartree)  NormRD=  0.0000000000329
 SCF=  33  Eeigen=-4573.5589784280501 (Hartree)  NormRD=  0.0000000000329
 SCF=  34  Eeigen=-4573.5589784267413 (Hartree)  NormRD=  0.0000000000328
 SCF=  35  Eeigen=-4573.5589784254444 (Hartree)  NormRD=  0.0000000000327
 SCF=  36  Eeigen=-4573.5589784241483 (Hartree)  NormRD=  0.0000000000327
 SCF=  37  Eeigen=-4573.5589784228468 (Hartree)  NormRD=  0.0000000000326
 SCF=  38  Eeigen=-4573.5589784215499 (Hartree)  NormRD=  0.0000000000325
 SCF=  39  Eeigen=-4573.5589784202539 (Hartree)  NormRD=  0.0000000000325
 SCF=  40  Eeigen=-4573.5589784189633 (Hartree)  NormRD=  0.0000000000324
 SCF=  41  Eeigen=-4573.5589784176627 (Hartree)  NormRD=  0.0000000000324
 SCF=  42  Eeigen=-4573.5589784163731 (Hartree)  NormRD=  0.0000000000323
 SCF=  43  Eeigen=-4573.5589784150825 (Hartree)  NormRD=  0.0000000000322
 SCF=  44  Eeigen=-4573.5589784137910 (Hartree)  NormRD=  0.0000000000322
 SCF=  45  Eeigen=-4573.5589784124977 (Hartree)  NormRD=  0.0000000000321
 SCF=  46  Eeigen=-4573.5589784112108 (Hartree)  NormRD=  0.0000000000320
 SCF=  47  Eeigen=-4573.5589784099247 (Hartree)  NormRD=  0.0000000000320
 SCF=  48  Eeigen=-4573.5589784086305 (Hartree)  NormRD=  0.0000000000319
 SCF=  49  Eeigen=-4573.5589784073491 (Hartree)  NormRD=  0.0000000000318
 SCF=  50  Eeigen=-4573.5589784060721 (Hartree)  NormRD=  0.0000000000318
 SCF=  51  Eeigen=-4573.5589784047897 (Hartree)  NormRD=  0.0000000000317
 SCF=  52  Eeigen=-4573.5589784035137 (Hartree)  NormRD=  0.0000000000316
 SCF=  53  Eeigen=-4573.5589784022304 (Hartree)  NormRD=  0.0000000000316
 SCF=  54  Eeigen=-4573.5589784009535 (Hartree)  NormRD=  0.0000000000315
 SCF=  55  Eeigen=-4573.5589783996675 (Hartree)  NormRD=  0.0000000000314
 SCF=  56  Eeigen=-4573.5589783983942 (Hartree)  NormRD=  0.0000000000314
 SCF=  57  Eeigen=-4573.5589783971236 (Hartree)  NormRD=  0.0000000000313
 SCF=  58  Eeigen=-4573.5589783958567 (Hartree)  NormRD=  0.0000000000313
 SCF=  59  Eeigen=-4573.5589783945788 (Hartree)  NormRD=  0.0000000000312
 SCF=  60  Eeigen=-4573.5589783933056 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1259.6575112210262    -1259.6575112210262
 n=  2  l=  0      -195.8458864130329     -195.8458864130329
 n=  2  l=  1      -172.1286515607633     -184.0127800392292
 n=  3  l=  0       -40.0088639430577      -40.0088639430577
 n=  3  l=  1       -32.8435758342586      -35.0985863062803
 n=  3  l=  2       -23.7103049681059      -24.1865863038232
 n=  4  l=  0        -7.1994364084295       -7.1994364084295
 n=  4  l=  1        -5.0097401080052       -5.4631046506764
 n=  4  l=  2        -2.1298336042464       -2.2026652805818
 n=  5  l=  0        -0.7254375779906       -0.7254375779906
 n=  5  l=  1        -0.2883793348376       -0.3344343267647


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

 Eeigen =    -4573.5589783933056
 Ekin   =     7953.4930786038876
 EHart  =     2944.8429613367989
 Exc    =     -181.8260361845402
 Eec    =   -18175.5531077365958
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -7459.0431039804498


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  339.3357368805  339.3357368805
<VPS> L=0, dif of log deris for semi local    = 2106.2887522700 2106.2887522700
<VPS> L=1, dif of log deris for all electrons =    0.4380337293    0.6852707957
<VPS> L=1, dif of log deris for semi local    =    0.0004111851    0.0082727395
<VPS> L=2, dif of log deris for all electrons =    0.0381876824    0.3884895545
<VPS> L=2, dif of log deris for semi local    =    0.0372190935    0.3583592027
<VPS> L=3, dif of log deris for all electrons = 2413.0900838789 5394.4032565879
<VPS> L=3, dif of log deris for semi local    = 2859.8804817338  638.7500473580

<project.energies
17
 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
 1    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
 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
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-9.50000000000000e+00 7.48518298877006e-05  -1.35314778251567e+01   1.77377708441201e+00 1.77377708441201e+00  3.18745246644098e+00 3.18745246644098e+00  3.95450634019467e-04 4.16708081159931e-04  1.14440217818720e-03 1.18381242313678e-03  1.95319270628101e-03 2.01463351504472e-03  2.76139249877006e-03 2.84247258263522e-03  3.55201741250846e-03 3.65293188876979e-03  3.17176826438138e-08 3.23671868867592e-08  1.38834060670072e-07 1.39414499797663e-07  2.91846108973457e-07 2.92782339388538e-07  4.85918797158487e-07 4.86664131863776e-07  7.08659897631283e-07 7.09549402816458e-07  -1.91808959319255e-11 -1.96686855870902e-11  3.60020366075272e-11 3.70504803199487e-11  2.91788710326221e-12 2.12232664222574e-12  4.67860177301211e-11 4.91538244359454e-11  -4.91836309241026e-11 -5.21456682406531e-11
-9.47455110220441e+00 7.67811721468014e-05  -1.35314778251567e+01   1.77377696145591e+00 1.77377696145591e+00  3.18745247285068e+00 3.18745247285068e+00  4.05643566124822e-04 4.27448934303619e-04  1.17389970000477e-03 1.21432576320087e-03  2.00353719668519e-03 2.06656167220762e-03  2.83256873127826e-03 2.91573869378607e-03  3.64357238610756e-03 3.74708798213720e-03  3.33738324371011e-08 3.40572507693654e-08  1.46083329271292e-07 1.46694076229728e-07  3.07084954716011e-07 3.08070070727997e-07  5.11291215589351e-07 5.12075468206690e-07  7.45662819840078e-07 7.46598770849767e-07  -2.07026450639000e-11 -2.12291343442183e-11  3.88583196584323e-11 3.99899434429328e-11  3.14938265935074e-12 2.29070505064770e-12  5.04978663370941e-11 5.30535270309405e-11  -5.30856982668568e-11 -5.62827338715887e-11
-9.44910220440882e+00 7.87602441394082e-05  -1.35314778251567e+01   1.77377683207932e+00 1.77377683207932e+00  3.18745247959513e+00 3.18745247959513e+00  4.16099226004735e-04 4.38466638154006e-04  1.20415753477107e-03 1.24562559942599e-03  2.05517934077752e-03 2.11982830284472e-03  2.90557956574541e-03 2.99089327454160e-03  3.73748723361731e-03 3.84367099455155e-03  3.51164586656979e-08 3.58355619232211e-08  1.53711120944435e-07 1.54353758267669e-07  3.23119502069526e-07 3.24156056256933e-07  5.37988463640959e-07 5.38813666282835e-07  7.84597862455554e-07 7.85582684474882e-07  -2.23451247608040e-11 -2.29133839670840e-11  4.19412108006614e-11 4.31626138902209e-11  3.39924431055943e-12 2.47244204754321e-12  5.45042007890387e-11 5.72626191876699e-11  -5.72973427825101e-11 -6.07480206657053e-11
-9.42365330661323e+00 8.07903276735478e-05  -1.35314778251567e+01   1.77377669594702e+00 1.77377669594702e+00  3.18745248669182e+00 3.18745248669182e+00  4.26824385595195e-04 4.49768328672622e-04  1.23519527992164e-03 1.27773220413299e-03  2.10815258621217e-03 2.17446790676048e-03  2.98047228992834e-03 3.06798500112403e-03  3.83382278193453e-03 3.94274348103159e-03  3.69500767266155e-08 3.77067282101511e-08  1.61737200402766e-07 1.62413393257318e-07  3.39991298869152e-07 3.41081977094282e-07  5.66079717750774e-07 5.66948008637145e-07  8.25565911813935e-07 8.26602156659956e-07  -2.41179133879984e-11 -2.47312564085997e-11  4.52686883737756e-11 4.65869935627794e-11  3.66892916238486e-12 2.66859745932514e-12  5.88283846228944e-11 6.18056468548677e-11  -6.18431253042266e-11 -6.55675686089428e-11
-9.39820440881764e+00 8.28727375964719e-05  -1.35314778251567e+01   1.77377655270625e+00 1.77377655270625e+00  3.18745249415915e+00 3.18745249415915e+00  4.37825991382134e-04 4.61361325753882e-04  1.26703303802546e-03 1.31066637217168e-03  2.16249124277284e-03 2.23051587300866e-03  3.05729541044883e-03 3.14706380440901e-03  3.93264142579875e-03 4.04436960898216e-03  3.88794377898820e-08 3.96755980930791e-08  1.70182364380893e-07 1.70893864880536e-07  3.57744062384628e-07 3.58891690753029e-07  5.95637766427863e-07 5.96551395426619e-07  8.68673122066436e-07 8.69763474800254e-07  -2.60313492267929e-11 -2.66933528630603e-11  4.88601570595610e-11 5.02830522414359e-11  3.96000992227355e-12 2.88031519554304e-12  6.34956349616403e-11 6.67091033759624e-11  -6.67495552407498e-11 -7.07694836139202e-11
-9.37275551102204e+00 8.50088226462580e-05  -1.35314778251567e+01   1.77377640198584e+00 1.77377640198584e+00  3.18745250201646e+00 3.18745250201646e+00  4.49111168900532e-04 4.73253137966043e-04  1.29969142980498e-03 1.34444943438924e-03  2.21823050459462e-03 2.28800850281313e-03  3.13609868421040e-03 3.22818090226483e-03  4.03400716820480e-03 4.14861519975420e-03  4.09095411095101e-08 4.17472731990961e-08  1.79068495522106e-07 1.79817147267849e-07  3.76423792598041e-07 3.77631344781358e-07  6.26739198858469e-07 6.27700533315152e-07  9.14031190239996e-07 9.15178476124128e-07  -2.80965907636718e-11 -2.88111155885851e-11  5.27365610433171e-11 5.42723440436273e-11  4.27418407109941e-12 3.10882991976134e-12  6.85331695716971e-11 7.20015839889483e-11  -7.20452451699457e-11 -7.63841014237490e-11
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3.19900000000000e+00 2.45080099290896e+01  -3.26423892540636e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -8.19231402886008e-17 -2.10195212235787e-17  1.26863493544787e-16 3.13289210693538e-17  -1.78593885522485e-16 -4.28330927998882e-17  2.32893706735764e-16 5.50120086824945e-17  -2.94878674423006e-16 -6.86701733778106e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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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1.06129258517034e+00 2.89010428188433e+00  7.80078143675531e-05
1.08674148296593e+00 2.96459812301838e+00  5.43890347617089e-05
1.11219038076152e+00 3.04101207907759e+00  3.76234908876247e-05
1.13763927855711e+00 3.11939564195645e+00  2.58175640890535e-05
1.16308817635271e+00 3.19979957922707e+00  1.75719171083952e-05
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1.95200400801603e+00 7.04278725004954e+00  8.20771363423168e-11
1.97745290581162e+00 7.22431851099216e+00  5.85272448405922e-11
2.00290180360721e+00 7.41052882832672e+00  4.14401202576271e-11
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2.20649298597194e+00 9.08380344006950e+00  1.95761154136535e-12
2.23194188376753e+00 9.31794288431001e+00  1.28465007190462e-12
2.25739078156313e+00 9.55811738641046e+00  8.35065825022326e-13
2.28283967935872e+00 9.80448250291749e+00  5.37581529045100e-13
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2.33373747494990e+00 1.03164269564133e+01  2.16214186859610e-13
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2.51187975951904e+00 1.23280821232606e+01  6.35739026719657e-15
2.53732865731463e+00 1.26458444257956e+01  3.66716072203606e-15
2.56277755511022e+00 1.29717972059655e+01  2.08922299694856e-15
2.58822645290581e+00 1.33061515773082e+01  1.17520583570290e-15
2.61367535070140e+00 1.36491240949155e+01  6.52504876344178e-16
2.63912424849699e+00 1.40009368956919e+01  3.57483871360000e-16
2.66457314629258e+00 1.43618178422284e+01  1.93192333502806e-16
2.69002204408818e+00 1.47320006703849e+01  1.02952658094647e-16
2.71547094188377e+00 1.51117251406767e+01  5.40814730196828e-17
2.74091983967936e+00 1.55012371935626e+01  2.79941457620169e-17
2.76636873747495e+00 1.59007891087362e+01  1.42736007796071e-17
2.79181763527054e+00 1.63106396685229e+01  7.16609620399729e-18
2.81726653306613e+00 1.67310543254880e+01  3.54115405379759e-18
2.84271543086172e+00 1.71623053743656e+01  1.72165262319773e-18
2.86816432865731e+00 1.76046721284186e+01  8.23199589510399e-19
2.89361322645291e+00 1.80584411003453e+01  3.86935748100976e-19
2.91906212424850e+00 1.85239061878475e+01  1.78713099393885e-19
2.94451102204409e+00 1.90013688639832e+01  8.10703139841252e-20
2.96995991983968e+00 1.94911383724246e+01  3.61043968788488e-20
2.99540881763527e+00 1.99935319277501e+01  1.57778124326034e-20
3.02085771543086e+00 2.05088749208975e+01  6.76252720966286e-21
3.04630661322645e+00 2.10375011299142e+01  2.84137008380235e-21
3.07175551102204e+00 2.15797529361388e+01  1.16970726631391e-21
3.09720440881763e+00 2.21359815459552e+01  4.71544206418167e-22
3.12265330661323e+00 2.27065472182622e+01  1.86043814751658e-22
3.14810220440882e+00 2.32918194978068e+01  7.17929666751078e-23
3.17355110220441e+00 2.38921774545313e+01  2.70763961252840e-23
3.19900000000000e+00 2.45080099290896e+01  9.96932088520680e-24
density.PCC>