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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Nd_CA11
Log.print             OFF            # ON|OFF

System.UseRestartfile yes            # NO|YES, default=NO
System.Restartfile    Nd_CA11       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             60
max.occupied.N           6
total.electron        60.0
valence.electron      14.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  4.0
 5   2.0  6.0   0.0  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  0.700         # 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  4  3  1.80  0.0
 1  5  0  1.40  0.0 
 2  5  1  1.60  0.0
 3  5  2  1.70  0.0  
 4  5  3  3.00  0.3
 5  6  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           1.80          # default=smallest_cutoff_vps
local.origin.ratio     3.00          # 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  3.0 3.0
 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              2.0           # default=1.0     
pcc.ratio.origin      10.0           # 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    30000.0            # 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
PAO.potential.charge  1.0            # default=0.0

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

 SCF=   1  Eeigen=-6522.0659579020412 (Hartree)  NormRD=62087.7195934754054
 SCF=   2  Eeigen=-6500.5982731849626 (Hartree)  NormRD=62410.7530586206340
 SCF=   3  Eeigen=-6501.3425399846119 (Hartree)  NormRD=62278.8448638592308
 SCF=   4  Eeigen=-6770.5014057689696 (Hartree)  NormRD=16025.0252066721114
 SCF=   5  Eeigen=-6820.6939383432500 (Hartree)  NormRD=2063.0475326192673
 SCF=   6  Eeigen=-6193.6861890734253 (Hartree)  NormRD=282.7395470321869
 SCF=   7  Eeigen=-5574.0912638784985 (Hartree)  NormRD=268.1948398234395
 SCF=   8  Eeigen=-6297.6804868591362 (Hartree)  NormRD= 65.4408029558476
 SCF=   9  Eeigen=-5965.1858577342782 (Hartree)  NormRD=  5.0915400946162
 SCF=  10  Eeigen=-5980.2191222481679 (Hartree)  NormRD=  0.4270715294586
 SCF=  11  Eeigen=-5962.8247426872422 (Hartree)  NormRD=  1.8555835922612
 SCF=  12  Eeigen=-5995.0038846153093 (Hartree)  NormRD=  0.1508681797584
 SCF=  13  Eeigen=-5986.6896594624850 (Hartree)  NormRD=  0.0551071486477
 SCF=  14  Eeigen=-5978.0270477203630 (Hartree)  NormRD=  0.0088756830606
 SCF=  15  Eeigen=-5973.4819223076920 (Hartree)  NormRD=  0.0031713015570
 SCF=  16  Eeigen=-5971.2667464801270 (Hartree)  NormRD=  0.0012694919866
 SCF=  17  Eeigen=-5971.1687334163107 (Hartree)  NormRD=  0.0003137175694
 SCF=  18  Eeigen=-5970.2415498219634 (Hartree)  NormRD=  0.0001694146241
 SCF=  19  Eeigen=-5971.2223069303909 (Hartree)  NormRD=  0.0002568895009
 SCF=  20  Eeigen=-5970.7345076003476 (Hartree)  NormRD=  0.0000035031011
 SCF=  21  Eeigen=-5970.6803255046889 (Hartree)  NormRD=  0.0000002193467
 SCF=  22  Eeigen=-5970.6759391402411 (Hartree)  NormRD=  0.0000000972637
 SCF=  23  Eeigen=-5970.6771396392032 (Hartree)  NormRD=  0.0000000220677
 SCF=  24  Eeigen=-5970.6785554688067 (Hartree)  NormRD=  0.0000000023518
 SCF=  25  Eeigen=-5970.6786764958788 (Hartree)  NormRD=  0.0000000002820
 SCF=  26  Eeigen=-5970.6793175139055 (Hartree)  NormRD=  0.0000000000804
 SCF=  27  Eeigen=-5970.6791765647749 (Hartree)  NormRD=  0.0000000000245
 SCF=  28  Eeigen=-5970.6791731509293 (Hartree)  NormRD=  0.0000000000233
 SCF=  29  Eeigen=-5970.6791729497891 (Hartree)  NormRD=  0.0000000000232
 SCF=  30  Eeigen=-5970.6791727495201 (Hartree)  NormRD=  0.0000000000232
 SCF=  31  Eeigen=-5970.6791725500407 (Hartree)  NormRD=  0.0000000000231
 SCF=  32  Eeigen=-5970.6791723514307 (Hartree)  NormRD=  0.0000000000230
 SCF=  33  Eeigen=-5970.6791721536019 (Hartree)  NormRD=  0.0000000000229
 SCF=  34  Eeigen=-5970.6791719566281 (Hartree)  NormRD=  0.0000000000229
 SCF=  35  Eeigen=-5970.6791717604683 (Hartree)  NormRD=  0.0000000000228
 SCF=  36  Eeigen=-5970.6791715651170 (Hartree)  NormRD=  0.0000000000227
 SCF=  37  Eeigen=-5970.6791713705679 (Hartree)  NormRD=  0.0000000000226
 SCF=  38  Eeigen=-5970.6791711768365 (Hartree)  NormRD=  0.0000000000226
 SCF=  39  Eeigen=-5970.6791709839117 (Hartree)  NormRD=  0.0000000000225
 SCF=  40  Eeigen=-5970.6791707917937 (Hartree)  NormRD=  0.0000000000224
 SCF=  41  Eeigen=-5970.6791706004797 (Hartree)  NormRD=  0.0000000000224
 SCF=  42  Eeigen=-5970.6791704099469 (Hartree)  NormRD=  0.0000000000223
 SCF=  43  Eeigen=-5970.6791702202390 (Hartree)  NormRD=  0.0000000000222
 SCF=  44  Eeigen=-5970.6791700313006 (Hartree)  NormRD=  0.0000000000222
 SCF=  45  Eeigen=-5970.6791698431507 (Hartree)  NormRD=  0.0000000000221
 SCF=  46  Eeigen=-5970.6791696558093 (Hartree)  NormRD=  0.0000000000220
 SCF=  47  Eeigen=-5970.6791694692365 (Hartree)  NormRD=  0.0000000000220
 SCF=  48  Eeigen=-5970.6791692834413 (Hartree)  NormRD=  0.0000000000219
 SCF=  49  Eeigen=-5970.6791690984346 (Hartree)  NormRD=  0.0000000000218
 SCF=  50  Eeigen=-5970.6791689142074 (Hartree)  NormRD=  0.0000000000218
 SCF=  51  Eeigen=-5970.6791687307523 (Hartree)  NormRD=  0.0000000000217
 SCF=  52  Eeigen=-5970.6791685480666 (Hartree)  NormRD=  0.0000000000216
 SCF=  53  Eeigen=-5970.6791683661559 (Hartree)  NormRD=  0.0000000000216
 SCF=  54  Eeigen=-5970.6791681850118 (Hartree)  NormRD=  0.0000000000215
 SCF=  55  Eeigen=-5970.6791680046181 (Hartree)  NormRD=  0.0000000000214
 SCF=  56  Eeigen=-5970.6791678250083 (Hartree)  NormRD=  0.0000000000214
 SCF=  57  Eeigen=-5970.6791676461307 (Hartree)  NormRD=  0.0000000000213
 SCF=  58  Eeigen=-5970.6791674680353 (Hartree)  NormRD=  0.0000000000212
 SCF=  59  Eeigen=-5970.6791672906720 (Hartree)  NormRD=  0.0000000000212
 SCF=  60  Eeigen=-5970.6791671140654 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1590.3800735300401    -1590.3800735300401
 n=  2  l=  0      -256.9249267508145     -256.9249267508145
 n=  2  l=  1      -224.0046733481479     -243.0387194586771
 n=  3  l=  0       -55.6863249507433      -55.6863249507433
 n=  3  l=  1       -45.9777925340518      -49.7735787805127
 n=  3  l=  2       -34.8549821347975      -35.6747912984140
 n=  4  l=  0       -11.0485462907315      -11.0485462907315
 n=  4  l=  1        -7.9944171141169       -8.8224780353282
 n=  4  l=  2        -4.1921906471310       -4.3380568744829
 n=  4  l=  3        -0.0547923992500       -0.0693823881213
 n=  5  l=  0        -1.4814092897397       -1.4814092897397
 n=  5  l=  1        -0.7749836986615       -0.8869963570898
 n=  6  l=  0        -0.1336165806504       -0.1336165806504


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

 Eeigen =    -5970.6791671140654
 Ekin   =    10454.6707728737420
 EHart  =     3747.6219303455809
 Exc    =     -217.0451210533288
 Eec    =   -23632.6162052652362
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -9647.3686230992425


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 138343.0449900448 138343.0449900448
<VPS> L=0, dif of log deris for semi local    = 133352.8436615304 133352.8436615304
<VPS> L=1, dif of log deris for all electrons = 1167.4367537505 2606.3047391964
<VPS> L=1, dif of log deris for semi local    =   56.3853966756  350.8467724917
<VPS> L=2, dif of log deris for all electrons =   14.6249332740    1.0042695592
<VPS> L=2, dif of log deris for semi local    =    0.0683480391    0.0043880300
<VPS> L=3, dif of log deris for all electrons = 2107.2244038669 9892.5366120269
<VPS> L=3, dif of log deris for semi local    = 1314.6558271580 4888.9512052067

<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
 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
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -2.33451054341413e+01   -5.70818367151448e+00 -5.70818367151448e+00  3.92125463465288e+00 3.92125463465288e+00  3.48620984251131e-04 3.75638356157688e-04  8.49623403630720e-04 9.00964441062571e-04  1.37212197769086e-03 1.44520268527823e-03  1.88767048455362e-03 1.97953731826019e-03  2.12327094304763e-08 2.16878209230273e-08  4.78942298296287e-08 5.22074049773923e-08  8.26515607140961e-08 9.20601965414520e-08  1.25527694664049e-07 1.40735828239250e-07  1.41626301225972e-11 1.43602912031562e-11  3.84789265724057e-11 5.70179560746746e-11
-9.98678778778779e+00 4.60037433419227e-05  -2.33451054341413e+01   -5.70818367491879e+00 -5.70818367491879e+00  3.92125463513724e+00 3.92125463513724e+00  3.53257601218690e-04 3.80634300907344e-04  8.60923292241253e-04 9.12947159267981e-04  1.39037103420445e-03 1.46442370637331e-03  1.91277627391658e-03 2.00586492541240e-03  2.18012501541054e-08 2.22685480056535e-08  4.91766766211852e-08 5.36053441291298e-08  8.48646922172645e-08 9.45252597469261e-08  1.28888905186686e-07 1.44504261557034e-07  1.47352627923650e-11 1.49409158342209e-11  4.00347315182255e-11 5.93233431011946e-11
-9.97357557557558e+00 4.66155875689986e-05  -2.33451054341413e+01   -5.70818367841430e+00 -5.70818367841430e+00  3.92125463563466e+00 3.92125463563466e+00  3.57955884631864e-04 3.85696691118723e-04  8.72373468005412e-04 9.25089246178169e-04  1.40886280096543e-03 1.48390036472732e-03  1.93821596724566e-03 2.03254268655980e-03  2.23850144908493e-08 2.28648250112089e-08  5.04934630351897e-08 5.50407154012563e-08  8.71370839569986e-08 9.70563290747433e-08  1.32340117650215e-07 1.48373600875960e-07  1.53310485184802e-11 1.55450166578023e-11  4.16534417787373e-11 6.17219430313789e-11
-9.96036336336336e+00 4.72355692503556e-05  -2.33451054341413e+01   -5.70818368200341e+00 -5.70818368200341e+00  3.92125463614536e+00 3.92125463614536e+00  3.62716654646938e-04 3.90826410508447e-04  8.83975929724201e-04 9.37392821377672e-04  1.42760050599079e-03 1.50363606028496e-03  1.96399400542328e-03 2.05957525870825e-03  2.29844100779901e-08 2.34770683144578e-08  5.18455085715171e-08 5.65145211003664e-08  8.94703227236071e-08 9.96551719474012e-08  1.35883742004641e-07 1.52346548120189e-07  1.59509234403568e-11 1.61735428785756e-11  4.33376007823485e-11 6.42175247097005e-11
-9.94715115115115e+00 4.78637966131523e-05  -2.33451054341413e+01   -5.70818368568863e+00 -5.70818368568863e+00  3.92125463666972e+00 3.92125463666972e+00  3.67540742328178e-04 3.96024354546462e-04  8.95732702782441e-04 9.49860032641256e-04  1.44658742022975e-03 1.52363423820980e-03  1.99011488839514e-03 2.08696736080125e-03  2.35998554679683e-08 2.41057054392837e-08  5.32337573511643e-08 5.80277903714631e-08  9.18660377963199e-08 1.02323603113043e-07  1.39522252730350e-07 1.56425877562344e-07  1.65958615480138e-11 1.68274820800594e-11  4.50898547950050e-11 6.68140093649826e-11
-9.93393893893894e+00 4.85003793239554e-05  -2.33451054341413e+01   -5.70818368947259e+00 -5.70818368947259e+00  3.92125463720817e+00 3.92125463720817e+00  3.72428989792904e-04 4.01291430612361e-04  9.07645839502330e-04 9.62493056308832e-04  1.46582685813482e-03 1.54389838948563e-03  2.01658317595564e-03 2.11472377454370e-03  2.42317804206548e-08 2.47511753572252e-08  5.46591787755206e-08 5.95815799165993e-08  9.43259020809983e-08 1.05063485912679e-07  1.43258190566009e-07 1.60614437760762e-07  1.72668762124627e-11 1.75078617764121e-11  4.69129570781876e-11 6.95154767717079e-11
-9.92072672672673e+00 4.91454285078836e-05  -2.33451054341413e+01   -5.70818369335784e+00 -5.70818369335784e+00  3.92125463776102e+00 3.92125463776102e+00  3.77382250358494e-04 4.06628558153773e-04  9.19717419501698e-04 9.75294097665359e-04  1.48532217824026e-03 1.56443205152594e-03  2.04340348854386e-03 2.14284934523656e-03  2.48806262034471e-08 2.54139287940057e-08  5.61227682032911e-08 6.11769747327627e-08  9.68516332783080e-08 1.07876733581337e-07  1.47094164282741e-07 1.64915153548610e-07  1.79650217779917e-11 1.82157510269060e-11  4.88097722150168e-11 7.23261716604256e-11
-9.90751451451452e+00 4.97990567680065e-05  -2.33451054341413e+01   -5.70818369734716e+00 -5.70818369734716e+00  3.92125463832866e+00 3.92125463832866e+00  3.82401388691346e-04 4.12036668846869e-04  9.31949550057048e-04 9.88265391325837e-04  1.50507678374848e-03 1.58523880879139e-03  2.07058050805023e-03 2.17134898262278e-03  2.55468458994038e-08 2.60944285442712e-08  5.76255476455482e-08 6.28150888695208e-08  9.94449950831768e-08 1.10765310584061e-07  1.51032852505804e-07 1.69331028076282e-07  1.86913952188226e-11 1.89522621156914e-11  5.07832806112898e-11 7.52505103873744e-11
-9.89430230230230e+00 5.04613782050006e-05  -2.33451054341412e+01   -5.70818370144332e+00 -5.70818370144332e+00  3.92125463891155e+00 3.92125463891155e+00  3.87487280957816e-04 4.17516706759006e-04  9.44344366471404e-04 1.00140920162537e-03  1.52509412312405e-03 1.60632229341553e-03  2.09811897863371e-03 2.20022766174422e-03  2.62309047236270e-08 2.67931497947556e-08  5.91685664793910e-08 6.44970662069499e-08  1.02107798416364e-07 1.13731233987679e-07  1.55077005585058e-07 1.73865144908455e-07  1.94471378627504e-11 1.97185522995499e-11  5.28365831784903e-11 7.82930878737546e-11
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3.17257557557557e+00 2.38688813640294e+01  -5.86537751201246e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -8.64919072604452e-17 -1.09972637167840e-17  1.39209194153235e-16 1.77396692890097e-17  -1.86963272171569e-16 -2.36519561133653e-17  2.30521145829089e-16 2.89568750256407e-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
3.18578778778779e+00 2.41863346017104e+01  -5.78839259002387e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.81912224365442e-17 -7.19751968055967e-18  9.36592308457808e-17 1.16103255413984e-17  -1.25788241185310e-16 -1.54798599734329e-17  1.55094362501666e-16 1.89519184025691e-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
3.19900000000000e+00 2.45080099290896e+01  -5.71241811914755e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.88602948592688e-17 -4.67397878354690e-18  6.25460291471884e-17 7.53960882453958e-18  -8.40020894788824e-17 -1.00524596879927e-17  1.03573175500767e-16 1.23072138254786e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.14615115115115e+00 2.32464202201044e+01  9.55965822872434e-18
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3.18578778778779e+00 2.41863346017104e+01  3.62322772209362e-18
3.19900000000000e+00 2.45080099290896e+01  2.60994922222036e-18
density.PCC>