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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ag_CA11
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ag_CA11      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             47
max.occupied.N            5
total.electron        47.0
valence.electron      17.0 
<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   1.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # 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        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  0.400         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-14        # default=1.0e-9

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

vps.type               MBK          # BHS|TM        
number.vps              6
<pseudo.NandL
 0  4  1  1.00   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.40   1.7
 3  5  0  2.30   0.0
 4  5  1  2.40   0.3
 5  6  0  3.00   0.0
pseudo.NandL> 
Blochl.projector.num    3            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.60          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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             20          # default=50
<log.deri.R
 0  3.0 3.0
 1  3.0 3.0 
 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              0.20          # default=1.0     
pcc.ratio.origin       5.5           # 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     1200            # 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      -928.3443337897822     -928.3443337897822
 n=  2  l=  0      -136.5956136673787     -136.5956136673787
 n=  2  l=  1      -120.5604061200105     -126.9801344263205
 n=  3  l=  0       -25.0107700598421      -25.0107700598421
 n=  3  l=  1       -20.0561266701975      -21.1886226176084
 n=  3  l=  2       -13.0400459772909      -13.2679905413881
 n=  4  l=  0        -3.4821004773442       -3.4821004773442
 n=  4  l=  1        -2.0884631411822       -2.2773443937212
 n=  4  l=  2        -0.2706418457327       -0.2910969466434
 n=  5  l=  0        -0.1734972425350       -0.1734972425350


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

 Eeigen =    -3200.8413018936262
 Ekin   =     5580.9102403634888
 EHart  =     2166.1495770397764
 Exc    =     -144.8278325642439
 Eec    =   -12922.0121424959834
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5319.7801576569618


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1261.9222447869 1261.9222447869
<VPS> L=0, dif of log deris for semi local    = 23968.9788974708 23968.9788974708
<VPS> L=1, dif of log deris for all electrons =    0.0003707338    0.0557533119
<VPS> L=1, dif of log deris for semi local    =    0.6329193385    4.4806419077
<VPS> L=2, dif of log deris for all electrons =    0.0640160569    0.0153528135
<VPS> L=2, dif of log deris for semi local    =    0.0442325718    0.0045867008
<VPS> L=3, dif of log deris for all electrons = 956498.5915927498 641342.4787108611
<VPS> L=3, dif of log deris for semi local    = 1285006.7883946595 610485.3513056701

<project.energies
10
 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
 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
-9.00000000000000e+00 1.23409804086680e-04  -2.12495989604091e+01   -1.39586271109518e+00 -1.39586271109518e+00  1.88245149685454e+00 1.88245149685454e+00  -2.32484795542733e-03 -2.02865313245012e-03  -5.00702273818598e-02 1.31644372247887e-02  -4.16020318902272e-07 -4.30947662073402e-07  8.13005263354680e-07 8.39770610601258e-07  -1.27756496228141e-06 -1.31810990812442e-06  -2.92633203741638e-10 -2.93876727096919e-10  7.03131093605196e-10 7.05667697297788e-10  -1.25343268096966e-09 -1.25764025690464e-09
-8.97555310621243e+00 1.26463970795229e-04  -2.12495989604091e+01   -1.39586275644834e+00 -1.39586275644834e+00  1.88245149958548e+00 1.88245149958548e+00  -2.38238368246309e-03 -2.07885858063053e-03  -5.13093732944335e-02 1.34902328028850e-02  -4.36866601502746e-07 -4.52541936052041e-07  8.53743988421449e-07 8.81850515322216e-07  -1.34158221986545e-06 -1.38415882462624e-06  -3.14901735590486e-10 -3.16239887438930e-10  7.56637315519337e-10 7.59366947339282e-10  -1.34881524576608e-09 -1.35334300593187e-09
-8.95110621242485e+00 1.29593722538150e-04  -2.12495989604091e+01   -1.39586280407415e+00 -1.39586280407415e+00  1.88245150245328e+00 1.88245150245328e+00  -2.44134331314215e-03 -2.13030652152831e-03  -5.25791857582059e-02 1.38240912143062e-02  -4.58757466459610e-07 -4.75218273342226e-07  8.96524082389399e-07 9.26038993855841e-07  -1.40880730578815e-06 -1.45351737346978e-06  -3.38864837612777e-10 -3.40304818905932e-10  8.14215204494235e-10 8.17152553317368e-10  -1.45145614487400e-09 -1.45632845435388e-09
-8.92665931863727e+00 1.32800929906659e-04  -2.12495989604091e+01   -1.39586285408648e+00 -1.39586285408648e+00  1.88245150546479e+00 1.88245150546479e+00  -2.50176208645217e-03 -2.18302770454767e-03  -5.38804237110183e-02 1.41662119985971e-02  -4.81745256545538e-07 -4.99030894842405e-07  9.41447835810844e-07 9.72441704312057e-07  -1.47940096048302e-06 -1.52635139636518e-06  -3.64651461640095e-10 -3.66201021300832e-10  8.76174602478034e-10 8.79335474960615e-10  -1.56190771629191e-09 -1.56715079428062e-09
-8.90221242484970e+00 1.36087509785682e-04  -2.12495989604091e+01   -1.39586290660493e+00 -1.39586290660493e+00  1.88245150862723e+00 1.88245150862723e+00  -2.56367611348079e-03 -2.23705364008305e-03  -5.52138648727937e-02 1.45167996334783e-02  -5.05884937366602e-07 -5.24036738395042e-07  9.88622664894455e-07 1.02116959920140e-06  -1.55353197889250e-06 -1.60283504515033e-06  -3.92400372360478e-10 -3.94067848982000e-10  9.42848929482963e-10 9.46250335121478e-10  -1.68076432932080e-09 -1.68640639021697e-09
-8.87776553106212e+00 1.39455426499535e-04  -2.12495989604091e+01   -1.39586296175503e+00 -1.39586296175503e+00  1.88245151194815e+00 1.88245151194815e+00  -2.62712239899655e-03 -2.29241661835217e-03  -5.65803062103409e-02 1.48760636570528e-02  -5.31234228789279e-07 -5.50295594929396e-07  1.03816136834569e-06 1.07233919073102e-06  -1.63137761406967e-06 -1.68315119820136e-06  -4.22260894047979e-10 -4.24055260766002e-10  1.01459697780674e-09 1.01825722047052e-09  -1.80866558302271e-09 -1.81473698825802e-09
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-8.82887174348697e+00 1.46443371999250e-04  -2.12495989604091e+01   -1.39586308048439e+00 -1.39586308048439e+00  1.88245151909759e+00 1.88245151909759e+00  -2.75876436622125e-03 -2.40728687935104e-03  -5.94154763840351e-02 1.56214850790835e-02  -5.85807129198854e-07 -6.06826641046234e-07  1.14481013743357e-06 1.18249899651992e-06  -1.79896660168264e-06 -1.85605880886391e-06  -4.88971747819342e-10 -4.91049597416160e-10  1.17488800049198e-09 1.17912650629090e-09  -2.09440747052462e-09 -2.10143806621292e-09
-8.80442484969940e+00 1.50067577343047e-04  -2.12495989604091e+01   -1.39586314434755e+00 -1.39586314434755e+00  1.88245152294321e+00 1.88245152294321e+00  -2.82703872767845e-03 -2.46686281772445e-03  -6.08858997342012e-02 1.60080879982984e-02  -6.15161226259187e-07 -6.37234000781409e-07  1.20217520860945e-06 1.24175261148123e-06  -1.88911067245818e-06 -1.94906370205795e-06  -5.26181068755847e-10 -5.28417036631653e-10  1.26429354348808e-09 1.26885458718440e-09  -2.25378575742489e-09 -2.26135136088562e-09
-8.77997795591182e+00 1.53781475133792e-04  -2.12495989604091e+01   -1.39586321141082e+00 -1.39586321141082e+00  1.88245152698155e+00 1.88245152698155e+00  -2.89700275414336e-03 -2.52791315115259e-03  -6.23927133008927e-02 1.64042586139862e-02  -6.45986222074983e-07 -6.69165037005863e-07  1.26241477496914e-06 1.30397535429802e-06  -1.98377175482875e-06 -2.04672895923862e-06  -5.66221910178716e-10 -5.68628028671710e-10  1.36050258678221e-09 1.36541071256567e-09  -2.42529226571646e-09 -2.43343358947468e-09
-8.75553106212425e+00 1.57587285095337e-04  -2.12495989604091e+01   -1.39586328183462e+00 -1.39586328183462e+00  1.88245153122225e+00 1.88245153122225e+00  -2.96869826169823e-03 -2.59047436818738e-03  -6.39368176700714e-02 1.68102337077504e-02  -6.78355821620176e-07 -7.02696099322399e-07  1.32567287401743e-06 1.36931600440460e-06  -2.08317619081565e-06 -2.14928810564339e-06  -6.09309742504041e-10 -6.11898959578074e-10  1.46403285681927e-09 1.46931447662045e-09  -2.60984991751819e-09 -2.61861077220267e-09
-8.73108416833667e+00 1.61487281885631e-04  -2.12495989604091e+01   -1.39586335578730e+00 -1.39586335578730e+00  1.88245153567547e+00 1.88245153567547e+00  -3.04216810129385e-03 -2.65458386040352e-03  -6.55191357151515e-02 1.72262559210012e-02  -7.12347423135950e-07 -7.37907363120212e-07  1.39210076080414e-06 1.43793079639264e-06  -2.18756166416395e-06 -2.25698636817571e-06  -6.55676432814126e-10 -6.58462681735125e-10  1.57544147750675e-09 1.58112501312668e-09  -2.80845186661216e-09 -2.81787939671196e-09
-8.70663727454910e+00 1.65483796456247e-04  -2.12495989604091e+01   -1.39586343344570e+00 -1.39586343344570e+00  1.88245154035185e+00 1.88245154035185e+00  -3.11745618436141e-03 -2.72027994474660e-03  -6.71406131485423e-02 1.76525738999676e-02  -7.48042303195834e-07 -7.74883021280360e-07  1.46185726958642e-06 1.50998379357992e-06  -2.29717776866207e-06 -2.37008126176086e-06  -7.05571492595496e-10 -7.08569766910044e-10  1.69532796824558e-09 1.70144400430091e-09  -3.02216684286625e-09 -3.03231178042769e-09
-8.68219038076152e+00 1.69579217445540e-04  -2.12495989604091e+01   -1.39586351499551e+00 -1.39586351499551e+00  1.88245154526256e+00 1.88245154526256e+00  -3.19460750905596e-03 -2.78760188643410e-03  -6.88022190868401e-02 1.80894424442970e-02  -7.85525811044177e-07 -8.13711485487349e-07  1.53510919361346e-06 1.58564728029817e-06  -2.41228660493930e-06 -2.48884320508359e-06  -7.59263420426041e-10 -7.62489854645621e-10  1.82433747010214e-09 1.83091891860908e-09  -3.25214490335136e-09 -3.26306184098054e-09
-8.65774348697395e+00 1.73775992606291e-04  -2.12495989604091e+01   -1.39586360063172e+00 -1.39586360063172e+00  1.88245155041936e+00 1.88245155041936e+00  -3.27366818715140e-03 -2.85658992242333e-03  -7.05049466300017e-02 1.85371226593318e-02  -8.24887572672667e-07 -8.54485597628176e-07  1.61203168394174e-06 1.66510217383782e-06  -2.53316340716794e-06 -2.61355616717927e-06  -8.17041146836674e-10 -8.20513103261736e-10  1.96316421748243e-09 1.97024649496501e-09  -3.49962362110149e-09 -3.51137130574150e-09
-8.63329659318637e+00 1.78076630268681e-04  -2.12495989604091e+01   -1.39586369055908e+00 -1.39586369055908e+00  1.88245155583457e+00 1.88245155583457e+00  -3.35468547160088e-03 -2.92728528545980e-03  -7.22498134548519e-02 1.89958821121543e-02  -8.66221705122885e-07 -8.97302851784331e-07  1.69280866823442e-06 1.74853845703500e-06  -2.66009720116886e-06 -2.74451834642517e-06  -8.79215589122691e-10 -8.82951751273774e-10  2.11255527399038e-09 2.12017649206608e-09  -3.76593474482024e-09 -3.77857639388399e-09
-8.60884969939880e+00 1.82483700839471e-04  -2.12495989604091e+01   -1.39586378499266e+00 -1.39586378499266e+00  1.88245156152114e+00 1.88245156152114e+00  -3.43770778477740e-03 -2.99973022872120e-03  -7.40378624232749e-02 1.94659949914917e-02  -9.09627041527263e-07 -9.42265627347508e-07  1.77763329054618e-06 1.83615563253464e-06  -2.79339149549357e-06 -2.88204288355483e-06  -9.46121324471624e-10 -9.50141797630309e-10  2.27331455257376e-09 2.28151572304219e-09  -4.05251136537094e-09 -4.06611500693068e-09
-8.58440280561122e+00 1.86999838338283e-04  -2.12495989604091e+01   -1.39586388415818e+00 -1.39586388415818e+00  1.88245156749268e+00 1.88245156749268e+00  -3.52278474741525e-03 -3.07396805107087e-03  -7.58701622054539e-02 1.99477422715788e-02  -9.55207367426576e-07 -9.89481433816471e-07  1.86670837314518e-06 1.92816319981639e-06  -2.93336500713582e-06 -3.02645861040091e-06  -1.01811839041116e-09 -1.02244480981190e-09  2.44630714159132e-09 2.45513239712951e-09  -4.36089562761552e-09 -4.37553446647985e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.41669939879760e+00 1.12088024067842e+01  3.42326238589763e-13
2.44114629258517e+00 1.14861997449201e+01  2.34503666323353e-13
2.46559318637275e+00 1.17704621593069e+01  1.59312977793674e-13
2.49004008016032e+00 1.20617595480132e+01  1.07316214365161e-13
2.51448697394790e+00 1.23602660137734e+01  7.16656213652942e-14
2.53893386773547e+00 1.26661599680460e+01  4.74355909831868e-14
2.56338076152305e+00 1.29796242376465e+01  3.11142996606335e-14
2.58782765531062e+00 1.33008461740193e+01  2.02204117769751e-14
2.61227454909820e+00 1.36300177652139e+01  1.30167838124874e-14
2.63672144288577e+00 1.39673357506328e+01  8.29866000983614e-15
2.66116833667335e+00 1.43130017386184e+01  5.23850001220803e-15
2.68561523046092e+00 1.46672223269502e+01  3.27342110852716e-15
2.71006212424850e+00 1.50302092263250e+01  2.02437538201043e-15
2.73450901803607e+00 1.54021793868913e+01  1.23871010375453e-15
2.75895591182365e+00 1.57833551279168e+01  7.49773085733313e-16
2.78340280561122e+00 1.61739642706641e+01  4.48807779141321e-16
2.80784969939880e+00 1.65742402745547e+01  2.65611438318867e-16
2.83229659318637e+00 1.69844223767035e+01  1.55371424308287e-16
2.85674348697395e+00 1.74047557349061e+01  8.98074018767272e-17
2.88119038076152e+00 1.78354915741645e+01  5.12796234318119e-17
2.90563727454910e+00 1.82768873368397e+01  2.89161670107722e-17
2.93008416833667e+00 1.87292068365197e+01  1.60978415735236e-17
2.95453106212425e+00 1.91927204156958e+01  8.84483420594352e-18
2.97897795591182e+00 1.96677051073412e+01  4.79476329479933e-18
3.00342484969940e+00 2.01544448004876e+01  2.56363697860911e-18
3.02787174348697e+00 2.06532304099010e+01  1.35148210077835e-18
3.05231863727455e+00 2.11643600499547e+01  7.02226212583945e-19
3.07676553106212e+00 2.16881392128074e+01  3.59501939113034e-19
3.10121242484970e+00 2.22248809509891e+01  1.81268879533692e-19
3.12565931863728e+00 2.27749060645070e+01  8.99868752176645e-20
3.15010621242485e+00 2.33385432925810e+01  4.39644065586340e-20
3.17455310621243e+00 2.39161295101248e+01  2.11313845233355e-20
3.19900000000000e+00 2.45080099290896e+01  9.98828856067654e-21
density.PCC>