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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Al_CA13S
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Al_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             13
max.occupied.N           3
total.electron        13.0
valence.electron       3.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  1.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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  0.700         # 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              4
<pseudo.NandL
 0  3  0  2.20  0.0  
 1  3  1  2.10  0.0
 2  3  2  1.40  0.0
 3  4  1  1.92 -0.11
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           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.50          # 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             70          # default=50
<log.deri.R
 0  2.8 2.8
 1  3.5 3.5 
 2  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              0.4           # default=1.0     
pcc.ratio.origin       3.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # 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       50.000           # default=20.000 (Hartree)
num.of.partition     2200            # 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       -55.2701155016322      -55.2701155016322
 n=  2  l=  0        -3.9486210890558       -3.9486210890558
 n=  2  l=  1        -2.5546848840879       -2.5708879712357
 n=  3  l=  0        -0.2878654645977       -0.2878654645977
 n=  3  l=  1        -0.1022356889832       -0.1028605644055


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

 Eeigen =     -134.4924708032362
 Ekin   =      242.0540714005596
 EHart  =      112.8933851091047
 Exc    =      -17.4806317117192
 Eec    =     -579.2409303971824
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -241.7741055992373


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   84.3926772331   84.3926772331
<VPS> L=0, dif of log deris for semi local    = 16353.8499254310 16353.8499254310
<VPS> L=1, dif of log deris for all electrons = 2420.4557171795 7425.1996722347
<VPS> L=1, dif of log deris for semi local    = 3796.2511726823 9859.0985624620
<VPS> L=2, dif of log deris for all electrons =   12.3049601628   11.7819527654
<VPS> L=2, dif of log deris for semi local    =    6.3723480634    5.9935936142

<project.energies
10
 0    1.00000000000000e+00   1.00000000000000e+00
 0    1.00000000000000e+00   1.00000000000000e+00
 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
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -5.00212347107411e+00   2.49814082345785e+00 2.49814082345785e+00  4.90684760093052e+00 4.90684760093052e+00  6.54817435236374e+00 6.54817435236374e+00  9.33208414645140e+00 9.33208414645140e+00  1.06037423607812e-02 1.07553096944378e-02  6.34372871385106e-04 6.43904891271588e-04  -2.34971495391551e-06 -2.35129165083544e-06  5.52760322795770e-06 5.53088959671608e-06  -9.12143163210747e-06 -9.12659098634816e-06  1.30379449657882e-05 1.30451086253377e-05
-7.97695591182365e+00 3.43282816780958e-04  -5.00212347107411e+00   2.49814082904294e+00 2.49814082904294e+00  4.90684761223645e+00 4.90684761223645e+00  6.54817436838034e+00 6.54817436838034e+00  9.33208417163812e+00 9.33208417163812e+00  1.08509297606897e-02 1.10060303669119e-02  6.49161272329472e-04 6.58915497108077e-04  -2.46054333766202e-06 -2.46219440222113e-06  5.78832222699313e-06 5.79176360302017e-06  -9.55165978356539e-06 -9.55706248767469e-06  1.36529022627755e-05 1.36604038087206e-05
-7.95391182364729e+00 3.51285307200643e-04  -5.00212347107411e+00   2.49814083489441e+00 2.49814083489441e+00  4.90684762409274e+00 4.90684762409274e+00  6.54817438520651e+00 6.54817438520651e+00  9.33208419816956e+00 9.33208419816956e+00  1.11038792660440e-02 1.12625955103483e-02  6.64294423940168e-04 6.74276033412659e-04  -2.57659913368738e-06 -2.57832807356319e-06  6.06133848820046e-06 6.06494218268026e-06  -1.00021803891737e-05 -1.00078379211660e-05  1.42968650829600e-05 1.43047204522930e-05
-7.93086773547094e+00 3.59474348912110e-04  -5.00212347107411e+00   2.49814084102474e+00 2.49814084102474e+00  4.90684763652496e+00 4.90684763652496e+00  6.54817440287919e+00 6.54817440287919e+00  9.33208422610550e+00 9.33208422610550e+00  1.13627251837466e-02 1.15251413516608e-02  6.79780363539370e-04 6.89994658245662e-04  -2.69812890185134e-06 -2.69993939016694e-06  6.34723203302175e-06 6.35100570198274e-06  -1.04739505772889e-05 -1.04798749565589e-05  1.49712015214936e-05 1.49794274029017e-05
-7.90782364729459e+00 3.67854290734620e-04  -5.00212347107411e+00   2.49814084744704e+00 2.49814084744704e+00  4.90684764955989e+00 4.90684764955989e+00  6.54817442143714e+00 6.54817442143714e+00  9.33208425550879e+00 9.33208425550879e+00  1.16276049503775e-02 1.17938072921944e-02  6.95627315856188e-04 7.06079719888149e-04  -2.82539083142473e-06 -2.82728671455227e-06  6.64661024058673e-06 6.65056190116691e-06  -1.09679726208365e-05 -1.09741764336935e-05  1.56773442020336e-05 1.56859580713543e-05
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3.45291182364729e+00 3.15922495671375e+01  -9.49599993949320e-02   -2.74656155707732e-18 -2.74656155707732e-18  5.15695076060046e-18 5.15695076060046e-18  -9.27288948500650e-18 -9.27288948500650e-18  2.57694655106790e-17 2.57694655106790e-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
3.47595591182365e+00 3.23287171738416e+01  -9.27967535350011e-02   -1.50003061881998e-18 -1.50003061881998e-18  2.81646119100917e-18 2.81646119100917e-18  -5.06437515945664e-18 -5.06437515945664e-18  1.40739562414773e-17 1.40739562414773e-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
3.49900000000000e+00 3.30823530589417e+01  -9.06827877106963e-02   -8.08623152665079e-19 -8.08623152665079e-19  1.51827282537520e-18 1.51827282537520e-18  -2.73005827216787e-18 -2.73005827216787e-18  7.58686301925861e-18 7.58686301925861e-18  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            **
***********************************************************
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2.76158917835671e+00 1.58249716784418e+01  1.03910886234108e-14
2.78463326653307e+00 1.61938779506404e+01  7.05449559511744e-15
2.80767735470942e+00 1.65713840383985e+01  4.75175884616903e-15
2.83072144288577e+00 1.69576904176450e+01  3.17506096161070e-15
2.85376553106212e+00 1.73530022377347e+01  2.10418217075505e-15
2.87680961923848e+00 1.77575294303930e+01  1.38283695263748e-15
2.89985370741483e+00 1.81714868212014e+01  9.01023362830158e-16
2.92289779559118e+00 1.85950942436809e+01  5.81966191595272e-16
2.94594188376753e+00 1.90285766560358e+01  3.72540309334490e-16
2.96898597194389e+00 1.94721642606182e+01  2.36307584408048e-16
2.99203006012024e+00 1.99260926261780e+01  1.48499067896170e-16
3.01507414829659e+00 2.03906028129622e+01  9.24319064314592e-17
3.03811823647295e+00 2.08659415007313e+01  5.69744556207797e-17
3.06116232464930e+00 2.13523611197589e+01  3.47699420516565e-17
3.08420641282565e+00 2.18501199848860e+01  2.10037110590988e-17
3.10725050100200e+00 2.23594824326999e+01  1.25561485965125e-17
3.13029458917836e+00 2.28807189619112e+01  7.42647061801501e-18
3.15333867735471e+00 2.34141063770030e+01  4.34478711489634e-18
3.17638276553106e+00 2.39599279352285e+01  2.51365707116651e-18
3.19942685370741e+00 2.45184734970367e+01  1.43775049468638e-18
3.22247094188377e+00 2.50900396800028e+01  8.12805054875140e-19
3.24551503006012e+00 2.56749300163485e+01  4.54042870429387e-19
3.26855911823647e+00 2.62734551141340e+01  2.50549659442268e-19
3.29160320641282e+00 2.68859328222071e+01  1.36537706301206e-19
3.31464729458918e+00 2.75126883989982e+01  7.34589294180371e-20
3.33769138276553e+00 2.81540546852497e+01  3.90064532530985e-20
3.36073547094188e+00 2.88103722807726e+01  2.04358499319802e-20
3.38377955911824e+00 2.94819897253228e+01  1.05604609955220e-20
3.40682364729459e+00 3.01692636836948e+01  5.38089830849492e-21
3.42986773547094e+00 3.08725591351295e+01  2.70233859687293e-21
3.45291182364729e+00 3.15922495671375e+01  1.33703204912047e-21
3.47595591182365e+00 3.23287171738416e+01  6.51345500104168e-22
3.49900000000000e+00 3.30823530589417e+01  3.12174339472286e-22
density.PCC>