File: Sn_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Sn_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Sn_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             50
max.occupied.N            5
total.electron        50.0
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  0.0
 5   2.0  2.0   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  0.700         # 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  2  1.40  0.0 
 1  4  3  1.20  0.0 
 2  5  0  2.00  0.0 
 3  5  1  2.00  0.0
 4  6  0  2.70 -0.2
 5  6  1  2.60  0.2
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     2.20          # 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  3.3 3.3
 1  3.3 3.3
 2  3.3 3.3
 3  3.3 3.3
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              0.3           # default=1.0     
pcc.ratio.origin      10.0           # 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     2000            # 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     -1063.3615107741230    -1063.3615107741230
 n=  2  l=  0      -160.4110988694911     -160.4110988694911
 n=  2  l=  1      -141.4456224559152     -149.8954633774472
 n=  3  l=  0       -30.9354678655208      -30.9354678655208
 n=  3  l=  1       -25.1085610000730      -26.6509040839863
 n=  3  l=  2       -17.1891428918441      -17.5071704964572
 n=  4  l=  0        -4.8960306933636       -4.8960306933636
 n=  4  l=  1        -3.1940212368632       -3.4709060701631
 n=  4  l=  2        -0.9246581994094       -0.9626412707056
 n=  5  l=  0        -0.3845811819005       -0.3845811819005
 n=  5  l=  1        -0.1292691623000       -0.1454718257260


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

 Eeigen =    -3752.4666187222497
 Ekin   =     6530.3878839361214
 EHart  =     2484.1048325239412
 Exc    =     -164.1962835537625
 Eec    =   -15037.7124410497672
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -6187.4160081434675


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.4509188690    2.4509188690
<VPS> L=0, dif of log deris for semi local    = 162307.2405151946 162307.2405151946
<VPS> L=1, dif of log deris for all electrons = 4608.2515774161    0.1545991480
<VPS> L=1, dif of log deris for semi local    = 1299727.1697440003   11.5313333839
<VPS> L=2, dif of log deris for all electrons =    0.0813849895 1866850.5334521877
<VPS> L=2, dif of log deris for semi local    =    2.4180498246 125431.5104332874
<VPS> L=3, dif of log deris for all electrons =    0.0105063380    0.0102330443
<VPS> L=3, dif of log deris for semi local    =    0.5817913926    0.9064791281

<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
-9.00000000000000e+00 1.23409804086680e-04  -2.05230270411684e+01   -2.21976494224226e+00 -2.21976494224226e+00  2.52114187414633e+00 2.52114187414633e+00  3.81243863573709e-03 2.88968595302617e-03  2.38108808496553e-04 3.00613374348724e-04  -7.30977217369392e-07 -7.61067696364576e-07  1.42489863574898e-06 1.47797616944789e-06  -2.15106159428733e-06 -2.22565953603114e-06  2.65068392931112e-06 2.74580186679868e-06  -5.59048923546319e-10 -5.61813612140351e-10  1.39300212799278e-09 1.39866096691302e-09  -2.47945973005273e-09 -2.48844437614527e-09  3.72291028842517e-09 3.73559628265730e-09
-8.97555310621243e+00 1.26463970795229e-04  -2.05230270411684e+01   -2.21976500459410e+00 -2.21976500459410e+00  2.52114187755366e+00 2.52114187755366e+00  3.90678941423161e-03 2.96120031293625e-03  2.44001572484219e-04 3.08053010362462e-04  -7.67605614760519e-07 -7.99203891785222e-07  1.49629860859119e-06 1.55203579422286e-06  -2.25884872773195e-06 -2.33718468339444e-06  2.78350654262867e-06 2.88339072655826e-06  -6.01590912984276e-10 -6.04565986298144e-10  1.49900551932303e-09 1.50509497934087e-09  -2.66813937006616e-09 -2.67780772145720e-09  4.00621288232932e-09 4.01986424363013e-09
-8.95110621242485e+00 1.29593722538150e-04  -2.05230270411684e+01   -2.21976507007037e+00 -2.21976507007037e+00  2.52114188113177e+00 2.52114188113177e+00  4.00347519431066e-03 3.03448451647157e-03  2.50040172118101e-04 3.15676764155559e-04  -8.06069417435029e-07 -8.39251046447190e-07  1.57127634886794e-06 1.62980645841296e-06  -2.37203694580515e-06 -2.45429822279719e-06  2.92298473859243e-06 3.02787399987826e-06  -6.47370223407611e-10 -6.50571691102819e-10  1.61307545873439e-09 1.61962830885498e-09  -2.87117697890439e-09 -2.88158106356581e-09  4.31107397513019e-09 4.32576416510767e-09
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2.85674348697395e+00 1.74047557349061e+01  -8.04377850083981e-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  1.23525790924563e-18 7.60409561344906e-19  2.68437391924954e-18 1.66457014337020e-18  3.97771591704019e-18 2.48625029222282e-18  5.10012162885044e-18 3.21725964698492e-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
2.88119038076152e+00 1.78354915741645e+01  -7.84951731852431e-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  5.68346749637950e-19 3.45743105445829e-19  1.23509040068786e-18 7.56846938527127e-19  1.83016184123769e-18 1.13044855345356e-18  2.34658484918944e-18 1.46282395370837e-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
2.90563727454910e+00 1.82768873368397e+01  -7.65994763872071e-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  2.56828542372877e-19 1.54349552440249e-19  5.58121369527567e-19 3.37877990980443e-19  8.27026448513537e-19 5.04664370961147e-19  1.06039131340012e-18 6.53046193572080e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93008416833667e+00 1.87292068365197e+01  -7.47495615934166e-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  1.13936345271014e-19 6.76261779921862e-20  2.47598293769801e-19 1.48036691619648e-19  3.66892127345608e-19 2.21111896932536e-19  4.70419323139710e-19 2.86123392129199e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95453106212425e+00 1.91927204156958e+01  -7.29443231460124e-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  4.95999032277063e-20 2.90662582708382e-20  1.07786952016388e-19 6.36273234711362e-20  1.59719129570575e-19 9.50356157030672e-20  2.04787616802471e-19 1.22978062072674e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97897795591182e+00 1.96677051073412e+01  -7.11826820893186e-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  2.11789868837904e-20 1.22498606774812e-20  4.60246550843659e-20 2.68154861556513e-20  6.81995147432654e-20 4.00523877111350e-20  8.74436021437788e-20 5.18286219546498e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.00342484969940e+00 2.01544448004876e+01  -6.94635855249715e-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  8.86620500538888e-21 5.05987645662858e-21  1.92674006928903e-20 1.10762930628318e-20  2.85505099667171e-20 1.65438724593023e-20  3.66067036281041e-20 2.14081146431988e-20  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.02787174348697e+00 2.06532304099010e+01  -6.77860059826230e-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  3.63728804727311e-21 2.04743922257759e-21  7.90429344848815e-21 4.48193488900497e-21  1.17126130247672e-20 6.69434788108058e-21  1.50176004785822e-20 8.66262519577596e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.05231863727455e+00 2.11643600499547e+01  -6.61489408058409e-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  1.46157668811629e-21 8.11217890383458e-22  3.17619360235102e-21 1.77579178955780e-21  4.70649612374621e-21 2.65237409149085e-21  6.03454396316945e-21 3.43222715253913e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.07676553106212e+00 2.16881392128074e+01  -6.45514115528405e-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  5.74996169674398e-22 3.14565558567042e-22  1.24954042328974e-21 6.88597899812247e-22  1.85157389136704e-21 1.02850978166856e-21  2.37403871703374e-21 1.33091301180560e-21  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10121242484970e+00 2.22248809509891e+01  -6.29924634116890e-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  2.21362687098707e-22 1.19323183001488e-22  4.81049509678827e-22 2.61203717016251e-22  7.12821045740028e-22 3.90141441970254e-22  9.13960153081132e-22 5.04851125129372e-22  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12565931863728e+00 2.27749060645070e+01  -6.14711646296327e-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  8.33571421776830e-23 4.42565145043184e-23  1.81145760689004e-22 9.68794645902986e-23  2.68422496653325e-22 1.44701975908242e-22  3.44164172969495e-22 1.87247360469317e-22  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15010621242485e+00 2.33385432925810e+01  -5.99866059562064e-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  3.06903774634587e-23 1.60429995730897e-23  6.66941262948205e-23 3.51188344934237e-23  9.88276170812623e-23 5.24545089010095e-23  1.26714137121743e-22 6.78772232415109e-23  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17455310621243e+00 2.39161295101248e+01  -5.85379000997916e-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  1.10451373673926e-23 5.68239851843297e-24  2.40025000350716e-23 1.24390212744474e-23  3.55669983575384e-23 1.85792826279193e-23  4.56030574681749e-23 2.40419773154466e-23  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  -5.71241811973497e-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  3.89080066684463e-24 1.96922877276536e-24  8.45520883954052e-24 4.31072873703995e-24  1.25289614937402e-23 6.43862935161238e-24  1.60643005260263e-23 8.33172000027689e-24  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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-8.97555310621243e+00 1.26463970795229e-04  6.30630040218154e-01
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-8.87776553106212e+00 1.39455426499535e-04  6.30630040218154e-01
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-7.80210220440882e+00 4.08874537029836e-04  6.30630040218160e-01
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density.PCC>