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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Os_PBE11
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Os_PBE11      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             76
max.occupied.N           6
total.electron        76.0
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 14.0
 5   2.0  6.0   6.0  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        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              6
<pseudo.NandL
 0  5  1  1.10  0.0
 1  5  2  1.70  0.0
 2  5  3  2.00  0.5
 3  6  0  2.40  0.0
 4  6  1  2.80 -0.6 
 5  7  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           2.00          # default=smallest_cutoff_vps
local.origin.ratio     1.90          # 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  2.8 2.8
 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              0.3           # default=1.0     
pcc.ratio.origin       6.0           # 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     6000            # default=300
matching.point.ratio  0.67           # default=0.67
*****************************************************
    SCF history in all electron calculations      
*****************************************************

 SCF=   1  Eeigen=-13546.0004009195454 (Hartree)  NormRD=198604.5664227232628
 SCF=   2  Eeigen=-11751.7354149980529 (Hartree)  NormRD=192557.6211717209371
 SCF=   3  Eeigen=-11641.5180729591793 (Hartree)  NormRD=174332.8220532078412
 SCF=   4  Eeigen=-11459.4698978803863 (Hartree)  NormRD=71100.3738033726258
 SCF=   5  Eeigen=-11396.3647985810221 (Hartree)  NormRD=10220.4732085326232
 SCF=   6  Eeigen=-10630.6765525815317 (Hartree)  NormRD=1765.1457174684972
 SCF=   7  Eeigen=-10854.5496104405865 (Hartree)  NormRD=273.0836941778135
 SCF=   8  Eeigen=-10626.7970625080161 (Hartree)  NormRD= 42.0238813029620
 SCF=   9  Eeigen=-10741.0134481070581 (Hartree)  NormRD=  8.1866799367524
 SCF=  10  Eeigen=-10647.4244388013649 (Hartree)  NormRD=  1.8603175729486
 SCF=  11  Eeigen=-10704.4198678428547 (Hartree)  NormRD=  0.5231111378545
 SCF=  12  Eeigen=-10664.0329575326632 (Hartree)  NormRD=  0.1961949869130
 SCF=  13  Eeigen=-10690.0848895704912 (Hartree)  NormRD=  0.0797428498992
 SCF=  14  Eeigen=-10672.1188618353972 (Hartree)  NormRD=  0.0353253959992
 SCF=  15  Eeigen=-10684.0021965059386 (Hartree)  NormRD=  0.0157015019023
 SCF=  16  Eeigen=-10675.9122816315630 (Hartree)  NormRD=  0.0071160367089
 SCF=  17  Eeigen=-10681.3187733988270 (Hartree)  NormRD=  0.0032125014942
 SCF=  18  Eeigen=-10677.6600223136047 (Hartree)  NormRD=  0.0014585116649
 SCF=  19  Eeigen=-10680.1158179359281 (Hartree)  NormRD=  0.0006605090470
 SCF=  20  Eeigen=-10678.4583594585529 (Hartree)  NormRD=  0.0002997773612
 SCF=  21  Eeigen=-10679.5729417166312 (Hartree)  NormRD=  0.0001358775067
 SCF=  22  Eeigen=-10678.8215923255084 (Hartree)  NormRD=  0.0000616488058
 SCF=  23  Eeigen=-10679.3272600655200 (Hartree)  NormRD=  0.0000279522974
 SCF=  24  Eeigen=-10678.9865676492009 (Hartree)  NormRD=  0.0000126799055
 SCF=  25  Eeigen=-10679.2159411424109 (Hartree)  NormRD=  0.0000057500062
 SCF=  26  Eeigen=-10679.0614387932274 (Hartree)  NormRD=  0.0000026081116
 SCF=  27  Eeigen=-10679.1654753780458 (Hartree)  NormRD=  0.0000011828041
 SCF=  28  Eeigen=-10679.0954051342269 (Hartree)  NormRD=  0.0000005364693
 SCF=  29  Eeigen=-10679.1425913858675 (Hartree)  NormRD=  0.0000002433050
 SCF=  30  Eeigen=-10679.1108124440962 (Hartree)  NormRD=  0.0000001103519
 SCF=  31  Eeigen=-10679.1322134860966 (Hartree)  NormRD=  0.0000000500472
 SCF=  32  Eeigen=-10679.1178006432365 (Hartree)  NormRD=  0.0000000226974
 SCF=  33  Eeigen=-10679.1275067289462 (Hartree)  NormRD=  0.0000000102945
 SCF=  34  Eeigen=-10679.1209700281906 (Hartree)  NormRD=  0.0000000046685
 SCF=  35  Eeigen=-10679.1253721438243 (Hartree)  NormRD=  0.0000000021169
 SCF=  36  Eeigen=-10679.1224077692332 (Hartree)  NormRD=  0.0000000009602
 SCF=  37  Eeigen=-10679.1244041725568 (Hartree)  NormRD=  0.0000000004354
 SCF=  38  Eeigen=-10679.1231132615158 (Hartree)  NormRD=  0.0000000001604
 SCF=  39  Eeigen=-10679.1234544176914 (Hartree)  NormRD=  0.0000000000145
 SCF=  40  Eeigen=-10679.1234708490047 (Hartree)  NormRD=  0.0000000000114
 SCF=  41  Eeigen=-10679.1234712119585 (Hartree)  NormRD=  0.0000000000114
 SCF=  42  Eeigen=-10679.1234715737191 (Hartree)  NormRD=  0.0000000000113
 SCF=  43  Eeigen=-10679.1234719344375 (Hartree)  NormRD=  0.0000000000112
 SCF=  44  Eeigen=-10679.1234722941590 (Hartree)  NormRD=  0.0000000000112
 SCF=  45  Eeigen=-10679.1234726528892 (Hartree)  NormRD=  0.0000000000111
 SCF=  46  Eeigen=-10679.1234730106153 (Hartree)  NormRD=  0.0000000000110
 SCF=  47  Eeigen=-10679.1234733673336 (Hartree)  NormRD=  0.0000000000110
 SCF=  48  Eeigen=-10679.1234737230625 (Hartree)  NormRD=  0.0000000000109
 SCF=  49  Eeigen=-10679.1234740777982 (Hartree)  NormRD=  0.0000000000109
 SCF=  50  Eeigen=-10679.1234744315389 (Hartree)  NormRD=  0.0000000000108
 SCF=  51  Eeigen=-10679.1234747843100 (Hartree)  NormRD=  0.0000000000107
 SCF=  52  Eeigen=-10679.1234751360898 (Hartree)  NormRD=  0.0000000000107
 SCF=  53  Eeigen=-10679.1234754868947 (Hartree)  NormRD=  0.0000000000106
 SCF=  54  Eeigen=-10679.1234758367063 (Hartree)  NormRD=  0.0000000000106
 SCF=  55  Eeigen=-10679.1234761855412 (Hartree)  NormRD=  0.0000000000105
 SCF=  56  Eeigen=-10679.1234765334029 (Hartree)  NormRD=  0.0000000000104
 SCF=  57  Eeigen=-10679.1234768803242 (Hartree)  NormRD=  0.0000000000104
 SCF=  58  Eeigen=-10679.1234772262451 (Hartree)  NormRD=  0.0000000000103
 SCF=  59  Eeigen=-10679.1234775712182 (Hartree)  NormRD=  0.0000000000103
 SCF=  60  Eeigen=-10679.1234779152255 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2702.8092821701448    -2702.8092821701448
 n=  2  l=  0      -469.9465608905623     -469.9465608905623
 n=  2  l=  1      -394.0703728050050     -450.0669496313346
 n=  3  l=  0      -109.2751244391890     -109.2751244391890
 n=  3  l=  1       -88.1489036612238     -100.3548859694243
 n=  3  l=  2       -70.4739993718488      -73.1137993308482
 n=  4  l=  0       -23.0274990977973      -23.0274990977973
 n=  4  l=  1       -16.4142063112639      -19.2791534300624
 n=  4  l=  2        -9.7134898225926      -10.2429488788732
 n=  4  l=  3        -1.8136031029622       -1.9153684255713
 n=  5  l=  0        -3.3266383019884       -3.3266383019884
 n=  5  l=  1        -1.7275603210703       -2.1726690601738
 n=  5  l=  2        -0.2102116876369       -0.2478472651572
 n=  6  l=  0        -0.2254999841282       -0.2254999841282


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

 Eeigen =   -10679.1234779152255
 Ekin   =    19838.7988796681602
 EHart  =     6771.2426350651604
 Exc    =     -337.4451437016652
 Eec    =   -43621.8177574121073
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -17349.2213863804536


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.7174383018    0.7174383018
<VPS> L=0, dif of log deris for semi local    =   92.7014258647   92.7014258647
<VPS> L=1, dif of log deris for all electrons = 107999.5640588104  160.3778078819
<VPS> L=1, dif of log deris for semi local    =  250.6967689058 7167.6331718841
<VPS> L=2, dif of log deris for all electrons =    0.9766848872    1.9664984824
<VPS> L=2, dif of log deris for semi local    =    1.1375321184    2.0946662505
<VPS> L=3, dif of log deris for all electrons =  162.1657891634   17.7019570635
<VPS> L=3, dif of log deris for semi local    =   30.0967316998  295.7975722893

<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
-1.00000000000000e+01 4.53999297624849e-05  -1.33034066500536e+01   1.27296416441301e+00 1.27296416441301e+00  1.00834055439938e+00 1.00834055439938e+00  -3.38452527481497e-04 -3.10489945162463e-04  1.90132938135568e-03 6.09481589082974e-04  -1.44122751285686e-08 -1.70407034613225e-08  2.95856606299598e-08 3.50624947594275e-08  -4.77284742298185e-08 -5.65648656938931e-08  -1.67809755911217e-12 -1.47421539103387e-12  7.20264126127787e-13 1.37224238062391e-12  -5.80320663835140e-12 -5.64494710791442e-12
-9.97354909819639e+00 4.66168218439265e-05  -1.33034066500536e+01   1.27296415557836e+00 1.27296415557836e+00  1.00834055492628e+00 1.00834055492628e+00  -3.47524352035704e-04 -3.18812265451481e-04  1.95229229099564e-03 6.25818030801250e-04  -1.51952379566432e-08 -1.79664585731447e-08  3.11929344503308e-08 3.69673036669441e-08  -5.03213765150958e-08 -5.96378147437781e-08  -1.81668507287412e-12 -1.59596507399400e-12  7.79747923065871e-13 1.48557051147438e-12  -6.28247077604298e-12 -6.11114121001170e-12
-9.94709819639279e+00 4.78663312960476e-05  -1.33034066500536e+01   1.27296414626427e+00 1.27296414626427e+00  1.00834055548168e+00 1.00834055548168e+00  -3.56839336243856e-04 -3.27357655815469e-04  2.00462120162066e-03 6.42592351732045e-04  -1.60207361084825e-08 -1.89425063578608e-08  3.28875252030263e-08 3.89755934302725e-08  -5.30551410916702e-08 -6.28777051576741e-08  -1.96671798729139e-12 -1.72776958702773e-12  8.44144254109928e-13 1.60825796934784e-12  -6.80131546413502e-12 -6.61583645939716e-12
-9.92064729458918e+00 4.91493323893655e-05  -1.33034066500536e+01   1.27296413644464e+00 1.27296413644464e+00  1.00834055606714e+00 1.00834055606714e+00  -3.66403997715959e-04 -3.36132095387335e-04  2.05835272726881e-03 6.59816288714174e-04  -1.68910803627011e-08 -1.99715790206749e-08  3.46741764771786e-08 4.10929857616048e-08  -5.59374204596304e-08 -6.62936062102007e-08  -2.12914153323250e-12 -1.87045931921884e-12  9.13858826234691e-13 1.74107770445120e-12  -7.36300950545332e-12 -7.16221251521622e-12
-9.89419639278557e+00 5.04667228281981e-05  -1.33034066500536e+01   1.27296412609162e+00 1.27296412609162e+00  1.00834055668439e+00 1.00834055668439e+00  -3.76225028758929e-04 -3.45141723563704e-04  2.11352446337290e-03 6.77501893178595e-04  -1.78087070335195e-08 -2.10565571968633e-08  3.65578895626376e-08 4.33254077788574e-08  -5.89762828495502e-08 -6.98950798743066e-08  -2.30497900448578e-12 -2.02493323823723e-12  9.89330852166376e-13 1.88486650192468e-12  -7.97109166045946e-12 -7.75371163222224e-12
-9.86774549098196e+00 5.18194243787784e-05  -1.33034066500536e+01   1.27296411517614e+00 1.27296411517614e+00  1.00834055733517e+00 1.00834055733517e+00  -3.86309301059095e-04 -3.54392844300543e-04  2.17017501306529e-03 6.95661539580574e-04  -1.87761847906296e-08 -2.22004780154072e-08  3.85439374498763e-08 4.56791085972058e-08  -6.21802348076049e-08 -7.36922075877524e-08  -2.49533820467081e-12 -2.19216455397619e-12  1.07103581749243e-12 2.04053025372031e-12  -8.62939294200025e-12 -8.39406034752497e-12
-9.84129458917836e+00 5.32083835142066e-05  -1.33034066500536e+01   1.27296410366765e+00 1.27296410366765e+00  1.00834055802131e+00 1.00834055802131e+00  -3.96663870490251e-04 -3.63891930524007e-04  2.22834401418807e-03 7.14307934058010e-04  -1.97962218495503e-08 -2.34065436006847e-08  4.06378795904194e-08 4.81606768219323e-08  -6.55582450075203e-08 -7.76956184735777e-08  -2.70141842657480e-12 -2.37320684992734e-12  1.15948847629503e-12 2.20904966586292e-12  -9.34206075128806e-12 -9.08729295835723e-12
-9.81484368737475e+00 5.46345720766889e-05  -1.33034066500536e+01   1.27296409153393e+00 1.27296409153393e+00  1.00834055874473e+00 1.00834055874473e+00  -4.07295982050607e-04 -3.73645628659488e-04  2.28807216702696e-03 7.33454123321770e-04  -2.08716735526093e-08 -2.46781300360282e-08  4.28455774591531e-08 5.07770589915987e-08  -6.91197693561529e-08 -8.19165190937018e-08  -2.92451800788500e-12 -2.56920072092156e-12  1.25524609418235e-12 2.39148643705162e-12  -1.01135850071775e-11 -9.83777693877895e-12
-9.78839278557114e+00 5.60989879575261e-05  -1.33034066500536e+01   1.27296407874102e+00 1.27296407874102e+00  1.00834055950745e+00 1.00834055950745e+00  -4.18213074932029e-04 -3.83660763282064e-04  2.34940126278878e-03 7.53113503784351e-04  -2.20055503617685e-08 -2.60187968142361e-08  4.51732109620769e-08 5.35355790231655e-08  -7.28747774629637e-08 -8.63667248189225e-08  -3.16604251091952e-12 -2.78138095905515e-12  1.35891195914912e-12 2.58898994752782e-12  -1.09488264333572e-11 -1.06502404554476e-11
-9.76194188376754e+00 5.76026557953301e-05  -1.33034066500536e+01   1.27296406525310e+00 1.27296406525310e+00  1.00834056031162e+00 1.00834056031162e+00  -4.29422787725174e-04 -3.93944341891592e-04  2.41237421284202e-03 7.73299830933197e-04  -2.32010262856709e-08 -2.74322968014964e-08  4.76272957354287e-08 5.64439587134944e-08  -7.68337805474873e-08 -9.10586929031405e-08  -3.42751357789028e-12 -3.01108433307362e-12  1.47113918238562e-12 2.80280450035101e-12  -1.18530471816716e-11 -1.15298021558097e-11
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2.98739278557114e+00 1.98339037816756e+01  -7.05862050951452e-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  1.39062932867531e-15 4.69336308881605e-16  2.92612016927538e-15 9.77003514658385e-16  4.43549327089556e-15 1.47907863180887e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01384368737475e+00 2.03655284027326e+01  -6.87436128586261e-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  5.54549027614195e-16 1.81776912782241e-16  1.16686528841624e-15 3.78399623329393e-16  1.76876642976589e-15 5.72856481912976e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.11964729458918e+00 2.26383935509915e+01  -6.18418438974048e-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  -6.53371866852350e-17 -1.88990182855275e-17  -1.37480531380161e-16 -3.93415273450821e-17  -2.08396761853734e-16 -5.95588565010407e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.14609819639279e+00 2.32451892441321e+01  -6.02275156933337e-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  -5.63643799879134e-17 -1.57660090142216e-17  -1.18600222973776e-16 -3.28196346088414e-17  -1.79777472217323e-16 -4.96854097733244e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17254909819639e+00 2.38682493869734e+01  -5.86553281401864e-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  -4.29065705825403e-17 -1.15942572929355e-17  -9.02827075916708e-17 -2.41354224459219e-17  -1.36853005356787e-16 -3.65384431666960e-17  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.03992139061003e-17 -7.92742250553043e-18  -6.39651060998175e-17 -1.65022809326687e-17  -9.69600628853520e-17 -2.49826848981308e-17  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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density.PCC>