openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Pd_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Pd_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Pd_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             46
max.occupied.N           5
total.electron        46.0
valence.electron      16.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   9.0  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  1.10   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.40   1.7
 3  5  0  2.50   0.0
 4  5  1  2.80   0.7
 5  6  0  3.00  -0.2
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            100          # default=50
<log.deri.R
 0  3.0 3.0
 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              0.25          # 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     3200            # 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      -886.2923829587480     -886.2923829587480
 n=  2  l=  0      -129.4182183149823     -129.4182183149823
 n=  2  l=  1      -114.2308209209607     -120.0732223987095
 n=  3  l=  0       -23.4240575887271      -23.4240575887271
 n=  3  l=  1       -18.7133847306031      -19.7313202141274
 n=  3  l=  2       -11.9594270437377      -12.1621443359177
 n=  4  l=  0        -3.2472551720416       -3.2472551720416
 n=  4  l=  1        -1.9427786617637       -2.1061377845606
 n=  4  l=  2        -0.2366243416487       -0.2537453430881
 n=  5  l=  0        -0.1599892469820       -0.1599892469820


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

 Eeigen =    -3038.1313319277469
 Ekin   =     5288.5148823604250
 EHart  =     2057.7329838389119
 Exc    =     -143.6415742379736
 Eec    =   -12255.5077920213025
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5052.9015000599393


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   22.2941723420   22.2941723420
<VPS> L=0, dif of log deris for semi local    =  321.0432807846  321.0432807846
<VPS> L=1, dif of log deris for all electrons =  136.6141549507  183.3018439445
<VPS> L=1, dif of log deris for semi local    = 4743.9762605797 6161.0091515751
<VPS> L=2, dif of log deris for all electrons =    0.0089933586    0.1798339291
<VPS> L=2, dif of log deris for semi local    =    0.0036307217    0.1380738463
<VPS> L=3, dif of log deris for all electrons =    2.9509387244    4.5501955837
<VPS> L=3, dif of log deris for semi local    =    2.4225671271    3.4143996721

<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  -1.99996225509733e+01   2.27462703163355e+00 2.27462703163355e+00  1.85130181691076e+00 1.85130181691076e+00  -2.44778709928091e-03 -2.02271608569703e-03  -6.33552080565514e-03 -7.82553271847696e-03  -3.32399572986303e-07 -3.45248216888172e-07  6.35735066164336e-07 6.59653954999188e-07  -9.77742433899134e-07 -1.01456675997019e-06  -2.66989995397392e-10 -2.68029053733094e-10  6.43727436076605e-10 6.45867952341554e-10  -1.14715994042671e-09 -1.15071198386359e-09
-8.97555310621243e+00 1.26463970795229e-04  -1.99996225509733e+01   2.27462705832328e+00 2.27462705832328e+00  1.85130181765145e+00 1.85130181765145e+00  -2.50836534855519e-03 -2.07277460550513e-03  -6.49231334097716e-03 -8.01920032067525e-03  -3.49055719655044e-07 -3.62548193793978e-07  6.67590992946463e-07 6.92708428801751e-07  -1.02673594209732e-06 -1.06540549127223e-06  -2.87307154032594e-10 -2.88425281671123e-10  6.92713213274397e-10 6.95016616571354e-10  -1.23445546031494e-09 -1.23827780387601e-09
-8.95110621242485e+00 1.29593722538150e-04  -1.99996225509733e+01   2.27462708635085e+00 2.27462708635085e+00  1.85130181842933e+00 1.85130181842933e+00  -2.57044279859467e-03 -2.12407198202535e-03  -6.65298620408130e-03 -8.21766084104863e-03  -3.66546485969930e-07 -3.80715051910856e-07  7.01043182215534e-07 7.27419222852257e-07  -1.07818445650778e-06 -1.11879169071445e-06  -3.09170389047252e-10 -3.10373602931295e-10  7.45426664914004e-10 7.47905350469653e-10  -1.32839391405980e-09 -1.33250712679382e-09
-8.92665931863727e+00 1.32800929906659e-04  -1.99996225509733e+01   2.27462711578291e+00 2.27462711578291e+00  1.85130181924623e+00 1.85130181924623e+00  -2.63405655187381e-03 -2.17663887469282e-03  -6.81763542594503e-03 -8.42103289551593e-03  -3.84913693723669e-07 -3.99792229619920e-07  7.36171620775053e-07 7.63869333376728e-07  -1.13221099455123e-06 -1.17485300887409e-06  -3.32697352330122e-10 -3.33992127274083e-10  8.02151456113000e-10 8.04818762394472e-10  -1.42948080948866e-09 -1.43390702568875e-09
-8.90221242484970e+00 1.36087509785682e-04  -1.99996225509733e+01   2.27462714668992e+00 2.27462714668992e+00  1.85130182010411e+00 1.85130182010411e+00  -2.69924462908532e-03 -2.23050670170747e-03  -6.98635941413404e-03 -8.62943803552010e-03  -4.04201260348773e-07 -4.19825341947386e-07  7.73060303471119e-07 8.02145915442318e-07  -1.18894473790332e-06 -1.23372349274523e-06  -3.58014648733938e-10 -3.59407952266635e-10  8.63192838073134e-10 8.66063118565835e-10  -1.53826012209303e-09 -1.54302316040718e-09
-8.87776553106212e+00 1.39455426499535e-04  -1.99996225509733e+01   2.27462717914567e+00 2.27462717914567e+00  1.85130182100500e+00 1.85130182100500e+00  -2.76604599186455e-03 -2.28570765881216e-03  -7.15925901161880e-03 -8.84300082067755e-03  -4.24455303927496e-07 -4.40862289633584e-07  8.11797434030356e-07 8.42340491351571e-07  -1.24852134137725e-06 -1.29554390625474e-06  -3.85258517369674e-10 -3.86757847228457e-10  9.28879290717890e-10 9.31967991165406e-10  -1.65531722230467e-09 -1.66044271391016e-09
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-8.82887174348697e+00 1.46443371999250e-04  -1.99996225509733e+01   2.27462724901789e+00 2.27462724901789e+00  1.85130182294448e+00 1.85130182294448e+00  -2.90464926567642e-03 -2.40024174991064e-03  -7.51800094650170e-03 -9.28611305430573e-03  -4.68058964680460e-07 -4.86151415559443e-07  8.95192174027035e-07 9.28872874075238e-07  -1.37678007605152e-06 -1.42863319889057e-06  -4.46123553694113e-10 -4.47859755058122e-10  1.07562821170057e-09 1.07920488023444e-09  -1.91683238188571e-09 -1.92276762385981e-09
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-8.77997795591182e+00 1.53781475133792e-04  -1.99996225509733e+01   2.27462732606801e+00 2.27462732606801e+00  1.85130182508325e+00 1.85130182508325e+00  -3.05019778465670e-03 -2.52051500801455e-03  -7.89471901035630e-03 -9.75142911219109e-03  -5.16141964335864e-07 -5.36093025702688e-07  9.87153930925031e-07 1.02429459904193e-06  -1.51821463844305e-06 -1.57539455523402e-06  -5.16604347656938e-10 -5.18614842649969e-10  1.24556124857329e-09 1.24970297678806e-09  -2.21966299177734e-09 -2.22653591245930e-09
-8.75553106212425e+00 1.57587285095337e-04  -1.99996225509733e+01   2.27462736751245e+00 2.27462736751245e+00  1.85130182623369e+00 1.85130182623369e+00  -3.12568459553236e-03 -2.58289313970870e-03  -8.09009884162010e-03 -9.99275911914290e-03  -5.42005222986983e-07 -5.62956008249036e-07  1.03661903750238e-06 1.07562078021100e-06  -1.59429056313579e-06 -1.65433569737462e-06  -5.55916428570956e-10 -5.58079916353939e-10  1.34034481894505e-09 1.34480172056479e-09  -2.38857285736022e-09 -2.39596878720566e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.99996225509733e+01   2.27462741103364e+00 2.27462741103364e+00  1.85130182744177e+00 1.85130182744177e+00  -3.20303956678151e-03 -2.64681501594967e-03  -8.29031396521331e-03 -1.02400616011448e-02  -5.69164458646088e-07 -5.91165062772924e-07  1.08856278147092e-06 1.12951885499469e-06  -1.67417856143952e-06 -1.73723248574806e-06  -5.98220043842144e-10 -6.00548166718490e-10  1.44234114173812e-09 1.44713720053610e-09  -2.57033626954518e-09 -2.57829500801989e-09
-8.70663727454910e+00 1.65483796456247e-04  -1.99996225509733e+01   2.27462745673565e+00 2.27462745673565e+00  1.85130182871042e+00 1.85130182871042e+00  -3.28230893195374e-03 -2.71231884158802e-03  -8.49548404570863e-03 -1.04934843659597e-02  -5.97684611167681e-07 -6.20787639327624e-07  1.14310936437594e-06 1.18611769789566e-06  -1.75806965177994e-06 -1.82428313303171e-06  -6.43742840471867e-10 -6.46248126690128e-10  1.55209908628164e-09 1.55726011112591e-09  -2.76593134556932e-09 -2.77449572076167e-09
-8.68219038076152e+00 1.69579217445540e-04  -1.99996225509733e+01   2.27462750472784e+00 2.27462750472784e+00  1.85130183004266e+00 1.85130183004266e+00  -3.36354006879436e-03 -2.77944376697431e-03  -8.70573170915326e-03 -1.07531788793175e-02  -6.27633874463941e-07 -6.51894567807099e-07  1.20038921135181e-06 1.24555264116187e-06  -1.84616442428395e-06 -1.91569578409935e-06  -6.92729788729905e-10 -6.95425719901590e-10  1.67020928924897e-09 1.67576305298669e-09  -2.97641063451871e-09 -2.98562673360887e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.51448697394790e+00 1.23602660137734e+01  1.23034866310386e-13
2.53893386773547e+00 1.26661599680460e+01  8.26601520395382e-14
2.56338076152305e+00 1.29796242376465e+01  5.50462826435296e-14
2.58782765531062e+00 1.33008461740193e+01  3.63282931275119e-14
2.61227454909820e+00 1.36300177652139e+01  2.37555909465121e-14
2.63672144288577e+00 1.39673357506328e+01  1.53888542722460e-14
2.66116833667335e+00 1.43130017386184e+01  9.87368095908157e-15
2.68561523046092e+00 1.46672223269502e+01  6.27326859915511e-15
2.71006212424850e+00 1.50302092263250e+01  3.94600003965011e-15
2.73450901803607e+00 1.54021793868913e+01  2.45681141675505e-15
2.75895591182365e+00 1.57833551279168e+01  1.51369314892283e-15
2.78340280561122e+00 1.61739642706641e+01  9.22680773730764e-16
2.80784969939880e+00 1.65742402745547e+01  5.56295458218102e-16
2.83229659318637e+00 1.69844223767035e+01  3.31657050699091e-16
2.85674348697395e+00 1.74047557349061e+01  1.95473678409263e-16
2.88119038076152e+00 1.78354915741645e+01  1.13863536497357e-16
2.90563727454910e+00 1.82768873368397e+01  6.55324924968759e-17
2.93008416833667e+00 1.87292068365197e+01  3.72545140843319e-17
2.95453106212425e+00 1.91927204156958e+01  2.09132775881489e-17
2.97897795591182e+00 1.96677051073412e+01  1.15891943444976e-17
3.00342484969940e+00 2.01544448004876e+01  6.33775488102778e-18
3.02787174348697e+00 2.06532304099010e+01  3.41922662997692e-18
3.05231863727455e+00 2.11643600499547e+01  1.81922271574064e-18
3.07676553106212e+00 2.16881392128074e+01  9.54246797600950e-19
3.10121242484970e+00 2.22248809509891e+01  4.93287120311980e-19
3.12565931863728e+00 2.27749060645070e+01  2.51215547610861e-19
3.15010621242485e+00 2.33385432925810e+01  1.25991310542226e-19
3.17455310621243e+00 2.39161295101248e+01  6.22039905436651e-20
3.19900000000000e+00 2.45080099290896e+01  3.02212950645213e-20
density.PCC>