openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Br_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Br_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Br_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             35
max.occupied.N           4
total.electron        35.0
valence.electron       7.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  5.0   0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.6           # 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  0.500         # 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              5
<pseudo.NandL
 0  4  0  1.50  0.0
 1  4  1  1.50  0.0
 2  4  2  1.90  0.8
 3  4  3  1.90  1.2
 4  5  0  2.10 -0.5
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           1.70          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # 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  2.8 2.8
 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              0.1           # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # 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       20.000           # default=20.000 (Hartree)
num.of.partition      2000            # default=300
matching.point.ratio  0.70           # 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      -488.7209254530325     -488.7209254530325
 n=  2  l=  0       -63.5634207853837      -63.5634207853837
 n=  2  l=  1       -55.5013073648184      -57.2438670165429
 n=  3  l=  0        -8.7251027821914       -8.7251027821914
 n=  3  l=  1        -6.2764623100182       -6.5270608936685
 n=  3  l=  2        -2.4230332386090       -2.4627582533337
 n=  4  l=  0        -0.7361488419189       -0.7361488419189
 n=  4  l=  1        -0.2807042583240       -0.2988364025219


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

 Eeigen =    -1526.0150975920253
 Ekin   =     2676.7722654148065
 EHart  =     1109.6424235235193
 Exc    =      -92.3819162424609
 Eec    =    -6302.2160047834868
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2608.1832320876219


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.1235336829    0.1235336829
<VPS> L=0, dif of log deris for semi local    =    3.5323749044    3.5323749044
<VPS> L=1, dif of log deris for all electrons =    0.2015419037    0.0070837705
<VPS> L=1, dif of log deris for semi local    =   18.8432214061    0.0472782589
<VPS> L=2, dif of log deris for all electrons =    0.0174281296    0.0047492578
<VPS> L=2, dif of log deris for semi local    =    0.0157822970    0.0084209999
<VPS> L=3, dif of log deris for all electrons =    0.0352388868    0.0365583806
<VPS> L=3, dif of log deris for semi local    =    0.0034362590    0.0035346285

<project.energies
11
 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
 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
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-8.17635470941884e+00 2.81225221567857e-04  -9.46933208599819e+00   -8.03819630916226e-01 -8.03819630916226e-01  3.66553833949203e+00 3.66553833949203e+00  1.51034780227920e-03 1.60224659972588e-03  3.10715833630263e-03 3.40820911316785e-03  4.66036714241083e-03 5.16385964899011e-03  2.92568155566266e-07 2.99008849600742e-07  7.90813150322601e-07 8.17654432162899e-07  1.48363555704780e-06 1.52841914255726e-06  -1.74714768485487e-10 -1.74833209556943e-10  5.11425845126076e-10 5.22948322526919e-10  -7.31253774651673e-10 -7.39947685998173e-10
-8.15270941883768e+00 2.87954113445210e-04  -9.46933208599819e+00   -8.03820496463443e-01 -8.03820496463443e-01  3.66553837519921e+00 3.66553837519921e+00  1.54648597981361e-03 1.64058364529888e-03  3.18150349033636e-03 3.48975752685755e-03  4.77187601250782e-03 5.28741561385509e-03  3.06736241081318e-07 3.13488836131533e-07  8.29109554693325e-07 8.57250668974500e-07  1.55548300619135e-06 1.60243530919631e-06  -1.87558466417708e-10 -1.87685614373624e-10  5.49021974472942e-10 5.61391496572516e-10  -7.85009977513016e-10 -7.94342998945441e-10
-8.12906412825651e+00 2.94844007901367e-04  -9.46933208599819e+00   -8.03821403930032e-01 -8.03821403930032e-01  3.66553841263803e+00 3.66553841263803e+00  1.58348883756040e-03 1.67983798354577e-03  3.25762750509199e-03 3.57325715411642e-03  4.88605296174266e-03 5.41392790944857e-03  3.21590438985952e-07 3.28670039361928e-07  8.69260524227411e-07 8.98764417432757e-07  1.63080978402617e-06 1.68003582817186e-06  -2.01346335074059e-10 -2.01482829978152e-10  5.89381884505675e-10 6.02660719569935e-10  -8.42717926407587e-10 -8.52737040425124e-10
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3.57535470941884e+00 3.57072842796532e+01  -1.96038431416726e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.65182802120091e-20 -1.60741183543088e-20  6.78008308278625e-20 2.86683016195459e-20  -9.76849281729254e-20 -4.05070426752972e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.59900000000000e+00 3.65616545022533e+01  -1.91457418856010e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.83566530663422e-20 -7.91723237148908e-21  3.40814606060837e-20 1.41204388628348e-20  -4.91033072552854e-20 -1.99515557874083e-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  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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1.61279559118236e+00 5.01681661032967e+00  2.40027981967675e-09
1.63644088176353e+00 5.13685426680734e+00  1.85161954111599e-09
1.66008617234469e+00 5.25976407112134e+00  1.43408812924513e-09
1.68373146292585e+00 5.38561474531637e+00  1.11284204781735e-09
1.70737675350701e+00 5.51447665575341e+00  8.63705112182562e-10
1.73102204408818e+00 5.64642185245334e+00  6.69500053590877e-10
1.75466733466934e+00 5.78152410938201e+00  5.17715691635232e-10
1.77831262525050e+00 5.91985896569913e+00  3.99019511704193e-10
1.80195791583166e+00 6.06150376799421e+00  3.06301892608554e-10
1.82560320641283e+00 6.20653771353299e+00  2.34053229155261e-10
1.84924849699399e+00 6.35504189453868e+00  1.77949309121208e-10
1.87289378757515e+00 6.50709934353275e+00  1.34567488681256e-10
1.89653907815631e+00 6.66279507976053e+00  1.01185891548704e-10
1.92018436873747e+00 6.82221615672766e+00  7.56363096096320e-11
1.94382965931864e+00 6.98545171087399e+00  5.61928261007112e-11
1.96747494989980e+00 7.15259301141200e+00  4.14850818515255e-11
1.99112024048096e+00 7.32373351135784e+00  3.04292636303744e-11
2.01476553106212e+00 7.49896889978329e+00  2.21723828019653e-11
2.03841082164329e+00 7.67839715531797e+00  1.60468986171101e-11
2.06205611222445e+00 7.86211860093178e+00  1.15336317556817e-11
2.08570140280561e+00 8.05023596002801e+00  8.23145754559315e-12
2.10934669338677e+00 8.24285441387866e+00  5.83260864198565e-12
2.13299198396794e+00 8.44008166043404e+00  4.10264381905422e-12
2.15663727454910e+00 8.64202797453940e+00  2.86429916768116e-12
2.18028256513026e+00 8.84880626959252e+00  1.98455947262149e-12
2.20392785571142e+00 9.06053216067646e+00  1.36438592640330e-12
2.22757314629258e+00 9.27732402920295e+00  9.30619748821520e-13
2.25121843687375e+00 9.49930308910250e+00  6.29653934706460e-13
2.27486372745491e+00 9.72659345459824e+00  4.22529353216795e-13
2.29850901803607e+00 9.95932220960135e+00  2.81167853992052e-13
2.32215430861723e+00 1.01976194787670e+01  1.85504510776566e-13
2.34579959919840e+00 1.04416185002504e+01  1.21324105933932e-13
2.36944488977956e+00 1.06914557002037e+01  7.86438575349154e-14
2.39309018036072e+00 1.09472707690553e+01  5.05156853346150e-14
2.41673547094188e+00 1.12092067396144e+01  3.21475125455623e-14
2.44038076152305e+00 1.14774100670445e+01  2.02647550277927e-14
2.46402605210421e+00 1.17520307107500e+01  1.26508157712947e-14
2.48767134268537e+00 1.20332222182226e+01  7.81963207554944e-15
2.51131663326653e+00 1.23211418108934e+01  4.78463909937388e-15
2.53496192384770e+00 1.26159504720399e+01  2.89740080329123e-15
2.55860721442886e+00 1.29178130367954e+01  1.73605263272483e-15
2.58225250501002e+00 1.32268982843128e+01  1.02898112644055e-15
2.60589779559118e+00 1.35433790321337e+01  6.03162418278789e-16
2.62954308617234e+00 1.38674322328145e+01  3.49568610132076e-16
2.65318837675351e+00 1.41992390728657e+01  2.00256946911134e-16
2.67683366733467e+00 1.45389850740577e+01  1.13365842124820e-16
2.70047895791583e+00 1.48868601971507e+01  6.34009063933734e-17
2.72412424849699e+00 1.52430589481071e+01  3.50189526568568e-17
2.74776953907816e+00 1.56077804868443e+01  1.90975528127379e-17
2.77141482965932e+00 1.59812287385904e+01  1.02798835119917e-17
2.79506012024048e+00 1.63636125079042e+01  5.46009432190349e-18
2.81870541082164e+00 1.67551455954229e+01  2.86072193802145e-18
2.84235070140281e+00 1.71560469174038e+01  1.47799588288883e-18
2.86599599198397e+00 1.75665406281258e+01  7.52744883140252e-19
2.88964128256513e+00 1.79868562452201e+01  3.77790208800232e-19
2.91328657314629e+00 1.84172287779995e+01  1.86779612792723e-19
2.93693186372745e+00 1.88578988588575e+01  9.09343484419145e-20
2.96057715430862e+00 1.93091128778131e+01  4.35798942447017e-20
2.98422244488978e+00 1.97711231202730e+01  2.05513440108370e-20
3.00786773547094e+00 2.02441879080914e+01  9.53283974853953e-21
3.03151302605210e+00 2.07285717440038e+01  4.34770923203599e-21
3.05515831663327e+00 2.12245454595182e+01  1.94885193192724e-21
3.07880360721443e+00 2.17323863663431e+01  8.58217125802770e-22
3.10244889779559e+00 2.22523784114403e+01  3.71134293259056e-22
3.12609418837675e+00 2.27848123357866e+01  1.57540337050021e-22
3.14973947895792e+00 2.33299858369347e+01  6.56124038729505e-23
3.17338476953908e+00 2.38882037354635e+01  2.67988264666932e-23
3.19703006012024e+00 2.44597781454114e+01  1.07294815137053e-23
3.22067535070140e+00 2.50450286487871e+01  4.20888961665641e-24
3.24432064128256e+00 2.56442824742561e+01  1.61685099274184e-24
3.26796593186373e+00 2.62578746801028e+01  6.07951505288405e-25
3.29161122244489e+00 2.68861483415705e+01  2.23636173034178e-25
3.31525651302605e+00 2.75294547426831e+01  8.04380967958686e-26
3.33890180360721e+00 2.81881535726574e+01  2.82745183251101e-26
3.36254709418838e+00 2.88626131270145e+01  9.70742188450621e-27
3.38619238476954e+00 2.95532105135035e+01  3.25344730290386e-27
3.40983767535070e+00 3.02603318629520e+01  1.06381219767679e-27
3.43348296593186e+00 3.09843725451620e+01  3.39165490688725e-28
3.45712825651303e+00 3.17257373899709e+01  1.05371192149391e-28
3.48077354709419e+00 3.24848409136032e+01  3.18806565389435e-29
3.50441883767535e+00 3.32621075504361e+01  9.38754762754008e-30
3.52806412825651e+00 3.40579718903128e+01  2.68851017005071e-30
3.55170941883767e+00 3.48728789215321e+01  7.48349235132442e-31
3.57535470941884e+00 3.57072842796532e+01  2.02294944526839e-31
3.59900000000000e+00 3.65616545022533e+01  5.30471049076632e-32
density.PCC>