openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ta_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ta_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ta_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             73
max.occupied.N           6
total.electron        73.0
valence.electron      13.0 
<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   3.0  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       1000           # 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-14        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK            # BHS|TM        
number.vps              5
<pseudo.NandL
  0    5   0   1.2000  0.0
  1    5   1   1.2000  0.0
  2    5   2   1.5300  0.0
  3    6   0   2.2000  0.0
  4    6   1   2.8000  0.35
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           1.80          # default=smallest_cutoff_vps
local.origin.ratio     2.21          # 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  2.8 2.8
 1  2.8 2.8 
 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              0.6           # 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     30000.0           # 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     4000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  2.0            # default=0.0

*****************************************************
    SCF history in all electron calculations      
*****************************************************

 SCF=   1  Eeigen=-11933.0872722171080 (Hartree)  NormRD=165964.9390951964306
 SCF=   2  Eeigen=-10564.5198356743203 (Hartree)  NormRD=154593.8670221525244
 SCF=   3  Eeigen=-10557.9674879749891 (Hartree)  NormRD=149858.1630505606881
 SCF=   4  Eeigen=-10853.8714696145962 (Hartree)  NormRD=37862.1790973036186
 SCF=   5  Eeigen=-9733.4064573478172 (Hartree)  NormRD=8251.2808198706789
 SCF=   6  Eeigen=-9682.1872241027704 (Hartree)  NormRD=1867.3951814534380
 SCF=   7  Eeigen=-9640.5524606961717 (Hartree)  NormRD=447.8490559270049
 SCF=   8  Eeigen=-9637.3634215054790 (Hartree)  NormRD=108.4242326351503
 SCF=   9  Eeigen=-9630.4631488031719 (Hartree)  NormRD= 26.3647693535790
 SCF=  10  Eeigen=-9632.1821473203272 (Hartree)  NormRD=  6.4501943631731
 SCF=  11  Eeigen=-9630.5465510514714 (Hartree)  NormRD=  1.5782577861071
 SCF=  12  Eeigen=-9631.0929199653638 (Hartree)  NormRD=  0.3881559002386
 SCF=  13  Eeigen=-9630.5540500148127 (Hartree)  NormRD=  0.0952182140289
 SCF=  14  Eeigen=-9630.7097785111600 (Hartree)  NormRD=  0.0234797204581
 SCF=  15  Eeigen=-9630.5393041001316 (Hartree)  NormRD=  0.0057610311850
 SCF=  16  Eeigen=-9630.5871650013451 (Hartree)  NormRD=  0.0014226318542
 SCF=  17  Eeigen=-9630.5350231468256 (Hartree)  NormRD=  0.0003486821881
 SCF=  18  Eeigen=-9630.5504453606300 (Hartree)  NormRD=  0.0000861978311
 SCF=  19  Eeigen=-9630.5347709760317 (Hartree)  NormRD=  0.0000210878845
 SCF=  20  Eeigen=-9630.5398281618127 (Hartree)  NormRD=  0.0000052197421
 SCF=  21  Eeigen=-9630.5351496933908 (Hartree)  NormRD=  0.0000012739294
 SCF=  22  Eeigen=-9630.5368098614217 (Hartree)  NormRD=  0.0000003158873
 SCF=  23  Eeigen=-9630.5354138546718 (Hartree)  NormRD=  0.0000000768710
 SCF=  24  Eeigen=-9630.5359556125059 (Hartree)  NormRD=  0.0000000191093
 SCF=  25  Eeigen=-9630.5355384181239 (Hartree)  NormRD=  0.0000000046339
 SCF=  26  Eeigen=-9630.5357135240774 (Hartree)  NormRD=  0.0000000011560
 SCF=  27  Eeigen=-9630.5355883351203 (Hartree)  NormRD=  0.0000000002792
 SCF=  28  Eeigen=-9630.5356445656853 (Hartree)  NormRD=  0.0000000000700
 SCF=  29  Eeigen=-9630.5356340328308 (Hartree)  NormRD=  0.0000000000512
 SCF=  30  Eeigen=-9630.5356335991510 (Hartree)  NormRD=  0.0000000000502
 SCF=  31  Eeigen=-9630.5356335560173 (Hartree)  NormRD=  0.0000000000501
 SCF=  32  Eeigen=-9630.5356335129982 (Hartree)  NormRD=  0.0000000000500
 SCF=  33  Eeigen=-9630.5356334700937 (Hartree)  NormRD=  0.0000000000499
 SCF=  34  Eeigen=-9630.5356334273001 (Hartree)  NormRD=  0.0000000000498
 SCF=  35  Eeigen=-9630.5356333846612 (Hartree)  NormRD=  0.0000000000497
 SCF=  36  Eeigen=-9630.5356333421332 (Hartree)  NormRD=  0.0000000000496
 SCF=  37  Eeigen=-9630.5356332997126 (Hartree)  NormRD=  0.0000000000495
 SCF=  38  Eeigen=-9630.5356332574211 (Hartree)  NormRD=  0.0000000000494
 SCF=  39  Eeigen=-9630.5356332152387 (Hartree)  NormRD=  0.0000000000493
 SCF=  40  Eeigen=-9630.5356331732000 (Hartree)  NormRD=  0.0000000000492
 SCF=  41  Eeigen=-9630.5356331312887 (Hartree)  NormRD=  0.0000000000491
 SCF=  42  Eeigen=-9630.5356330894792 (Hartree)  NormRD=  0.0000000000490
 SCF=  43  Eeigen=-9630.5356330477771 (Hartree)  NormRD=  0.0000000000489
 SCF=  44  Eeigen=-9630.5356330062205 (Hartree)  NormRD=  0.0000000000488
 SCF=  45  Eeigen=-9630.5356329647657 (Hartree)  NormRD=  0.0000000000487
 SCF=  46  Eeigen=-9630.5356329234382 (Hartree)  NormRD=  0.0000000000486
 SCF=  47  Eeigen=-9630.5356328822309 (Hartree)  NormRD=  0.0000000000485
 SCF=  48  Eeigen=-9630.5356328411344 (Hartree)  NormRD=  0.0000000000484
 SCF=  49  Eeigen=-9630.5356328001490 (Hartree)  NormRD=  0.0000000000483
 SCF=  50  Eeigen=-9630.5356327592890 (Hartree)  NormRD=  0.0000000000482
 SCF=  51  Eeigen=-9630.5356327185636 (Hartree)  NormRD=  0.0000000000481
 SCF=  52  Eeigen=-9630.5356326779347 (Hartree)  NormRD=  0.0000000000480
 SCF=  53  Eeigen=-9630.5356326374331 (Hartree)  NormRD=  0.0000000000479
 SCF=  54  Eeigen=-9630.5356325970315 (Hartree)  NormRD=  0.0000000000478
 SCF=  55  Eeigen=-9630.5356325567591 (Hartree)  NormRD=  0.0000000000477
 SCF=  56  Eeigen=-9630.5356325166049 (Hartree)  NormRD=  0.0000000000476
 SCF=  57  Eeigen=-9630.5356324765617 (Hartree)  NormRD=  0.0000000000475
 SCF=  58  Eeigen=-9630.5356324366148 (Hartree)  NormRD=  0.0000000000474
 SCF=  59  Eeigen=-9630.5356323967899 (Hartree)  NormRD=  0.0000000000473
 SCF=  60  Eeigen=-9630.5356323570923 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2465.4960567504368    -2465.4960567504368
 n=  2  l=  0      -422.9576678312975     -422.9576678312975
 n=  2  l=  1      -357.8636352217264     -404.3252330902581
 n=  3  l=  0       -96.8215174300238      -96.8215174300238
 n=  3  l=  1       -78.5201128314342      -88.5182551916566
 n=  3  l=  2       -62.2485816433060      -64.4230235578088
 n=  4  l=  0       -19.7145778379446      -19.7145778379446
 n=  4  l=  1       -13.9871144177301      -16.2877497063020
 n=  4  l=  2        -7.9178316391095       -8.3395533546559
 n=  4  l=  3        -0.8413493634360       -0.9131981827061
 n=  5  l=  0        -2.6536685343312       -2.6536685343312
 n=  5  l=  1        -1.3444965437708       -1.6629405876774
 n=  5  l=  2        -0.1208193092078       -0.1417279228988
 n=  6  l=  0        -0.1997190858997       -0.1997190858997


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

 Eeigen =    -9630.5356323570923
 Ekin   =    17721.4518116759536
 EHart  =     6145.2876109308500
 Exc    =     -314.3972322803662
 Eec    =   -39233.9121131925203
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -15681.5699228660833


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 41002.9029882678 41002.9029882678
<VPS> L=0, dif of log deris for semi local    = 208761.2684047753 208761.2684047753
<VPS> L=1, dif of log deris for all electrons =  108.7197768136 383145.2617784236
<VPS> L=1, dif of log deris for semi local    = 3978.4478804470 233275.2617131951
<VPS> L=2, dif of log deris for all electrons =   29.2673744666 3038.9081194934
<VPS> L=2, dif of log deris for semi local    =   20.3567319076 1753.5723024401

<project.energies
 7
 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
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.59691637886399e+01   -4.95090277300387e+00 -4.95090277300387e+00  9.53565995494360e+00 9.53565995494360e+00  1.70743603339308e-03 4.43246469897737e-04  7.99267231176786e-04 1.23955567506733e-03  2.17580118236227e-08 2.34528400212749e-08  5.68208635707075e-08 6.18130985671188e-08  1.05461043493454e-07 1.18580495758251e-07
-9.98678778778779e+00 4.60037433419227e-05  -1.59691637886399e+01   -4.95090276239004e+00 -4.95090276239004e+00  9.53565995707854e+00 9.53565995707854e+00  1.73014472465525e-03 4.49141593359600e-04  8.09897388688815e-04 1.25604161561963e-03  2.23406183833503e-08 2.40808283940470e-08  5.83423356664986e-08 6.34682459673868e-08  1.08284936423192e-07 1.21755683604652e-07
-9.97357557557558e+00 4.66155875689986e-05  -1.59691637886399e+01   -4.95090275149202e+00 -4.95090275149202e+00  9.53565995927078e+00 9.53565995927078e+00  1.75315543870046e-03 4.55115121209729e-04  8.20668926008152e-04 1.27274681718375e-03  2.29388251921143e-08 2.47256321885519e-08  5.99045476805231e-08 6.51677126620624e-08  1.11184443731564e-07 1.25015892328978e-07
-9.96036336336336e+00 4.72355692503556e-05  -1.59691637886399e+01   -4.95090274030219e+00 -4.95090274030219e+00  9.53565996152185e+00 9.53565996152185e+00  1.77647219239251e-03 4.61168096215332e-04  8.31583723469027e-04 1.28967419590444e-03  2.35530499722440e-08 2.53877016653668e-08  6.15085904911070e-08 6.69126853731567e-08  1.14161590117942e-07 1.28363398505093e-07
-9.94715115115115e+00 4.78637966131523e-05  -1.59691637886399e+01   -4.95090272881275e+00 -4.95090272881275e+00  9.53565996383334e+00 9.53565996383334e+00  1.80009905601893e-03 4.67301575012242e-04  8.42643686413878e-04 1.30682670671082e-03  2.41837216312714e-08 2.60674991415366e-08  6.31555841866389e-08 6.87043825991151e-08  1.17218454496358e-07 1.31800539665875e-07
-9.93393893893894e+00 4.85003793239554e-05  -1.59691637886399e+01   -4.95090271701569e+00 -4.95090271701569e+00  9.53565996620684e+00 9.53565996620684e+00  1.82404015400146e-03 4.73516628289339e-04  8.53850745525982e-04 1.32420734383219e-03  2.48312805614334e-08 2.67654993134054e-08  6.48466788477162e-08 7.05440554656838e-08  1.20357171447185e-07 1.35329715935491e-07
-9.92072672672673e+00 4.91454285078836e-05  -1.59691637886399e+01   -4.95090270490276e+00 -4.95090270490276e+00  9.53565996864403e+00 9.53565996864403e+00  1.84829966561603e-03 4.79814340975472e-04  8.65206857166441e-04 1.34181914132072e-03  2.54961789471926e-08 2.74821895880925e-08  6.65830553502344e-08 7.24329885995562e-08  1.23579932707693e-07 1.38953391705371e-07
-9.90751451451452e+00 4.97990567680065e-05  -1.59691637886399e+01   -4.95090269246552e+00 -4.95090269246552e+00  9.53565997114659e+00 9.53565997114659e+00  1.87288182572233e-03 4.86195812428828e-04  8.76714003715728e-04 1.35966517358112e-03  2.61788810809950e-08 2.82180704238446e-08  6.83659261899853e-08 7.43725010254208e-08  1.26888988702530e-07 1.42674097355090e-07
-9.89430230230230e+00 5.04613782050006e-05  -1.59691637886399e+01   -4.95090267969524e+00 -4.95090267969524e+00  9.53565997371629e+00 9.53565997371629e+00  1.89779092550301e-03 4.92662156628850e-04  8.88374193919736e-04 1.37774855590729e-03  2.68798636874804e-08 2.89736556795014e-08  7.01965363293292e-08 7.63639470870211e-08  1.30286650115160e-07 1.46494431019292e-07
-9.88109009009009e+00 5.11325084370677e-05  -1.59691637886399e+01   -4.95090266658304e+00 -4.95090266658304e+00  9.53565997635491e+00 9.53565997635491e+00  1.92303131321284e-03 4.99214502370693e-04  9.00189463240420e-04 1.39607244502614e-03  2.75996162563747e-08 2.97494729733176e-08  7.20761640665412e-08 7.84087173928815e-08  1.33775289501399e-07 1.50417060401954e-07
-9.86787787787788e+00 5.18125646201179e-05  -1.59691637886399e+01   -4.95090265311977e+00 -4.95090265311977e+00  9.53565997906430e+00 9.53565997906430e+00  1.94860739493768e-03 5.05853993462256e-04  9.12161874211134e-04 1.41464003964868e-03  2.83386413842964e-08 3.05460640513951e-08  7.40061219284357e-08 8.05082397873577e-08  1.37357342946150e-07 1.54444724639213e-07
-9.85466566566567e+00 5.25016654682205e-05  -1.59691637886399e+01   -4.95090263929597e+00 -4.95090263929597e+00  9.53565998184636e+00 9.53565998184636e+00  1.97452363536367e-03 5.12581788923869e-04  9.24293516796667e-04 1.43345458102837e-03  2.90974551257151e-08 3.13639851659780e-08  7.59877575868904e-08 8.26639803476851e-08  1.41035311764492e-07 1.58580236212080e-07
-9.84145345345345e+00 5.31999312743278e-05  -1.59691637886399e+01   -4.95090262510207e+00 -4.95090262510207e+00  9.53565998470303e+00 9.53565998470303e+00  2.00078455855659e-03 5.19399063190588e-04  9.36586508758079e-04 1.45251935352692e-03  2.98765873533076e-08 3.22038074638798e-08  7.80224547999156e-08 8.48774444077304e-08  1.44811764248335e-07 1.62826482910376e-07
-9.82824124124124e+00 5.39074839312737e-05  -1.59691637886399e+01   -4.95090261052810e+00 -4.95090261052810e+00  9.53565998763629e+00 9.53565998763629e+00  2.02739474875160e-03 5.26307006317222e-04  9.49042996022393e-04 1.47183768518766e-03  3.06765821279633e-08 3.30661173853091e-08  8.01116343779176e-08 8.71501776091492e-08  1.48689337459826e-07 1.67186429849239e-07
-9.81502902902903e+00 5.46244469530519e-05  -1.59691637886399e+01   -4.95090259556392e+00 -4.95090259556392e+00  9.53565999064821e+00 9.53565999064821e+00  2.05435885115344e-03 5.33306824186062e-04  9.61665153057193e-04 1.49141294831648e-03  3.14979980786963e-08 3.39515170733751e-08  8.22567551758376e-08 8.94837669806944e-08  1.52670739072787e-07 1.71663121539646e-07
-9.80181681681682e+00 5.53509454963775e-05  -1.59691637886399e+01   -4.95090258019905e+00 -4.95090258019905e+00  9.53565999374089e+00 9.53565999374089e+00  2.08168157274737e-03 5.40399738717389e-04  9.74455183250210e-04 1.51124856007051e-03  3.23414087927316e-08 3.48606247945598e-08  8.44593151118582e-08 9.18798420464253e-08  1.56758749263464e-07 1.76259684014363e-07
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3.14615115115115e+00 2.32464202201044e+01  -5.59225888380430e-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  -8.42252127669435e-14 -3.78274460787146e-14  1.57679577756256e-13 7.43310647444299e-14  -2.79261407209604e-13 -1.51822237265281e-13
3.15936336336336e+00 2.35555947997932e+01  -5.51885872958171e-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  -7.16228162107175e-14 -3.17662675651318e-14  1.34086398222393e-13 6.24208276317266e-14  -2.37476259103961e-13 -1.27495411742391e-13
3.17257557557558e+00 2.38688813640294e+01  -5.44642197544014e-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  -6.06920463031100e-14 -2.65773223573876e-14  1.13622701826411e-13 5.22245320304695e-14  -2.01233641444322e-13 -1.06669335664590e-13
3.18578778778779e+00 2.41863346017104e+01  -5.37493597645074e-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  -5.12639755207929e-14 -2.21600623126766e-14  9.59722362335254e-14 4.35446004882733e-14  -1.69973449544756e-13 -8.89404543335876e-14
3.19900000000000e+00 2.45080099290896e+01  -5.30438825349415e-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  -4.31702256320224e-14 -1.84178730355542e-14  8.08197774463673e-14 3.61911853793499e-14  -1.43137399972128e-13 -7.39210013276506e-14
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.19900000000000e+00 2.45080099290896e+01  8.89238240736070e-20
density.PCC>