openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ta_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ta_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ta_CA13      # default=null

#
# Calculation type
#

eq.type               dirac          # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               LDA            # 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=-10559.2573363607662 (Hartree)  NormRD=154618.6880961408315
 SCF=   3  Eeigen=-10554.8411109974786 (Hartree)  NormRD=149827.4094173646008
 SCF=   4  Eeigen=-10869.3241834650580 (Hartree)  NormRD=38584.5293314172377
 SCF=   5  Eeigen=-9699.2055104959436 (Hartree)  NormRD=8288.5803193905685
 SCF=   6  Eeigen=-9673.0564816063397 (Hartree)  NormRD=1950.9162834199985
 SCF=   7  Eeigen=-9639.5813892902061 (Hartree)  NormRD=466.8382011756653
 SCF=   8  Eeigen=-9637.2172130455310 (Hartree)  NormRD=112.9435703607016
 SCF=   9  Eeigen=-9632.3346729651075 (Hartree)  NormRD= 27.4853015891619
 SCF=  10  Eeigen=-9633.9815058081822 (Hartree)  NormRD=  6.7305730766322
 SCF=  11  Eeigen=-9632.8127123116901 (Hartree)  NormRD=  1.6500424383908
 SCF=  12  Eeigen=-9633.2699361084397 (Hartree)  NormRD=  0.4064143437739
 SCF=  13  Eeigen=-9632.8456167852892 (Hartree)  NormRD=  0.0999348139510
 SCF=  14  Eeigen=-9632.9663813549232 (Hartree)  NormRD=  0.0246812054263
 SCF=  15  Eeigen=-9632.8271799077993 (Hartree)  NormRD=  0.0060717039192
 SCF=  16  Eeigen=-9632.8638382352910 (Hartree)  NormRD=  0.0015014899667
 SCF=  17  Eeigen=-9632.8207077285861 (Hartree)  NormRD=  0.0003690586479
 SCF=  18  Eeigen=-9632.8327609862536 (Hartree)  NormRD=  0.0000913439720
 SCF=  19  Eeigen=-9632.8197328453371 (Hartree)  NormRD=  0.0000224169933
 SCF=  20  Eeigen=-9632.8237981987768 (Hartree)  NormRD=  0.0000055535381
 SCF=  21  Eeigen=-9632.8198994618597 (Hartree)  NormRD=  0.0000013601599
 SCF=  22  Eeigen=-9632.8212683650072 (Hartree)  NormRD=  0.0000003374093
 SCF=  23  Eeigen=-9632.8201024324244 (Hartree)  NormRD=  0.0000000824365
 SCF=  24  Eeigen=-9632.8205584068855 (Hartree)  NormRD=  0.0000000204891
 SCF=  25  Eeigen=-9632.8202083475790 (Hartree)  NormRD=  0.0000000049914
 SCF=  26  Eeigen=-9632.8203583250761 (Hartree)  NormRD=  0.0000000012440
 SCF=  27  Eeigen=-9632.8202526097048 (Hartree)  NormRD=  0.0000000003020
 SCF=  28  Eeigen=-9632.8203014561004 (Hartree)  NormRD=  0.0000000000756
 SCF=  29  Eeigen=-9632.8202917551716 (Hartree)  NormRD=  0.0000000000540
 SCF=  30  Eeigen=-9632.8202913520945 (Hartree)  NormRD=  0.0000000000527
 SCF=  31  Eeigen=-9632.8202913179357 (Hartree)  NormRD=  0.0000000000526
 SCF=  32  Eeigen=-9632.8202912838606 (Hartree)  NormRD=  0.0000000000525
 SCF=  33  Eeigen=-9632.8202912499128 (Hartree)  NormRD=  0.0000000000524
 SCF=  34  Eeigen=-9632.8202912160468 (Hartree)  NormRD=  0.0000000000523
 SCF=  35  Eeigen=-9632.8202911822755 (Hartree)  NormRD=  0.0000000000522
 SCF=  36  Eeigen=-9632.8202911486078 (Hartree)  NormRD=  0.0000000000521
 SCF=  37  Eeigen=-9632.8202911150602 (Hartree)  NormRD=  0.0000000000520
 SCF=  38  Eeigen=-9632.8202910815817 (Hartree)  NormRD=  0.0000000000519
 SCF=  39  Eeigen=-9632.8202910482269 (Hartree)  NormRD=  0.0000000000517
 SCF=  40  Eeigen=-9632.8202910149466 (Hartree)  NormRD=  0.0000000000516
 SCF=  41  Eeigen=-9632.8202909817501 (Hartree)  NormRD=  0.0000000000515
 SCF=  42  Eeigen=-9632.8202909486772 (Hartree)  NormRD=  0.0000000000514
 SCF=  43  Eeigen=-9632.8202909156971 (Hartree)  NormRD=  0.0000000000513
 SCF=  44  Eeigen=-9632.8202908827916 (Hartree)  NormRD=  0.0000000000512
 SCF=  45  Eeigen=-9632.8202908500098 (Hartree)  NormRD=  0.0000000000511
 SCF=  46  Eeigen=-9632.8202908173153 (Hartree)  NormRD=  0.0000000000510
 SCF=  47  Eeigen=-9632.8202907847080 (Hartree)  NormRD=  0.0000000000509
 SCF=  48  Eeigen=-9632.8202907521882 (Hartree)  NormRD=  0.0000000000508
 SCF=  49  Eeigen=-9632.8202907197665 (Hartree)  NormRD=  0.0000000000507
 SCF=  50  Eeigen=-9632.8202906874340 (Hartree)  NormRD=  0.0000000000506
 SCF=  51  Eeigen=-9632.8202906552269 (Hartree)  NormRD=  0.0000000000505
 SCF=  52  Eeigen=-9632.8202906230781 (Hartree)  NormRD=  0.0000000000504
 SCF=  53  Eeigen=-9632.8202905910312 (Hartree)  NormRD=  0.0000000000503
 SCF=  54  Eeigen=-9632.8202905590751 (Hartree)  NormRD=  0.0000000000502
 SCF=  55  Eeigen=-9632.8202905272228 (Hartree)  NormRD=  0.0000000000501
 SCF=  56  Eeigen=-9632.8202904954542 (Hartree)  NormRD=  0.0000000000500
 SCF=  57  Eeigen=-9632.8202904637765 (Hartree)  NormRD=  0.0000000000499
 SCF=  58  Eeigen=-9632.8202904321915 (Hartree)  NormRD=  0.0000000000498
 SCF=  59  Eeigen=-9632.8202904007139 (Hartree)  NormRD=  0.0000000000497
 SCF=  60  Eeigen=-9632.8202903693109 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -2466.7903395592357    -2466.7903395592357
 n=  2  l=  0      -423.1144591200264     -423.1144591200264
 n=  2  l=  1      -357.7977320193320     -404.2537019113172
 n=  3  l=  0       -96.8349957868491      -96.8349957868491
 n=  3  l=  1       -78.4989406457302      -88.4919500267585
 n=  3  l=  2       -62.2478601751636      -64.4213652684345
 n=  4  l=  0       -19.6951452783061      -19.6951452783061
 n=  4  l=  1       -13.9592981044854      -16.2671616047657
 n=  4  l=  2        -7.9089905050643       -8.3317596079042
 n=  4  l=  3        -0.8483736305675       -0.9203560777716
 n=  5  l=  0        -2.6635561481640       -2.6635561481640
 n=  5  l=  1        -1.3489331106812       -1.6706637421387
 n=  5  l=  2        -0.1276591538418       -0.1487912183503
 n=  6  l=  0        -0.2062468945136       -0.2062468945136


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

 Eeigen =    -9632.8202903693109
 Ekin   =    17731.6258381912776
 EHart  =     6145.6477940419672
 Exc    =     -309.8644081622774
 Eec    =   -39244.4240820425621
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -15677.0148579715951


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    9.7957006773    9.7957006773
<VPS> L=0, dif of log deris for semi local    = 1409.4228621319 1409.4228621319
<VPS> L=1, dif of log deris for all electrons =  205.7649045622   53.2912387835
<VPS> L=1, dif of log deris for semi local    = 3476.4508235085 114373.1716768891
<VPS> L=2, dif of log deris for all electrons =  676.1064761468    2.8251005923
<VPS> L=2, dif of log deris for semi local    =  302.7526570860    2.0984832274

<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   -5.27079243597614e+00 -5.27079243597614e+00  9.76366639348154e+00 9.76366639348154e+00  1.67661957147921e-03 3.51797118424596e-04  8.11093223295595e-04 1.28604024362272e-03  2.15874428822834e-08 2.33496942753566e-08  5.69224486827041e-08 6.18161091939816e-08  1.05263570061229e-07 1.19437015487417e-07
-9.98678778778779e+00 4.60037433419227e-05  -1.59691637886399e+01   -5.27079242588523e+00 -5.27079242588523e+00  9.76366639568907e+00 9.76366639568907e+00  1.69891840752962e-03 3.56475976600839e-04  8.21880665070206e-04 1.30314442330937e-03  2.21654821780014e-08 2.39749207510911e-08  5.84466408869644e-08 6.34713372087187e-08  1.08082175314969e-07 1.22635138058613e-07
-9.97357557557558e+00 4.66155875689986e-05  -1.59691637886399e+01   -5.27079241552416e+00 -5.27079241552416e+00  9.76366639795584e+00 9.76366639795584e+00  1.72151381533858e-03 3.61217062985552e-04  8.32811578513669e-04 1.32047608651321e-03  2.27589994267481e-08 2.46168886942213e-08  6.00116458448358e-08 6.51708866764474e-08  1.10976253361119e-07 1.25918895622720e-07
-9.96036336336336e+00 4.72355692503556e-05  -1.59691637886399e+01   -5.27079240488565e+00 -5.27079240488565e+00  9.76366640028343e+00 9.76366640028343e+00  1.74440973927195e-03 3.66021205204769e-04  8.43887871781714e-04 1.33803825873732e-03  2.33684090761761e-08 2.52760463850753e-08  6.16185563849318e-08 6.69159443769783e-08  1.13947825107849e-07 1.29290581197542e-07
-9.94715115115115e+00 4.78637966131523e-05  -1.59691637886399e+01   -5.27079239396231e+00 -5.27079239396231e+00  9.76366640267349e+00 9.76366640267349e+00  1.76761017615509e-03 3.70889241891799e-04  8.55111478408307e-04 1.35583400572355e-03  2.39941366714557e-08 2.59528541074245e-08  6.32684945981494e-08 6.87077288681042e-08  1.16998965576469e-07 1.32752549200209e-07
-9.93393893893894e+00 4.85003793239554e-05  -1.59691637886399e+01   -5.27079238274650e+00 -5.27079238274650e+00  9.76366640512767e+00 9.76366640512767e+00  1.79111917597053e-03 3.75822022833594e-04  8.66484357643180e-04 1.37386643398778e-03  2.46366191524293e-08 2.66477844698954e-08  6.49626126212161e-08 7.05474913365072e-08  1.20131805350400e-07 1.36307217091243e-07
-9.92072672672673e+00 4.91454285078836e-05  -1.59691637886399e+01   -5.27079237123040e+00 -5.27079237123040e+00  9.76366640764770e+00 9.76366640764770e+00  1.81494084256497e-03 3.80820409119104e-04  8.78008494793839e-04 1.39213869136214e-03  2.52963051587217e-08 2.73613227359874e-08  6.67020934412135e-08 7.24365164714498e-08  1.23348532062935e-07 1.39957067062643e-07
-9.90751451451452e+00 4.97990567680065e-05  -1.59691637886399e+01   -5.27079235940597e+00 -5.27079235940597e+00  9.76366641023532e+00 9.76366641023532e+00  1.83907933436566e-03 3.85885273289582e-04  8.89685901572138e-04 1.41065396754454e-03  2.59736553430221e-08 2.80939671629286e-08  6.84881517216498e-08 7.43761233618637e-08  1.26651391924852e-07 1.43704647771188e-07
-9.89430230230230e+00 5.04613782050006e-05  -1.59691637886399e+01   -5.27079234726490e+00 -5.27079234726490e+00  9.76366641289236e+00 9.76366641289236e+00  1.86353886510628e-03 3.91017499490907e-04  9.01518616445447e-04 1.42941549465549e-03  2.66691426927528e-08 2.88462293496039e-08  7.03220346506459e-08 7.63676664174561e-08  1.30042691292911e-07 1.47552576118133e-07
-9.88109009009009e+00 5.11325084370677e-05  -1.59691637886399e+01   -5.27079233479880e+00 -5.27079233479880e+00  9.76366641562067e+00 9.76366641562067e+00  1.88832370456254e-03 3.96217983627898e-04  9.13508704992503e-04 1.44842654780228e-03  2.73832528603523e-08 2.96186345937994e-08  7.22050228118356e-08 7.84125363144812e-08  1.33524798280374e-07 1.51503539076565e-07
-9.86787787787788e+00 5.18125646201179e-05  -1.59691637886399e+01   -5.27079232199891e+00 -5.27079232199891e+00  9.76366641842215e+00 9.76366641842215e+00  1.91343817929752e-03 4.01487633520723e-04  9.25658260263980e-04 1.46769044565074e-03  2.81164845024022e-08 3.04117222590141e-08  7.41384310785869e-08 8.05121609668385e-08  1.37100144410628e-07 1.55560295567699e-07
-9.85466566566567e+00 5.25016654682205e-05  -1.59691637886399e+01   -5.27079230885629e+00 -5.27079230885629e+00  9.76366642129877e+00 9.76366642129877e+00  1.93888667341691e-03 4.06827369063368e-04  9.37969403147869e-04 1.48721055100452e-03  2.88693496278337e-08 3.12260461510910e-08  7.61236095321632e-08 8.26680065231690e-08  1.40771226315096e-07 1.59725678387403e-07
-9.84145345345345e+00 5.31999312743278e-05  -1.59691637886399e+01   -5.27079229536178e+00 -5.27079229536178e+00  9.76366642425253e+00 9.76366642425253e+00  1.96467362933433e-03 4.12238122384203e-04  9.50444282739704e-04 1.50699027139217e-03  2.96423739554597e-08 3.20621749049358e-08  7.81619444044761e-08 8.48815783906568e-08  1.44540607476620e-07 1.64002596184312e-07
-9.82824124124124e+00 5.39074839312737e-05  -1.59691637886399e+01   -5.27079228150597e+00 -5.27079228150597e+00  9.76366642728550e+00 9.76366642728550e+00  1.99080354854683e-03 4.17720838008698e-04  9.63085076717731e-04 1.52703305966191e-03  3.04360972810789e-08 3.29206923815891e-08  8.02548590460756e-08 8.71544222862386e-08  1.48410920019506e-07 1.68394035490915e-07
-9.81502902902903e+00 5.46244469530519e-05  -1.59691637886399e+01   -5.27079226727915e+00 -5.27079226727915e+00  9.76366643039980e+00 9.76366643039980e+00  2.01728099242063e-03 4.23276473024305e-04  9.75893991723036e-04 1.54734241458443e-03  3.12510738544101e-08 3.38021980759310e-08  8.24038149200642e-08 8.94881253159641e-08  1.52384866547522e-07 1.72903062809019e-07
-9.80181681681682e+00 5.53509454963775e-05  -1.59691637886399e+01   -5.27079225267141e+00 -5.27079225267141e+00  9.76366643359760e+00 9.76366643359760e+00  2.04411058298743e-03 4.28905997247520e-04  9.88873263744763e-04 1.56792188146364e-03  3.20878727661200e-08 3.47073075353029e-08  8.46103126226222e-08 9.18843170832586e-08  1.56465222031093e-07 1.77532826751064e-07
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3.13293893893894e+00 2.29413036538743e+01  -5.66663525121275e-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  -7.12311184654148e-14 -3.29606329743947e-14  1.31747903648263e-13 6.34669964397391e-14  -2.41972823554604e-13 -1.34606583576782e-13
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  -6.04909048544721e-14 -2.76522001827221e-14  1.11882981446899e-13 5.32454001178906e-14  -2.05488210323521e-13 -1.12927691630671e-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  -5.11761222007719e-14 -2.31067432826360e-14  9.46545128586112e-14 4.44929439077573e-14  -1.73845800298263e-13 -9.43646857571345e-14
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  -4.31443208126368e-14 -1.92372541311538e-14  7.97990252835336e-14 3.70420902066795e-14  -1.46561690465031e-13 -7.85622369629143e-14
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  -3.62566146212940e-14 -1.59613951260273e-14  6.70596373389215e-14 3.07342947214218e-14  -1.23164083467947e-13 -6.51840900823385e-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  -3.03810737382110e-14 -1.32029018596430e-14  5.61923336775816e-14 2.54227073336347e-14  -1.03204812161432e-13 -5.39187920190777e-14
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.00081681681682e+00 2.01019498297778e+01  9.30661213879692e-18
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3.14615115115115e+00 2.32464202201044e+01  2.22991407803983e-19
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3.18578778778779e+00 2.41863346017104e+01  7.45986856801939e-20
3.19900000000000e+00 2.45080099290896e+01  5.13190654182924e-20
density.PCC>