openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Dy_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Dy_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Dy_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             66
max.occupied.N           6
total.electron        66.0
valence.electron      20.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 10.0
 5   2.0  6.0   0.0  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  0.700         # 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  4  3  2.00  0.0
 1  5  0  1.30  0.0 
 2  5  1  1.40  0.0
 3  5  2  1.70  0.0  
 4  5  3  2.90  0.6
 5  6  0  2.60  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           1.90          # default=smallest_cutoff_vps
local.origin.ratio     2.50          # 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  3.0 3.0
 2  3.0 3.0
 3  3.0 3.0
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      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # 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       60.000           # default=20.000 (Hartree)
num.of.partition     3000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

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

 SCF=   1  Eeigen=-8481.2471196116658 (Hartree)  NormRD=99697.3856327165704
 SCF=   2  Eeigen=-8227.5804152944966 (Hartree)  NormRD=96557.5503498093603
 SCF=   3  Eeigen=-8214.9945053782449 (Hartree)  NormRD=90149.2183981797425
 SCF=   4  Eeigen=-8223.7355072341998 (Hartree)  NormRD=22662.5857331902625
 SCF=   5  Eeigen=-7793.7049164370928 (Hartree)  NormRD=2378.5396157291839
 SCF=   6  Eeigen=-7361.5951423277256 (Hartree)  NormRD=259.0091500720615
 SCF=   7  Eeigen=-8089.4563982923655 (Hartree)  NormRD= 99.7155592530165
 SCF=   8  Eeigen=-7347.5880040391921 (Hartree)  NormRD= 82.7259939976972
 SCF=   9  Eeigen=-8111.5596763401600 (Hartree)  NormRD= 81.9187307510709
 SCF=  10  Eeigen=-7353.5608862516801 (Hartree)  NormRD= 81.2347306761823
 SCF=  11  Eeigen=-8093.5053326891066 (Hartree)  NormRD= 81.1249674424681
 SCF=  12  Eeigen=-7349.6587261939212 (Hartree)  NormRD= 81.1794113839655
 SCF=  13  Eeigen=-7715.3803490088058 (Hartree)  NormRD=  5.2553968868397
 SCF=  14  Eeigen=-7565.2452194416319 (Hartree)  NormRD=  1.4617617480034
 SCF=  15  Eeigen=-7523.0239695779737 (Hartree)  NormRD=  0.2728006944976
 SCF=  16  Eeigen=-7524.7910785966424 (Hartree)  NormRD=  0.1073279900517
 SCF=  17  Eeigen=-7502.4202102988747 (Hartree)  NormRD= 21.1274377860385
 SCF=  18  Eeigen=-7504.6055944467735 (Hartree)  NormRD=  0.2499623158024
 SCF=  19  Eeigen=-7504.7899854572697 (Hartree)  NormRD=  0.2388819290081
 SCF=  20  Eeigen=-7508.8424972965186 (Hartree)  NormRD=  0.0828419378542
 SCF=  21  Eeigen=-7512.2171689808010 (Hartree)  NormRD=  0.0184821654068
 SCF=  22  Eeigen=-7514.0272773418865 (Hartree)  NormRD=  0.0029793428599
 SCF=  23  Eeigen=-7514.6419876001901 (Hartree)  NormRD=  0.0005704056826
 SCF=  24  Eeigen=-7514.7176898213975 (Hartree)  NormRD=  0.0001954611739
 SCF=  25  Eeigen=-7514.6025399636965 (Hartree)  NormRD=  0.0000693533687
 SCF=  26  Eeigen=-7514.4912670026697 (Hartree)  NormRD=  0.0000132667435
 SCF=  27  Eeigen=-7514.4635836338739 (Hartree)  NormRD=  0.0000014035040
 SCF=  28  Eeigen=-7514.4391541399846 (Hartree)  NormRD=  0.0000004208170
 SCF=  29  Eeigen=-7514.4759448359064 (Hartree)  NormRD=  0.0000009344100
 SCF=  30  Eeigen=-7514.4540841893850 (Hartree)  NormRD=  0.0000000157826
 SCF=  31  Eeigen=-7514.4518447185210 (Hartree)  NormRD=  0.0000000046198
 SCF=  32  Eeigen=-7514.4515875946408 (Hartree)  NormRD=  0.0000000022662
 SCF=  33  Eeigen=-7514.4517699909266 (Hartree)  NormRD=  0.0000000003649
 SCF=  34  Eeigen=-7514.4515148367773 (Hartree)  NormRD=  0.0000000000955
 SCF=  35  Eeigen=-7514.4517081757267 (Hartree)  NormRD=  0.0000000000211
 SCF=  36  Eeigen=-7514.4517073958250 (Hartree)  NormRD=  0.0000000000201
 SCF=  37  Eeigen=-7514.4517073678771 (Hartree)  NormRD=  0.0000000000200
 SCF=  38  Eeigen=-7514.4517073400903 (Hartree)  NormRD=  0.0000000000200
 SCF=  39  Eeigen=-7514.4517073123934 (Hartree)  NormRD=  0.0000000000200
 SCF=  40  Eeigen=-7514.4517072849030 (Hartree)  NormRD=  0.0000000000199
 SCF=  41  Eeigen=-7514.4517072575491 (Hartree)  NormRD=  0.0000000000199
 SCF=  42  Eeigen=-7514.4517072302988 (Hartree)  NormRD=  0.0000000000198
 SCF=  43  Eeigen=-7514.4517072032450 (Hartree)  NormRD=  0.0000000000198
 SCF=  44  Eeigen=-7514.4517071763075 (Hartree)  NormRD=  0.0000000000198
 SCF=  45  Eeigen=-7514.4517071495229 (Hartree)  NormRD=  0.0000000000197
 SCF=  46  Eeigen=-7514.4517071228865 (Hartree)  NormRD=  0.0000000000197
 SCF=  47  Eeigen=-7514.4517070963584 (Hartree)  NormRD=  0.0000000000197
 SCF=  48  Eeigen=-7514.4517070700094 (Hartree)  NormRD=  0.0000000000196
 SCF=  49  Eeigen=-7514.4517070438269 (Hartree)  NormRD=  0.0000000000196
 SCF=  50  Eeigen=-7514.4517070177208 (Hartree)  NormRD=  0.0000000000195
 SCF=  51  Eeigen=-7514.4517069917856 (Hartree)  NormRD=  0.0000000000195
 SCF=  52  Eeigen=-7514.4517069659696 (Hartree)  NormRD=  0.0000000000195
 SCF=  53  Eeigen=-7514.4517069403137 (Hartree)  NormRD=  0.0000000000194
 SCF=  54  Eeigen=-7514.4517069147705 (Hartree)  NormRD=  0.0000000000194
 SCF=  55  Eeigen=-7514.4517068893983 (Hartree)  NormRD=  0.0000000000194
 SCF=  56  Eeigen=-7514.4517068641599 (Hartree)  NormRD=  0.0000000000193
 SCF=  57  Eeigen=-7514.4517068390469 (Hartree)  NormRD=  0.0000000000193
 SCF=  58  Eeigen=-7514.4517068140758 (Hartree)  NormRD=  0.0000000000192
 SCF=  59  Eeigen=-7514.4517067892257 (Hartree)  NormRD=  0.0000000000192
 SCF=  60  Eeigen=-7514.4517067644983 (Hartree)  NormRD=  0.0000000000000

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

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -1965.7165530339444    -1965.7165530339444
 n=  2  l=  0      -326.8817389255573     -326.8817389255573
 n=  2  l=  1      -281.5375951355743     -310.8164915270789
 n=  3  l=  0       -72.6961615563181      -72.6961615563181
 n=  3  l=  1       -59.6401577140968      -65.7149342363976
 n=  3  l=  2       -46.3177655081249      -47.6427927489660
 n=  4  l=  0       -14.3477018021881      -14.3477018021881
 n=  4  l=  1       -10.2380124526248      -11.6019218325429
 n=  4  l=  2        -5.4739661664219       -5.7202903876477
 n=  4  l=  3        -0.0935524574892       -0.1253860159159
 n=  5  l=  0        -1.7892289429005       -1.7892289429005
 n=  5  l=  1        -0.8781029817759       -1.0507361898513
 n=  6  l=  0        -0.1431578050132       -0.1431578050132


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

 Eeigen =    -7514.4517067644983
 Ekin   =    13461.7534358871289
 EHart  =     4767.9795629665914
 Exc    =     -257.7292995611996
 Eec    =   -30170.1343010038399
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -12198.1306017113202


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 8529.7574597891 8529.7574597891
<VPS> L=0, dif of log deris for semi local    = 7693.4903670207 7693.4903670207
<VPS> L=1, dif of log deris for all electrons = 241103.6197923521 32001.1467910862
<VPS> L=1, dif of log deris for semi local    = 45430.4800938112 13791.0302176691
<VPS> L=2, dif of log deris for all electrons =    0.0424708809    0.4459615960
<VPS> L=2, dif of log deris for semi local    =    0.1899933018    1.0839769481
<VPS> L=3, dif of log deris for all electrons = 72874.7680052119 1242.5932264756
<VPS> L=3, dif of log deris for semi local    =  699.9362240328  407.1023370547

<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
 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
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -2.63043979645459e+01   -3.98864482644915e+00 -3.98864482644915e+00  4.29185568923753e+00 4.29185568923753e+00  3.48941228317516e-04 3.98625843981172e-04  8.33095666243137e-04 9.49145563957375e-04  1.32661673660097e-03 1.50953418956766e-03  1.56707814983195e-08 1.63082776620721e-08  4.06240961997886e-08 4.27004616180596e-08  7.31076749141735e-08 7.69629992218219e-08  1.35014269695294e-11 1.37105209739735e-11  -4.52497211436999e-11 -4.51831767108104e-11
-9.98678778778779e+00 4.60037433419227e-05  -2.63043979645459e+01   -3.98864483192665e+00 -3.98864483192665e+00  4.29185568994663e+00 4.29185568994663e+00  3.53582104494538e-04 4.03927519543738e-04  8.44175737948708e-04 9.61769085281721e-04  1.34426057891574e-03 1.52961081190750e-03  1.60903924523476e-08 1.67449586246096e-08  4.17118732047412e-08 4.38438367228488e-08  7.50652531768478e-08 7.90238101351084e-08  1.40473254427158e-11 1.42648736719165e-11  -4.70792872604611e-11 -4.70100522597860e-11
-9.97357557557558e+00 4.66155875689986e-05  -2.63043979645459e+01   -3.98864483755091e+00 -3.98864483755091e+00  4.29185569067477e+00 4.29185569067477e+00  3.58284703764233e-04 4.09299706751006e-04  8.55403173269840e-04 9.74560497915177e-04  1.36213908220254e-03 1.54995445089996e-03  1.65212391799427e-08 1.71933324382730e-08  4.28287772284311e-08 4.50178275769596e-08  7.70752488177953e-08 8.11398026507106e-08  1.46152960377789e-11 1.48416403184479e-11  -4.89828275817008e-11 -4.89107932264537e-11
-9.96036336336336e+00 4.72355692503556e-05  -2.63043979645459e+01   -3.98864484332573e+00 -3.98864484332573e+00  4.29185569142243e+00 4.29185569142243e+00  3.63049847036287e-04 4.14743343399346e-04  8.66779932124846e-04 9.87522034791903e-04  1.38025536742402e-03 1.57056865783430e-03  1.69636225374246e-08 1.76537121983853e-08  4.39755881946979e-08 4.62232539674421e-08  7.91390653985449e-08 8.33124543468033e-08  1.52062311890888e-11 1.54417271688981e-11  -5.09633330803822e-11 -5.08883861852389e-11
-9.94715115115115e+00 4.78637966131523e-05  -2.63043979645459e+01   -3.98864484925526e+00 -3.98864484925526e+00  4.29185569219011e+00 4.29185569219011e+00  3.67878366138389e-04 4.20259379757707e-04  8.78308000498715e-04 1.00065595854382e-03  1.39861259705122e-03 1.59145703123153e-03  1.74178514370358e-08 1.81264193839121e-08  4.51531069111250e-08 4.74609576324929e-08  8.12581440632933e-08 8.55432823661466e-08  1.58210594145024e-11 1.60660771209016e-11  -5.30239156624210e-11 -5.29459384656746e-11
-9.93393893893894e+00 4.85003793239554e-05  -2.63043979645459e+01   -3.98864485534357e+00 -3.98864485534357e+00  4.29185569297838e+00 4.29185569297838e+00  3.72771103961435e-04 4.25848778733501e-04  8.89989390789805e-04 1.01396456189557e-03  1.41721397561569e-03 1.61262321747255e-03  1.78842430626523e-08 1.86117840819472e-08  4.63621556282366e-08 4.87318028492343e-08  8.34339645452457e-08 8.78338444754958e-08  1.64607467743129e-11 1.67156711959423e-11  -5.51678130563232e-11 -5.50866830348489e-11
-9.92072672672673e+00 4.91454285078836e-05  -2.63043979645459e+01   -3.98864486159494e+00 -3.98864486159494e+00  4.29185569378776e+00 4.29185569378776e+00  3.77728914606667e-04 4.31512516040692e-04  9.01826142161122e-04 1.02745016806478e-03  1.43606275026885e-03 1.63407091143469e-03  1.83631230912699e-08 1.91101452182089e-08  4.76035786136661e-08 5.00366770372288e-08  8.56680461998953e-08 9.01857401533706e-08  1.71262983891906e-11 1.73915300808007e-11  -5.73983939005248e-11 -5.73139835772633e-11
-9.90751451451452e+00 4.97990567680065e-05  -2.63043979645459e+01   -3.98864486801373e+00 -3.98864486801373e+00  4.29185569461885e+00 4.29185569461885e+00  3.82752663534776e-04 4.37251580370123e-04  9.13820320896301e-04 1.04111513116757e-03  1.45516221134886e-03 1.65580385713669e-03  1.88548259204219e-08 1.96218507937093e-08  4.88782427417027e-08 5.13764913781584e-08  8.79619490659800e-08 9.26006117069606e-08  1.78187600194967e-11 1.80947157313286e-11  -5.97191630364273e-11 -5.96313397800837e-11
-9.89430230230230e+00 5.04613782050006e-05  -2.63043979645459e+01   -3.98864487460443e+00 -3.98864487460443e+00  4.29185569547219e+00 4.29185569547219e+00  3.87843227716971e-04 4.43066973562109e-04  9.25974020760299e-04 1.05496183662954e-03  1.47451569295497e-03 1.67782584839231e-03  1.93596949016855e-08 2.01472581277599e-08  5.01870380986194e-08 5.27521814520929e-08  9.03172749548386e-08 9.50801454189312e-08  1.85392197084545e-11 1.88263330410657e-11  -6.21337670154432e-11 -6.20423928320879e-11
-9.88109009009009e+00 5.11325084370677e-05  -2.63043979645459e+01   -3.98864488137162e+00 -3.98864488137162e+00  4.29185569634842e+00 4.29185569634842e+00  3.93001495788076e-04 4.48959710781317e-04  9.38289363364896e-04 1.06899270160215e-03  1.49412657352955e-03 1.70014072947255e-03  1.98780825804410e-08 2.06867341074846e-08  5.15308786042141e-08 5.41647078907974e-08  9.27356685689459e-08 9.76260727249403e-08  1.92888094917564e-11 1.95875315773240e-11  -6.46459998287046e-11 -6.45509311449480e-11
-9.86787787787788e+00 5.18125646201179e-05  -2.63043979645459e+01   -3.98864488832002e+00 -3.98864488832002e+00  4.29185569724812e+00 4.29185569724812e+00  3.98228368201649e-04 4.54930820693986e-04  9.50768498539054e-04 1.08321017538469e-03  1.51399827644786e-03 1.72275239577681e-03  2.04103509420513e-08 2.12406554440135e-08  5.29107026499900e-08 5.56150570485325e-08  9.52188186503889e-08 1.00240171422683e-07  2.00687071762972e-11 2.03795073874680e-11  -6.72598088684441e-11 -6.71608963058437e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.14202302302302e+00 8.51664959111988e+00  1.03797907055055e-10
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2.52517717717718e+00 1.24931085612372e+01  8.92625105398106e-13
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2.55160160160160e+00 1.28276320952943e+01  5.95739109846123e-13
2.56481381381381e+00 1.29982380519927e+01  4.84748715358268e-13
2.57802602602603e+00 1.31711130472982e+01  3.93377571492688e-13
2.59123823823824e+00 1.33462872591500e+01  3.18365059948578e-13
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2.71014814814815e+00 1.50315022391494e+01  4.18137183681662e-14
2.72336036036036e+00 1.52314194024321e+01  3.28920263081632e-14
2.73657257257257e+00 1.54339954398272e+01  2.57967692820105e-14
2.74978478478478e+00 1.56392657140392e+01  2.01711378863740e-14
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2.77620920920921e+00 1.60580327815848e+01  1.22202624734930e-14
2.78942142142142e+00 1.62716026770297e+01  9.46758791148978e-15
2.80263363363363e+00 1.64880130262750e+01  7.31199818222828e-15
2.81584584584585e+00 1.67073016070128e+01  5.62933365049996e-15
2.82905805805806e+00 1.69295066993743e+01  4.32004380364492e-15
2.84227027027027e+00 1.71546670926116e+01  3.30457356109400e-15
2.85548248248248e+00 1.73828220918692e+01  2.51955889877060e-15
2.86869469469469e+00 1.76140115250452e+01  1.91470113223701e-15
2.88190690690691e+00 1.78482757497442e+01  1.45020808783378e-15
2.89511911911912e+00 1.80856556603218e+01  1.09470695443331e-15
2.90833133133133e+00 1.83261926950236e+01  8.23548072753917e-16
2.92154354354354e+00 1.85699288432191e+01  6.17431486297538e-16
2.93475575575576e+00 1.88169066527309e+01  4.61298916508458e-16
2.94796796796797e+00 1.90671692372629e+01  3.43443172600965e-16
2.96118018018018e+00 1.93207602839260e+01  2.54794977229676e-16
2.97439239239239e+00 1.95777240608643e+01  1.88353987803799e-16
2.98760460460460e+00 1.98381054249827e+01  1.38736555937490e-16
3.00081681681682e+00 2.01019498297778e+01  1.01817627691856e-16
3.01402902902903e+00 2.03693033332722e+01  7.44482680118008e-17
3.02724124124124e+00 2.06402126060544e+01  5.42336986581409e-17
3.04045345345345e+00 2.09147249394263e+01  3.93594069088701e-17
3.05366566566567e+00 2.11928882536583e+01  2.84552358872664e-17
3.06687787787788e+00 2.14747511063547e+01  2.04921717477559e-17
3.08009009009009e+00 2.17603627009299e+01  1.46996174965261e-17
3.09330230230230e+00 2.20497728951978e+01  1.05025900316149e-17
3.10651451451452e+00 2.23430322100756e+01  7.47376307720629e-18
3.11972672672673e+00 2.26401918384019e+01  5.29682074045028e-18
3.13293893893894e+00 2.29413036538743e+01  3.73856825049287e-18
3.14615115115115e+00 2.32464202201044e+01  2.62779448743033e-18
3.15936336336336e+00 2.35555947997932e+01  1.83931829936348e-18
3.17257557557557e+00 2.38688813640294e+01  1.28199786470256e-18
3.18578778778779e+00 2.41863346017104e+01  8.89756867161890e-19
3.19900000000000e+00 2.45080099290896e+01  6.14894591009675e-19
density.PCC>