openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Ir_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ir_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ir_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             77
max.occupied.N           6
total.electron        77.0
valence.electron      15.0 
<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   7.0  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        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  0.600         # 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  5  1  1.10  0.0
 1  5  2  1.70  0.0
 2  5  3  2.00  0.5
 3  6  0  2.60  0.0
 4  6  1  2.70 -0.3 
 5  7  0  3.10  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           2.00          # default=smallest_cutoff_vps
local.origin.ratio     1.90          # 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  3.1 3.1 
 1  3.0 3.0
 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              0.3           # default=1.0     
pcc.ratio.origin       6.0           # 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    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     6000            # 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     -2786.8767160006028    -2786.8767160006028
 n=  2  l=  0      -486.6230515872749     -486.6230515872749
 n=  2  l=  1      -406.4930503461796     -466.0051706985672
 n=  3  l=  0      -113.7035695834011     -113.7035695834011
 n=  3  l=  1       -91.4926164154555     -104.5131477521063
 n=  3  l=  2       -73.3498026552513      -76.1590437936124
 n=  4  l=  0       -24.1987027481692      -24.1987027481692
 n=  4  l=  1       -17.2484710125675      -20.3344106537804
 n=  4  l=  2       -10.3488021944027      -10.9199087777025
 n=  4  l=  3        -2.1891730248220       -2.3024874005042
 n=  5  l=  0        -3.5759350327982       -3.5759350327982
 n=  5  l=  1        -1.8612969300897       -2.3614266199441
 n=  5  l=  2        -0.2471009527359       -0.2914563916709
 n=  6  l=  0        -0.2419290664464       -0.2419290664464


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

 Eeigen =   -11048.5829401110077
 Ekin   =    20602.2586154087840
 EHart  =     6988.5876027422300
 Exc    =     -340.9969557914561
 Eec    =   -45175.3159472314073
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -17925.4666848718480


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.3206125156    0.3206125156
<VPS> L=0, dif of log deris for semi local    = 3397.3245212460 3397.3245212460
<VPS> L=1, dif of log deris for all electrons =  297.2578782961   46.7106122675
<VPS> L=1, dif of log deris for semi local    = 5035.7707437614 3379.8826950086
<VPS> L=2, dif of log deris for all electrons =    0.5222208465   65.9440786221
<VPS> L=2, dif of log deris for semi local    =    0.5671127274   70.3379264546
<VPS> L=3, dif of log deris for all electrons =  194.5960901101 106395.1208171384
<VPS> L=3, dif of log deris for semi local    = 24224.0713233994 97136.3563288999

<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
-1.00000000000000e+01 4.53999297624849e-05  -1.42536499822003e+01   1.16503922587516e+00 1.16503922587516e+00  1.12497214942900e+00 1.12497214942900e+00  -3.49364754435451e-04 -3.01527648142326e-04  1.63772543072183e-03 8.48508537128581e-04  -1.77423228342578e-08 -2.07230591747412e-08  3.64720151451878e-08 4.25197334896694e-08  -5.95932887790801e-08 -6.89282936082516e-08  -1.16041427748763e-12 -1.08896502363234e-12  4.53138827917566e-12 8.78166129099380e-12  -6.62583157398414e-12 7.51809681702898e-12
-9.97354909819639e+00 4.66168218439265e-05  -1.42536499822003e+01   1.16503921706469e+00 1.16503921706469e+00  1.12497214996443e+00 1.12497214996443e+00  -3.58729068482649e-04 -3.09609744497530e-04  1.68162274496085e-03 8.71251816187744e-04  -1.87061941964801e-08 -2.18488623438469e-08  3.84533978104397e-08 4.48296651599753e-08  -6.28307602706339e-08 -7.26728995881895e-08  -1.25624835387105e-12 -1.17889838560411e-12  4.90561791318636e-12 9.50690434864754e-12  -7.17303308753428e-12 8.13898702706906e-12
-9.94709819639279e+00 4.78663312960476e-05  -1.42536499822003e+01   1.16503920777556e+00 1.16503920777556e+00  1.12497215052896e+00 1.12497215052896e+00  -3.68344382022761e-04 -3.17908472003188e-04  1.72669667520016e-03 8.94604702186234e-04  -1.97224289391513e-08 -2.30358260183402e-08  4.05424212857465e-08 4.72650864292876e-08  -6.62441109901141e-08 -7.66209354393735e-08  -1.35999699175380e-12 -1.27625899215357e-12  5.31075370880258e-12 1.02920423935147e-11  -7.76542583360691e-12 8.81115413083539e-12
-9.92064729458918e+00 4.91493323893655e-05  -1.42536499822003e+01   1.16503919798175e+00 1.16503919798175e+00  1.12497215112416e+00 1.12497215112416e+00  -3.78217422803501e-04 -3.26429637204144e-04  1.77297875923835e-03 9.18583534918706e-04  -2.07938717609578e-08 -2.42872728104694e-08  4.27449332774203e-08 4.98328146591599e-08  -6.98428957714890e-08 -8.07834527150045e-08  -1.47231382381036e-12 -1.38166023035691e-12  5.74934808501243e-12 1.11420219182920e-11  -8.40674197931633e-12 9.53883288639624e-12
-9.89419639278557e+00 5.04667228281981e-05  -1.42536499822003e+01   1.16503918765585e+00 1.16503918765585e+00  1.12497215175170e+00 1.12497215175170e+00  -3.88355098901959e-04 -3.35179202282889e-04  1.82050138020631e-03 9.43205092148332e-04  -2.19235219019941e-08 -2.56067058370751e-08  4.50670991748969e-08 5.25400375718645e-08  -7.36371885256648e-08 -8.51721033561508e-08  -1.59390646368101e-12 -1.49576614452960e-12  6.22416425510388e-12 1.20621979271588e-11  -9.10102191685949e-12 1.03266077839235e-11
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-9.81484368737475e+00 5.46345720766889e-05  -1.42536499822003e+01   1.16503915318869e+00 1.16503915318869e+00  1.12497215384644e+00 1.12497215384644e+00  -4.20427827229425e-04 -3.62860341566546e-04  1.97084945606801e-03 1.02110070671338e-03  -2.56942062883284e-08 -3.00108707474051e-08  5.28183084856080e-08 6.15765372765947e-08  -8.63022428830699e-08 -9.98210781526162e-08  -2.02232130831189e-12 -1.89780254692939e-12  7.89711334098825e-12 1.53043107907558e-11  -1.15472212251550e-11 1.31022236490448e-11
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-9.76194188376754e+00 5.76026557953301e-05  -1.42536499822003e+01   1.16503912697669e+00 1.16503912697669e+00  1.12497215543950e+00 1.12497215543950e+00  -4.43268034946224e-04 -3.82573131999349e-04  2.07791802834892e-03 1.07657313113420e-03  -2.85617707640083e-08 -3.33601902733796e-08  5.87130188835171e-08 6.84486970434232e-08  -9.59338790058825e-08 -1.10961464196930e-07  -2.37014568707705e-12 -2.22421061532083e-12  9.25535870464567e-12 1.79365395911610e-11  -1.35332582761623e-11 1.53557096708161e-11
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-9.70904008016032e+00 6.07319839536367e-05  -1.42536499822003e+01   1.16503909783924e+00 1.16503909783924e+00  1.12497215721039e+00 1.12497215721039e+00  -4.67349062232956e-04 -4.03356841627250e-04  2.19080321781877e-03 1.13505915586282e-03  -3.17493655958396e-08 -3.70833057260006e-08  6.52655998476423e-08 7.60878141891737e-08  -1.06640439843902e-07 -1.23345156793190e-07  -2.77779329852065e-12 -2.60675846866136e-12  1.08472122721307e-11 2.10214923681139e-11  -1.58608790796958e-11 1.79967786993492e-11
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-9.65613827655311e+00 6.40313163346162e-05  -1.42536499822003e+01   1.16503906544986e+00 1.16503906544986e+00  1.12497215917893e+00 1.12497215917893e+00  -4.92738317981206e-04 -4.25269649321991e-04  2.30982101835762e-03 1.19672249796308e-03  -3.52927073052348e-08 -4.12219340547765e-08  7.25494720633665e-08 8.45794838738888e-08  -1.18541890802196e-07 -1.37110913355801e-07  -3.25555329827946e-12 -3.05510173669408e-12  1.27128529347669e-11 2.46370343128067e-11  -1.85888335265686e-11 2.10920921585842e-11
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-9.55033466933868e+00 7.11774381742320e-05  -1.42536499822003e+01   1.16503898942318e+00 1.16503898942318e+00  1.12497216379971e+00 1.12497216379971e+00  -5.47729659681312e-04 -4.72731249261363e-04  2.56760519408439e-03 1.33028095616828e-03  -4.36098727553356e-08 -5.09363955342842e-08  8.96466575133076e-08 1.04511691232183e-07  -1.46477761729419e-07 -1.69422805402042e-07  -4.47171974875774e-12 -4.19638614970049e-12  1.74619520289907e-11 3.38406110351868e-11  -2.55330035651888e-11 2.89713963786093e-11
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2.85513827655311e+00 1.73768398510563e+01  -8.63217945766719e-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  1.45829184005723e-14 5.22892094324864e-15  3.11884381177989e-14 1.11202422066494e-14  4.66245050635112e-14 1.66555268391291e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.90804008016032e+00 1.83208559471458e+01  -8.18739039500111e-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  4.42869176469883e-15 1.50109675857332e-15  9.47162801507157e-15 3.19235261933239e-15  1.41594126499459e-14 4.78139894926256e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.98739278557114e+00 1.98339037816756e+01  -7.56280768876555e-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  6.62537370419553e-16 2.05170335185720e-16  1.41696641551879e-15 4.36331669533868e-16  2.11826436071873e-15 6.53522973046494e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01384368737475e+00 2.03655284027326e+01  -7.36538709199566e-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  3.40948512224863e-16 1.02280233073278e-16  7.29185420231495e-16 2.17517336443690e-16  1.09008051926672e-15 3.25790187064700e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.06674549098196e+00 2.14719083188932e+01  -6.98587185586735e-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  1.61597003905446e-18 4.53715562667490e-19  3.45606960199888e-18 9.64907856628114e-19  5.16657906940914e-18 1.44520669042314e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.09319639278557e+00 2.20474377380664e+01  -6.80351167310542e-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  1.01785348150258e-18 2.76095743704814e-19  2.17687976366533e-18 5.87167322883788e-19  3.25428093723994e-18 8.79439562647905e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.11964729458918e+00 2.26383935509915e+01  -6.62591184615051e-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  6.34343926924013e-19 1.66074457488255e-19  1.35666918944500e-18 3.53187243288145e-19  2.02812426990107e-18 5.28992031171472e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.14609819639279e+00 2.32451892441321e+01  -6.45294811000004e-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  3.91115515327229e-19 9.87290766028284e-20  8.36477416487567e-19 2.09965162163371e-19  1.25047444343787e-18 3.14478791968478e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17254909819639e+00 2.38682493869734e+01  -6.28449944359140e-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  2.38585297574695e-19 5.80066436367114e-20  5.10261560859038e-19 1.23361574490596e-19  7.62804863281900e-19 1.84766837133232e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -6.12044798480095e-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  1.44101765594743e-19 3.37062586419721e-20  3.08189953791461e-19 7.16824293834320e-20  4.60722134684620e-19 1.07363543387649e-19  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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1.90290581162325e+00 6.70535064640323e+00  2.60562583675959e-10
1.92935671342685e+00 6.88507973734206e+00  1.93477231279048e-10
1.95580761523046e+00 7.06962625660539e+00  1.42597558704159e-10
1.98225851703407e+00 7.25911932973179e+00  1.04297768186168e-10
2.00870941883768e+00 7.45369154331901e+00  7.56898483702431e-11
2.03516032064128e+00 7.65347903779371e+00  5.44904610197598e-11
2.06161122244489e+00 7.85862160266762e+00  3.89085275598386e-11
2.08806212424850e+00 8.06926277434704e+00  2.75506542310678e-11
2.11451302605210e+00 8.28554993656396e+00  1.93420641852412e-11
2.14096392785571e+00 8.50763442349914e+00  1.34610129677293e-11
2.16741482965932e+00 8.73567162566926e+00  9.28487056676184e-12
2.19386573146293e+00 8.96982109865229e+00  6.34621772116690e-12
2.22031663326653e+00 9.21024667472704e+00  4.29745430351648e-12
2.24676753507014e+00 9.45711657750521e+00  2.88256459273114e-12
2.27321843687375e+00 9.71060353963587e+00  1.91483104246971e-12
2.29966933867735e+00 9.97088492366496e+00  1.25943356156721e-12
2.32612024048096e+00 1.02381428461343e+01  8.20012707504597e-13
2.35257114228457e+00 1.05125643050068e+01  5.28409572464691e-13
2.37902204408818e+00 1.07943413105074e+01  3.36919928107087e-13
2.40547294589178e+00 1.10836710194707e+01  2.12513479456166e-13
2.43192384769539e+00 1.13807558732901e+01  1.32569713059568e-13
2.45837474949900e+00 1.16858037395639e+01  8.17693883521718e-14
2.48482565130261e+00 1.19990280575387e+01  4.98554209681490e-14
2.51127655310621e+00 1.23206479874506e+01  3.00394318571795e-14
2.53772745490982e+00 1.26508885638700e+01  1.78816222129226e-14
2.56417835671343e+00 1.29899808531557e+01  1.05131224223598e-14
2.59062925851703e+00 1.33381621151309e+01  6.10288618080055e-15
2.61708016032064e+00 1.36956759690907e+01  3.49688977632279e-15
2.64353106212425e+00 1.40627725642609e+01  1.97711190342010e-15
2.66998196392786e+00 1.44397087548254e+01  1.10265008908903e-15
2.69643286573146e+00 1.48267482796441e+01  6.06388243414643e-16
2.72288376753507e+00 1.52241619467889e+01  3.28711318271073e-16
2.74933466933868e+00 1.56322278230261e+01  1.75577285646247e-16
2.77578557114228e+00 1.60512314283764e+01  9.23730705388287e-17
2.80223647294589e+00 1.64814659358915e+01  4.78491189923970e-17
2.82868737474950e+00 1.69232323767839e+01  2.43936415941394e-17
2.85513827655311e+00 1.73768398510563e+01  1.22340558948889e-17
2.88158917835671e+00 1.78426057437759e+01  6.03346396085988e-18
2.90804008016032e+00 1.83208559471458e+01  2.92463019479692e-18
2.93449098196393e+00 1.88119250885289e+01  1.39278096239228e-18
2.96094188376754e+00 1.93161567645837e+01  6.51322301945828e-19
2.98739278557114e+00 1.98339037816756e+01  2.98949459702531e-19
3.01384368737475e+00 2.03655284027326e+01  1.34607476794258e-19
3.04029458917836e+00 2.09114026007174e+01  5.94270845125896e-20
3.06674549098196e+00 2.14719083188932e+01  2.57110426623543e-20
3.09319639278557e+00 2.20474377380664e+01  1.08952921814947e-20
3.11964729458918e+00 2.26383935509915e+01  4.51954753486385e-21
3.14609819639279e+00 2.32451892441321e+01  1.83413648081677e-21
3.17254909819639e+00 2.38682493869734e+01  7.27744745496392e-22
3.19900000000000e+00 2.45080099290896e+01  2.82125772685120e-22
density.PCC>