openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ir_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ir_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ir_PBE13      # default=null

#
# Calculation type
#

eq.type               dirac          # sch|sdirac|dirac 
calc.type             VPS            # ALL|VPS|PAO
xc.type               GGA            # 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     -2785.0879977065624    -2785.0879977065624
 n=  2  l=  0      -486.3834930915165     -486.3834930915165
 n=  2  l=  1      -406.5603606633921     -466.0755936475168
 n=  3  l=  0      -113.6671880839302     -113.6671880839302
 n=  3  l=  1       -91.5098804130443     -104.5354837286653
 n=  3  l=  2       -73.3461779867735      -76.1565538138562
 n=  4  l=  0       -24.2130221044031      -24.2130221044031
 n=  4  l=  1       -17.2754005263944      -20.3537796575745
 n=  4  l=  2       -10.3550688167242      -10.9251903035969
 n=  4  l=  3        -2.1778149036486       -2.2909843091413
 n=  5  l=  0        -3.5598434829187       -3.5598434829187
 n=  5  l=  1        -1.8552486508564       -2.3494661384465
 n=  5  l=  2        -0.2398214421421       -0.2838497604127
 n=  6  l=  0        -0.2322316420301       -0.2322316420301


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

 Eeigen =   -11044.8625908036211
 Ekin   =    20587.4888767673947
 EHart  =     6988.4502016149909
 Exc    =     -345.3191640825121
 Eec    =   -45160.4364339887761
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -17929.8165196889022


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.3928421073    0.3928421073
<VPS> L=0, dif of log deris for semi local    =   71.8303172954   71.8303172954
<VPS> L=1, dif of log deris for all electrons =    1.1511373006 9976.1788146876
<VPS> L=1, dif of log deris for semi local    = 118843.4302396349 13360.5882369677
<VPS> L=2, dif of log deris for all electrons =   11.1052784968    0.7710710890
<VPS> L=2, dif of log deris for semi local    =   11.8123430370    0.8063790318
<VPS> L=3, dif of log deris for all electrons =    6.7584809552 2827.1235399046
<VPS> L=3, dif of log deris for semi local    =  276.2437156908 9117.6651358165

<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   1.05538342591146e+00 1.05538342591146e+00  1.13154225019634e+00 1.13154225019634e+00  -3.52883561945374e-04 -3.03905946523505e-04  1.63827297972478e-03 8.54950888357149e-04  -1.75400388371935e-08 -2.04845159651579e-08  3.60117873396968e-08 4.19303102853504e-08  -5.75232111904356e-08 -6.68566016784904e-08  -1.17682286373463e-12 -1.10263658324279e-12  4.87861568733495e-12 7.76102019092250e-12  -6.88383424552890e-12 6.28400856075945e-12
-9.97354909819639e+00 4.66168218439265e-05  -1.42536499822003e+01   1.05538341748017e+00 1.05538341748017e+00  1.13154225069461e+00 1.13154225069461e+00  -3.62342193517860e-04 -3.12051790388088e-04  1.68218497038362e-03 8.77866847100501e-04  -1.84929208969921e-08 -2.15973600099177e-08  3.79681676192142e-08 4.42082208866306e-08  -6.06482234219596e-08 -7.04886606975445e-08  -1.27401206107715e-12 -1.19369902584923e-12  5.28152147486171e-12 8.40197249225202e-12  -7.45234319059777e-12 6.80298024871408e-12
-9.94709819639279e+00 4.78663312960476e-05  -1.42536499822003e+01   1.05538340859118e+00 1.05538340859118e+00  1.13154225121984e+00 1.13154225121984e+00  -3.72054352654369e-04 -3.20415974080581e-04  1.72727397042769e-03 9.01397041259143e-04  -1.94975693312069e-08 -2.27706605412728e-08  4.00308304264932e-08 4.66098815068741e-08  -6.39430054075275e-08 -7.43180353495198e-08  -1.37922773405851e-12 -1.29228195938668e-12  5.71770167534469e-12 9.09585853695442e-12  -8.06780306561640e-12 7.36481177833318e-12
-9.92064729458918e+00 4.91493323893655e-05  -1.42536499822003e+01   1.05538339921958e+00 1.05538339921958e+00  1.13154225177350e+00 1.13154225177350e+00  -3.82026834864610e-04 -3.29004349944930e-04  1.77357152819984e-03 9.25557934688517e-04  -2.05567964055105e-08 -2.40077019248713e-08  4.22055496776583e-08 4.91420150030238e-08  -6.74167800771782e-08 -7.83554450248537e-08  -1.49313275790424e-12 -1.39900647178291e-12  6.18990429238751e-12 9.84704991582960e-12  -8.73409136422694e-12 7.97304277628177e-12
-9.89419639278557e+00 5.04667228281981e-05  -1.42536499822003e+01   1.05538338933888e+00 1.05538338933888e+00  1.13154225235723e+00 1.13154225235723e+00  -3.92266617803974e-04 -3.37822927190334e-04  1.82111003765793e-03 9.50366432537914e-04  -2.16735671650217e-08 -2.53119469531619e-08  4.44984129632099e-08 5.18117094586602e-08  -7.10792714067950e-08 -8.26121914566966e-08  -1.61644475211167e-12 -1.51454494418811e-12  6.70110427646039e-12 1.06602792522587e-11  -9.45540580710118e-12 8.63150519314336e-12
-9.86774549098196e+00 5.18194243787784e-05  -1.42536499822003e+01   1.05538337892141e+00 1.05538337892141e+00  1.13154225297268e+00 1.13154225297268e+00  -4.02780866155691e-04 -3.46877876095808e-04  1.86992276104028e-03 9.75839893078723e-04  -2.28510077342220e-08 -2.66870465386304e-08  4.69158385887552e-08 5.46264380253643e-08  -7.49407316380510e-08 -8.71001903573980e-08  -1.74994060156539e-12 -1.63962528708153e-12  7.25452226755645e-12 1.15406700184764e-11  -1.02362907882421e-11 9.34434744531155e-12
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-9.76194188376754e+00 5.76026557953301e-05  -1.42536499822003e+01   1.05538333127593e+00 1.05538333127593e+00  1.13154225578757e+00 1.13154225578757e+00  -4.47732637848305e-04 -3.85590676375615e-04  2.07861274929175e-03 1.08474707618303e-03  -2.82361319399529e-08 -3.29761810023353e-08  5.79721395098585e-08 6.74998376101457e-08  -9.26014471740204e-08 -1.07626433582742e-07  -2.40366021779586e-12 -2.25213477025403e-12  9.96457054396951e-12 1.58518805627066e-11  -1.40602286276947e-11 1.28350849131406e-11
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-9.70904008016032e+00 6.07319839536367e-05  -1.42536499822003e+01   1.05538330339474e+00 1.05538330339474e+00  1.13154225743481e+00 1.13154225743481e+00  -4.72056209641491e-04 -4.06538317446230e-04  2.19153568028321e-03 1.14367715947824e-03  -3.13873843252325e-08 -3.66564396597023e-08  6.44420357113903e-08 7.50330586817072e-08  -1.02936096813599e-07 -1.19637924947353e-07  -2.81707208182907e-12 -2.63948537269998e-12  1.16784033273548e-11 1.85782873323466e-11  -1.64784844528015e-11 1.50426250380937e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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1.87645490981964e+00 6.53031322896158e+00  3.63132225645866e-10
1.90290581162325e+00 6.70535064640323e+00  2.74150092465683e-10
1.92935671342685e+00 6.88507973734206e+00  2.05518650593508e-10
1.95580761523046e+00 7.06962625660539e+00  1.52941842754847e-10
1.98225851703407e+00 7.25911932973179e+00  1.12952913411614e-10
2.00870941883768e+00 7.45369154331901e+00  8.27671000491464e-11
2.03516032064128e+00 7.65347903779371e+00  6.01600769345809e-11
2.06161122244489e+00 7.85862160266762e+00  4.33667900220879e-11
2.08806212424850e+00 8.06926277434704e+00  3.09968696344342e-11
2.11451302605210e+00 8.28554993656396e+00  2.19638150711505e-11
2.14096392785571e+00 8.50763442349914e+00  1.54258095957351e-11
2.16741482965932e+00 8.73567162566926e+00  1.07364654321369e-11
2.19386573146293e+00 8.96982109865229e+00  7.40409303162797e-12
2.22031663326653e+00 9.21024667472704e+00  5.05829018818871e-12
2.24676753507014e+00 9.45711657750521e+00  3.42279173187537e-12
2.27321843687375e+00 9.71060353963587e+00  2.29363465373338e-12
2.29966933867735e+00 9.97088492366496e+00  1.52179182993976e-12
2.32612024048096e+00 1.02381428461343e+01  9.99519318858647e-13
2.35257114228457e+00 1.05125643050068e+01  6.49750772084063e-13
2.37902204408818e+00 1.07943413105074e+01  4.17958773076653e-13
2.40547294589178e+00 1.10836710194707e+01  2.65985996972455e-13
2.43192384769539e+00 1.13807558732901e+01  1.67427367493230e-13
2.45837474949900e+00 1.16858037395639e+01  1.04216357448606e-13
2.48482565130261e+00 1.19990280575387e+01  6.41330747226025e-14
2.51127655310621e+00 1.23206479874506e+01  3.90081449987157e-14
2.53772745490982e+00 1.26508885638700e+01  2.34445093629252e-14
2.56417835671343e+00 1.29899808531557e+01  1.39193915232302e-14
2.59062925851703e+00 1.33381621151309e+01  8.16146701973646e-15
2.61708016032064e+00 1.36956759690907e+01  4.72449703173362e-15
2.64353106212425e+00 1.40627725642609e+01  2.69927786654014e-15
2.66998196392786e+00 1.44397087548254e+01  1.52161327059349e-15
2.69643286573146e+00 1.48267482796441e+01  8.46019440733969e-16
2.72288376753507e+00 1.52241619467889e+01  4.63793916914169e-16
2.74933466933868e+00 1.56322278230261e+01  2.50600680135544e-16
2.77578557114228e+00 1.60512314283764e+01  1.33410582624764e-16
2.80223647294589e+00 1.64814659358915e+01  6.99490718959677e-17
2.82868737474950e+00 1.69232323767839e+01  3.61064242525696e-17
2.85513827655311e+00 1.73768398510563e+01  1.83408482291472e-17
2.88158917835671e+00 1.78426057437759e+01  9.16437030068211e-18
2.90804008016032e+00 1.83208559471458e+01  4.50240152084843e-18
2.93449098196393e+00 1.88119250885289e+01  2.17394462728668e-18
2.96094188376754e+00 1.93161567645837e+01  1.03113084599890e-18
2.98739278557114e+00 1.98339037816756e+01  4.80211465071665e-19
3.01384368737475e+00 2.03655284027326e+01  2.19478016178595e-19
3.04029458917836e+00 2.09114026007174e+01  9.83941695241508e-20
3.06674549098196e+00 2.14719083188932e+01  4.32455254286549e-20
3.09319639278557e+00 2.20474377380664e+01  1.86240136086792e-20
3.11964729458918e+00 2.26383935509915e+01  7.85461457104670e-21
3.14609819639279e+00 2.32451892441321e+01  3.24224478521846e-21
3.17254909819639e+00 2.38682493869734e+01  1.30909820138705e-21
3.19900000000000e+00 2.45080099290896e+01  5.16673407550362e-22
density.PCC>