openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Rh_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Rh_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Rh_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             45
max.occupied.N           5
total.electron        45.0
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   8.0  0.0
 5   1.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # 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  0.400         # 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              6
<pseudo.NandL
 0  4  1  1.10   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.40   1.7
 3  5  0  2.50   0.0
 4  5  1  2.60   0.7
 5  6  0  3.00  -0.2
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           1.60          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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  2.8 2.8 
 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              0.25          # default=1.0     
pcc.ratio.origin       5.5           # 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     3200            # 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      -844.8923469310364     -844.8923469310364
 n=  2  l=  0      -122.4032820583031     -122.4032820583031
 n=  2  l=  1      -108.0465421053647     -113.3475743610731
 n=  3  l=  0       -21.8606361311471      -21.8606361311471
 n=  3  l=  1       -17.4009089159752      -18.3124931753389
 n=  3  l=  2       -10.9282152979567      -11.1077700057836
 n=  4  l=  0        -3.0199037673167       -3.0199037673167
 n=  4  l=  1        -1.8011274599688       -1.9437315445207
 n=  4  l=  2        -0.2106490843995       -0.2249220560884
 n=  5  l=  0        -0.1580018180230       -0.1580018180230


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

 Eeigen =    -2878.9896833610069
 Ekin   =     5003.9047116890115
 EHart  =     1952.8682593844233
 Exc    =     -138.4261260643571
 Eec    =   -11608.8186639090673
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4790.4718188999896


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    8.6073076639    8.6073076639
<VPS> L=0, dif of log deris for semi local    = 2613.3425775669 2613.3425775669
<VPS> L=1, dif of log deris for all electrons = 123897.6925145810 178334.7304540316
<VPS> L=1, dif of log deris for semi local    = 79976.3312620669 4248.9624810978
<VPS> L=2, dif of log deris for all electrons =    0.0053532988  101.9291969182
<VPS> L=2, dif of log deris for semi local    =    0.0037739992   75.7796637142
<VPS> L=3, dif of log deris for all electrons =    1.4713130513    1.8520727046
<VPS> L=3, dif of log deris for semi local    =    1.2218816351    1.4196757969

<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
-9.00000000000000e+00 1.23409804086680e-04  -1.87496461415375e+01   2.19774978636779e+00 2.19774978636779e+00  1.75326316051939e+00 1.75326316051939e+00  -3.43520356810567e-03 -2.84788699557224e-03  -8.20232490094578e-03 -9.04939225401974e-03  -2.69441564517062e-07 -2.80704225688983e-07  5.18430091686030e-07 5.40039775217327e-07  -7.96689266720598e-07 -8.30292467498676e-07  -2.49281502597565e-10 -2.50170991590836e-10  6.05502021548472e-10 6.07346855508293e-10  -1.08109314070162e-09 -1.08414541635928e-09
-8.97555310621243e+00 1.26463970795229e-04  -1.87496461415375e+01   2.19774981799053e+00 2.19774981799053e+00  1.75326316110796e+00 1.75326316110796e+00  -3.52021856383248e-03 -2.91836698129816e-03  -8.40531737071690e-03 -9.27334807743808e-03  -2.82942960392645e-07 -2.94769980098421e-07  5.44408005976828e-07 5.67100525006064e-07  -8.36610416489176e-07 -8.71897433627544e-07  -2.68251096681507e-10 -2.69208273187813e-10  6.51578956418042e-10 6.53564176850746e-10  -1.16336117023137e-09 -1.16664571514612e-09
-8.95110621242485e+00 1.29593722538150e-04  -1.87496461415375e+01   2.19774985119833e+00 2.19774985119833e+00  1.75326316172615e+00 1.75326316172615e+00  -3.60733752480427e-03 -2.99059121737441e-03  -8.61333352832682e-03 -9.50284639236623e-03  -2.97120895116336e-07 -3.09540552688854e-07  5.71687642563855e-07 5.95517256686110e-07  -8.78531967420208e-07 -9.15587174948167e-07  -2.88664221423835e-10 -2.89694236264956e-10  7.01162211336951e-10 7.03298501242506e-10  -1.25188955630926e-09 -1.25542404549213e-09
-8.92665931863727e+00 1.32800929906659e-04  -1.87496461415375e+01   2.19774988607058e+00 2.19774988607058e+00  1.75326316237545e+00 1.75326316237545e+00  -3.69661252028972e-03 -3.06460287078396e-03  -8.82649770053674e-03 -9.73802436493399e-03  -3.12009269241241e-07 -3.25051261056930e-07  6.00334229194330e-07 6.25357916888086e-07  -9.22554157220054e-07 -9.61466157048575e-07  -3.10630725284230e-10 -3.11739121244402e-10  7.54518607001870e-10 7.56817462325257e-10  -1.34715469375029e-09 -1.35095814722894e-09
-8.90221242484970e+00 1.36087509785682e-04  -1.87496461415375e+01   2.19774992269029e+00 2.19774992269029e+00  1.75326316305728e+00 1.75326316305728e+00  -3.78809690817492e-03 -3.14044617681192e-03  -9.04493729094321e-03 -9.97902255585182e-03  -3.27643682036505e-07 -3.41339192521684e-07  6.30416262099638e-07 6.56693856966762e-07  -9.68782246386314e-07 -1.00964408016215e-06  -3.34268815868303e-10 -3.35461557521410e-10  8.11935268382687e-10 8.14409059876624e-10  -1.44966922961900e-09 -1.45376211478943e-09
-8.87776553106212e+00 1.39455426499535e-04  -1.87496461415375e+01   2.19774996114502e+00 2.19774996114502e+00  1.75326316377329e+00 1.75326316377329e+00  -3.88184536685455e-03 -3.21816646548424e-03  -9.26878285612302e-03 -1.02259850044190e-02  -3.44061516607858e-07 -3.58443292803123e-07  6.62005669774720e-07 6.89600003607255e-07  -1.01732676989257e-06 -1.06023614146803e-06  -3.59705696034044e-10 -3.60989201840571e-10  8.73721169817990e-10 8.76383209613237e-10  -1.55998482191880e-09 -1.56438916368590e-09
-8.85331863727455e+00 1.42906692985967e-04  -1.87496461415375e+01   2.19775000152673e+00 2.19775000152673e+00  1.75326316452519e+00 1.75326316452519e+00  -3.97791392791182e-03 -3.29781018866031e-03  -9.49816818366152e-03 -1.04790593146098e-02  -3.61302029283520e-07 -3.76404459144465e-07  6.95177984964753e-07 7.24155037980619e-07  -1.06830380148631e-06 -1.11336331053680e-06  -3.87078248404097e-10 -3.88459425250569e-10  9.40208797687832e-10 9.43073410929293e-10  -1.67869510820987e-09 -1.68343460750922e-09
-8.82887174348697e+00 1.46443371999250e-04  -1.87496461415375e+01   2.19775004393203e+00 2.19775004393203e+00  1.75326316531479e+00 1.75326316531479e+00  -4.07636000960720e-03 -3.37942494779611e-03  -9.73323037211189e-03 -1.07383967432896e-02  -3.79406443479109e-07 -3.95265638100598e-07  7.30012525269765e-07 7.60441583876591e-07  -1.12183523123026e-06 -1.16915261857807e-06  -4.16533771967405e-10 -4.18020052334173e-10  1.01175593961099e-09 1.01483854154512e-09  -1.80643890013002e-09 -1.81153906146898e-09
-8.80442484969940e+00 1.50067577343047e-04  -1.87496461415375e+01   2.19775008846215e+00 2.19775008846215e+00  1.75326316614395e+00 1.75326316614395e+00  -4.17724245119605e-03 -3.46305952239453e-03  -9.97410991293339e-03 -1.10041522906149e-02  -3.98418048266001e-07 -4.15071928226598e-07  7.66592582799092e-07 7.98546405263379e-07  -1.17804905695069e-06 -1.22773746218166e-06  -4.48230774734062e-10 -4.49830156691452e-10  1.08874760979484e-09 1.09206478872315e-09  -1.94390362100919e-09 -1.94939188971332e-09
-8.77997795591182e+00 1.53781475133792e-04  -1.87496461415375e+01   2.19775013522371e+00 2.19775013522371e+00  1.75326316701466e+00 1.75326316701466e+00  -4.28062154809548e-03 -3.54876389915963e-03  -1.02209507744570e-02 -1.12764847926697e-02  -4.18382301878821e-07 -4.35870687911838e-07  8.05005623329177e-07 8.38560613746981e-07  -1.23707969029006e-06 -1.28925792227910e-06  -4.82339826708849e-10 -4.84060916956894e-10  1.17159812089865e-09 1.17516772744377e-09  -2.09182900507613e-09 -2.09773491497981e-09
-8.75553106212425e+00 1.57587285095337e-04  -1.87496461415375e+01   2.19775018432850e+00 2.19775018432850e+00  1.75326316792905e+00 1.75326316792905e+00  -4.38655908792149e-03 -3.63658930187256e-03  -1.04739004879291e-02 -1.15555570163944e-02  -4.39346940409578e-07 -4.57711648617534e-07  8.45343495440943e-07 8.80579886425978e-07  -1.29906827809536e-06 -1.35386109908774e-06  -5.19044477773556e-10 -5.20896537956930e-10  1.26075331355956e-09 1.26459455672417e-09  -2.25101107816391e-09 -2.25736641053968e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.87496461415375e+01   2.19775023589385e+00 2.19775023589385e+00  1.75326316888923e+00 1.75326316888923e+00  -4.49511838741805e-03 -3.72658822200678e-03  -1.07331102356841e-02 -1.18415357568639e-02  -4.61362091948315e-07 -4.80647033788471e-07  8.87702650136732e-07 9.24704694662761e-07  -1.36416303991096e-06 -1.42170146383841e-06  -5.58542245417411e-10 -5.60535241964789e-10  1.35669295557893e-09 1.36082650611445e-09  -2.42230644133519e-09 -2.42914539591723e-09
-8.70663727454910e+00 1.65483796456247e-04  -1.87496461415375e+01   2.19775029004315e+00 2.19775029004315e+00  1.75326316989755e+00 1.75326316989755e+00  -4.60636433030001e-03 -3.81881445010090e-03  -1.09987349414996e-02 -1.21345919369728e-02  -4.84480396443207e-07 -5.04731683723264e-07  9.32184371461995e-07 9.71040544318226e-07  -1.43251962238265e-06 -1.49294122812792e-06  -6.01045677630879e-10 -6.03190335386930e-10  1.45993332367955e-09 1.46438142532097e-09  -2.60663688047880e-09 -2.61399625950071e-09
-8.68219038076152e+00 1.69579217445540e-04  -1.87496461415375e+01   2.19775034690586e+00 2.19775034690586e+00  1.75326317095640e+00 1.75326317095640e+00  -4.72036340603255e-03 -3.91332310790796e-03  -1.12709333631861e-02 -1.24349007095874e-02  -5.08757131566702e-07 -5.30023186701696e-07  9.78895018683160e-07 1.01969822802429e-06  -1.50430147142058e-06 -1.56775073177908e-06  -6.46783496682539e-10 -6.49091356621147e-10  1.57102998172706e-09 1.57581657089231e-09  -2.80499432668293e-09 -2.81291373292027e-09
-8.65774348697395e+00 1.73775992606291e-04  -1.87496461415375e+01   2.19775040661792e+00 2.19775040661792e+00  1.75326317206830e+00 1.75326317206830e+00  -4.83718374957032e-03 -4.01017068134034e-03  -1.15498681874698e-02 -1.27426415622252e-02  -5.34250344888649e-07 -5.56582016682685e-07  1.02794628060067e-06 1.07079409009747e-06  -1.57968022301061e-06 -1.64630885013614e-06  -6.96001829933968e-10 -6.98485311263265e-10  1.69058077036568e-09 1.69573160496385e-09  -3.01844619407788e-09 -3.02696824396116e-09
-8.63329659318637e+00 1.78076630268681e-04  -1.87496461415375e+01   2.19775046932212e+00 2.19775046932212e+00  1.75326317323595e+00 1.75326317323595e+00  -4.95689518208012e-03 -4.10941505422999e-03  -1.18357061272214e-02 -1.30579984243250e-02  -5.61020992672466e-07 -5.84471677902133e-07  1.07945544260541e-06 1.12445030472698e-06  -1.65883611360891e-06 -1.72880342176905e-06  -7.48965534316020e-10 -7.51638001309428e-10  1.81922902415644e-09 1.82477182219787e-09  -3.24814112387303e-09 -3.25731167681801e-09
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-8.58440280561122e+00 1.86999838338283e-04  -1.87496461415375e+01   2.19775060431416e+00 2.19775060431416e+00  1.75326317574973e+00 1.75326317574973e+00  -5.20527928115887e-03 -4.31533293173685e-03  -1.24287789356155e-02 -1.37123187665396e-02  -6.18653841956979e-07 -6.44513581054334e-07  1.19034628807389e-06 1.23996340517972e-06  -1.82924586735423e-06 -1.90640081259326e-06  -8.67290792090009e-10 -8.70385468549127e-10  2.10663977018359e-09 2.11305824668777e-09  -3.76129842810878e-09 -3.77191779005273e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.49004008016032e+00 1.20617595480132e+01  2.14839422566400e-13
2.51448697394790e+00 1.23602660137734e+01  1.45777074457529e-13
2.53893386773547e+00 1.26661599680460e+01  9.80664350894489e-14
2.56338076152305e+00 1.29796242376465e+01  6.53933767547882e-14
2.58782765531062e+00 1.33008461740193e+01  4.32168420015854e-14
2.61227454909820e+00 1.36300177652139e+01  2.83008219744208e-14
2.63672144288577e+00 1.39673357506328e+01  1.83607217766840e-14
2.66116833667335e+00 1.43130017386184e+01  1.17988583244461e-14
2.68561523046092e+00 1.46672223269502e+01  7.50864261545360e-15
2.71006212424850e+00 1.50302092263250e+01  4.73110384074623e-15
2.73450901803607e+00 1.54021793868913e+01  2.95085685445970e-15
2.75895591182365e+00 1.57833551279168e+01  1.82146146980503e-15
2.78340280561122e+00 1.61739642706641e+01  1.11243864917977e-15
2.80784969939880e+00 1.65742402745547e+01  6.72064339328379e-16
2.83229659318637e+00 1.69844223767035e+01  4.01527383512318e-16
2.85674348697395e+00 1.74047557349061e+01  2.37178962283712e-16
2.88119038076152e+00 1.78354915741645e+01  1.38476873546122e-16
2.90563727454910e+00 1.82768873368397e+01  7.98910370064973e-17
2.93008416833667e+00 1.87292068365197e+01  4.55317568949125e-17
2.95453106212425e+00 1.91927204156958e+01  2.56270291149481e-17
2.97897795591182e+00 1.96677051073412e+01  1.42402525376835e-17
3.00342484969940e+00 2.01544448004876e+01  7.80974472147299e-18
3.02787174348697e+00 2.06532304099010e+01  4.22586758071754e-18
3.05231863727455e+00 2.11643600499547e+01  2.25533476478614e-18
3.07676553106212e+00 2.16881392128074e+01  1.18679140466645e-18
3.10121242484970e+00 2.22248809509891e+01  6.15536972431363e-19
3.12565931863728e+00 2.27749060645070e+01  3.14553391337810e-19
3.15010621242485e+00 2.33385432925810e+01  1.58319797854351e-19
3.17455310621243e+00 2.39161295101248e+01  7.84536429018189e-20
3.19900000000000e+00 2.45080099290896e+01  3.82614295467391e-20
density.PCC>