openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Cs_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Cs_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Cs_PBE13        # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             55
max.occupied.N           6
total.electron        55.0
valence.electron       9.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  0.0
 5   2.0  6.0   0.0  0.0  0.0
 6   1.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.7           # 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              5
<pseudo.NandL
 0  4  3  2.00  0.4  
 1  5  0  1.60  0.0  
 2  5  1  2.00  0.0  
 3  5  2  2.50  0.5  
 4  6  0  3.40  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           2.60          # 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  3.6 3.6 
 1  3.0 3.0 
 2  3.0 3.0 
 3  3.8 3.8 
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              0.2           # default=1.0     
pcc.ratio.origin       8.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao     12.0           # 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     3000            # 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     -1311.9212875373910    -1311.9212875373910
 n=  2  l=  0      -205.5912756071306     -205.5912756071306
 n=  2  l=  1      -180.5516340914009     -193.4536780321922
 n=  3  l=  0       -42.7083861679400      -42.7083861679400
 n=  3  l=  1       -35.1580326608414      -37.6295213179458
 n=  3  l=  2       -25.6830210759077      -26.2071088526443
 n=  4  l=  0        -8.0458028784520       -8.0458028784520
 n=  4  l=  1        -5.7191239832985       -6.2227589738410
 n=  4  l=  2        -2.6674448223900       -2.7508202103832
 n=  5  l=  0        -0.9723006305127       -0.9723006305127
 n=  5  l=  1        -0.4726058261471       -0.5319065791368
 n=  6  l=  0        -0.0763007013572       -0.0763007013572


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

 Eeigen =    -4804.3141655452500
 Ekin   =     8339.0273560141195
 EHart  =     3057.5598321926504
 Exc    =     -191.4431859815128
 Eec    =   -19009.7391121418586
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -7804.5951099166014


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 23354.7680071662 23354.7680071662
<VPS> L=0, dif of log deris for semi local    = 16563.4764038035 16563.4764038035
<VPS> L=1, dif of log deris for all electrons =  808.0929447058    0.3055649587
<VPS> L=1, dif of log deris for semi local    = 10760.3508004317    0.2592422052
<VPS> L=2, dif of log deris for all electrons =    0.2090349371    0.2453458282
<VPS> L=2, dif of log deris for semi local    =    0.4357331898    0.1368626007
<VPS> L=3, dif of log deris for all electrons =  633.5109057948  643.0000792091
<VPS> L=3, dif of log deris for semi local    =  690.6636906554  399.4608675388

<project.energies
11
 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
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-9.70000000000000e+00 6.12834950532221e-05  -6.92514384351896e+00   -2.60482040168734e+00 -2.60482040168734e+00  3.45704525361875e+00 3.45704525361875e+00  2.01764376971785e-04 2.52177888411097e-04  4.35028184226183e-04 6.71105841254163e-05  6.85733390091450e-04 5.65131025480861e-04  5.03460116122302e-09 5.08722428190281e-09  1.08273647936396e-08 1.07871307971168e-08  1.69351166291377e-08 1.67039324906544e-08  -1.48944076883241e-11 -1.50793832989158e-11  3.08569199534847e-11 3.11886762143815e-11  -5.20816717792671e-11 -5.26522576045156e-11
-9.67415030060120e+00 6.28883075778864e-05  -6.92514384351896e+00   -2.60482039555010e+00 -2.60482039555010e+00  3.45704525495120e+00 3.45704525495120e+00  2.07047920272533e-04 2.58781595232048e-04  4.46420136977749e-04 6.88679888904530e-05  7.03690484973435e-04 5.79929942362995e-04  5.30173278939661e-09 5.35714804780770e-09  1.14018555019594e-08 1.13594867240177e-08  1.78336794224987e-08 1.75902288515399e-08  -1.60954225420228e-11 -1.62953137142205e-11  3.33450765809950e-11 3.37035841034782e-11  -5.62812923829962e-11 -5.68978875604952e-11
-9.64830060120240e+00 6.45351448473385e-05  -6.92514384351896e+00   -2.60482038908722e+00 -2.60482038908722e+00  3.45704525635430e+00 3.45704525635430e+00  2.12469822139475e-04 2.65558231345765e-04  4.58110407384936e-04 7.06714142879188e-05  7.22117816922282e-04 5.95116394050094e-04  5.58303819309133e-09 5.64139373767069e-09  1.20068281955095e-08 1.19622113664740e-08  1.87799191885801e-08 1.85235513387415e-08  -1.73932815737470e-11 -1.76092910281453e-11  3.60338664335129e-11 3.64212823132434e-11  -6.08195506014815e-11 -6.14858651085633e-11
-9.62245090180361e+00 6.62251073509798e-05  -6.92514384351896e+00   -2.60482038228141e+00 -2.60482038228141e+00  3.45704525783183e+00 3.45704525783183e+00  2.18033705726989e-04 2.72512325199886e-04  4.70106807402977e-04 7.25220654463602e-05  7.41027699895441e-04 6.10700528800191e-04  5.87926942070183e-09 5.94072126051556e-09  1.26439002223327e-08 1.25969160625363e-08  1.97763656267482e-08 1.95063951182728e-08  -1.87957938415889e-11 -1.90292212805019e-11  3.89394676287230e-11 3.93581228993882e-11  -6.57237525759817e-11 -6.64437955450639e-11
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-9.46735270541082e+00 7.73358675537953e-05  -6.92514384351896e+00   -2.60482033315653e+00 -2.60482033315653e+00  3.45704526849925e+00 3.45704526849925e+00  2.54613793296804e-04 3.18232433847091e-04  5.48977861470844e-04 8.46892828942144e-05  8.65351863826264e-04 7.13159360831332e-04  8.01751800595708e-09 8.10131944391773e-09  1.72423970496469e-08 1.71783250841840e-08  2.69688895377375e-08 2.66007326706445e-08  -2.99319867289227e-11 -3.03037160133842e-11  6.20104496834983e-11 6.26771511856672e-11  -1.04663974630666e-10 -1.05810630991526e-10
-9.44150300601202e+00 7.93610387479043e-05  -6.92514384351896e+00   -2.60482032338328e+00 -2.60482032338328e+00  3.45704527062190e+00 3.45704527062190e+00  2.61281288438369e-04 3.26565891268553e-04  5.63353780306589e-04 8.69070157823834e-05  8.88012573907465e-04 7.31834651413273e-04  8.44292064840868e-09 8.53116851891314e-09  1.81572638782882e-08 1.80897923091809e-08  2.83998357337852e-08 2.80121447785426e-08  -3.23455610893607e-11 -3.27472648715178e-11  6.70106801320840e-11 6.77311413014774e-11  -1.13103584332812e-10 -1.14342701658858e-10
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-9.38980360721443e+00 8.35718675376360e-05  -6.92514384351896e+00   -2.60482030225364e+00 -2.60482030225364e+00  3.45704527521134e+00 3.45704527521134e+00  2.75144650009125e-04 3.43893197986800e-04  5.93244849819158e-04 9.15182276768330e-05  9.35129761197421e-04 7.70665171765957e-04  9.36263805787290e-09 9.46049908309125e-09  2.01351992876290e-08 2.00603778002450e-08  3.14935309710787e-08 3.10636074597985e-08  -3.77722607749730e-11 -3.82413594548337e-11  7.82532378290222e-11 7.90945726594058e-11  -1.32079269551783e-10 -1.33526276843257e-10
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-9.28640480961924e+00 9.26756486631612e-05  -6.92514384351896e+00   -2.60482025283876e+00 -2.60482025283876e+00  3.45704528594567e+00 3.45704528594567e+00  3.05117136614376e-04 3.81354708731255e-04  6.57869124112837e-04 1.01487634166430e-04  1.03699677650011e-03 8.54616473577260e-04  1.15135509987483e-08 1.16338939935692e-08  2.47609319587997e-08 2.46689214586074e-08  3.87286545610692e-08 3.81999631562844e-08  -5.15097639372466e-11 -5.21494704768871e-11  1.06713385037807e-10 1.07860707373227e-10  -1.80115562471955e-10 -1.82088836042805e-10
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2.88880360721443e+00 1.79717954080336e+01  -5.00784690448333e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  5.44361184409771e-15 2.32200988436428e-15  -2.08637573070436e-14 -4.08789646604114e-15  -1.78605103871096e-14 -2.49737431819582e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91465330661323e+00 1.84424174301045e+01  -4.88005438254404e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  2.41297903606161e-15 1.00097283498500e-15  -9.24823645647607e-15 -1.76221185627612e-15  -7.91699309498665e-15 -1.07656898412148e-15  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.94050300601202e+00 1.89253634900708e+01  -4.75552292846835e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  9.78892665560490e-16 3.94623216212768e-16  -3.75180670055923e-15 -6.94733853886416e-16  -3.21175045269826e-15 -4.24426214117858e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.96635270541082e+00 1.94209563138207e+01  -4.63416932483338e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  3.39290945396661e-16 1.32824131396562e-16  -1.30040207324339e-15 -2.33836777597941e-16  -1.11321485006205e-15 -1.42855362901762e-16  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99220240480962e+00 1.99295270783685e+01  -4.51591247779687e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  7.76677932255470e-17 2.95034194898839e-17  -2.97677734485086e-16 -5.19407467861654e-17  -2.54828318460969e-16 -3.17315959411826e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.01805210420842e+00 2.04514156331616e+01  -4.40067336290659e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.43614531395844e-17 -5.28952311801464e-18  5.50432126194938e-17 9.31220132339597e-18  4.71199813009692e-17 5.68900189338890e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.04390180360721e+00 2.09869707271834e+01  -4.28837497229276e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.64715036066881e-17 -1.30139805294792e-17  1.39784513191863e-16 2.29111026473587e-17  1.19663139598227e-16 1.39968306926981e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.06975150300601e+00 2.15365502420022e+01  -4.17894226320789e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.36485488274905e-17 -1.16225813282894e-17  1.28964960799002e-16 2.04615454851116e-17  1.10401014620931e-16 1.25003493044585e-17  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.09560120240481e+00 2.21005214309236e+01  -4.07230210787993e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.45789487185610e-17 -8.21128301966287e-18  9.42038594992448e-17 1.44559574676379e-17  8.06436228379549e-17 8.83142073062066e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12145090180361e+00 2.26792611644058e+01  -3.96838324464499e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.60107855283126e-17 -5.16884085008462e-18  6.13646177704753e-17 9.09974037239126e-18  5.25314473639980e-17 5.55920530653412e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.14730060120240e+00 2.32731561819005e+01  -3.86711623032716e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -9.69769848266668e-18 -3.02267967809401e-18  3.71684175290252e-17 5.32142527285062e-18  3.18181851159863e-17 3.25096039265047e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17315030060120e+00 2.38826033502897e+01  -3.76843339385190e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.56865302376075e-18 -1.67422582625599e-18  2.13430043458804e-17 2.94747329523187e-18  1.82707714791914e-17 1.80066775948324e-18  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -3.67226879100458e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.06175856090714e-18 -8.87073265829245e-19  1.17348173839796e-17 1.56169181130819e-18  1.00456413372576e-17 9.54067368931348e-19  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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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-9.67415030060120e+00 6.28883075778864e-05  2.45827100985798e-01
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-8.69186172344689e+00 1.67947064000865e-04  2.45827100985798e-01
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density.PCC>