/usr/share/openmx/DFT_DATA13/VPS/Os

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Os_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Os_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             76
max.occupied.N           6
total.electron        76.0
valence.electron      14.0 
<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   6.0  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  2.40  0.0
 4  6  1  2.80 -0.6 
 5  7  0  3.00  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  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              0.3           # 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     -2704.4648493972609    -2704.4648493972609
 n=  2  l=  0      -470.1635470226497     -470.1635470226497
 n=  2  l=  1      -394.0035608728447     -449.9962474105239
 n=  3  l=  0      -109.3053301468187     -109.3053301468187
 n=  3  l=  1       -88.1306994737163     -100.3315616397249
 n=  3  l=  2       -70.4765664982180      -73.1152859663859
 n=  4  l=  0       -23.0117609515841      -23.0117609515841
 n=  4  l=  1       -16.3870222953615      -19.2594723045872
 n=  4  l=  2        -9.7065499646031      -10.2370199780180
 n=  4  l=  3        -1.8238802740003       -1.9257896108411
 n=  5  l=  0        -3.3412856667236       -3.3412856667236
 n=  5  l=  1        -1.7334003616378       -2.1836998649775
 n=  5  l=  2        -0.2174864020404       -0.2554099827838
 n=  6  l=  0        -0.2344069312856       -0.2344069312856


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

 Eeigen =   -10682.4628432872541
 Ekin   =    19852.3020758225903
 EHart  =     6771.4340598878534
 Exc    =     -333.0580779012190
 Eec    =   -43635.4850107879902
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -17344.8069529787645


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.6393706692    0.6393706692
<VPS> L=0, dif of log deris for semi local    =  497.5202836270  497.5202836270
<VPS> L=1, dif of log deris for all electrons =  596.3164286104 20678.4113911913
<VPS> L=1, dif of log deris for semi local    = 17228.9686505099 1991.4510327976
<VPS> L=2, dif of log deris for all electrons =  231.5461331631    0.2000738589
<VPS> L=2, dif of log deris for semi local    =  298.9598029493    0.2174646014
<VPS> L=3, dif of log deris for all electrons =   50.7275461908  377.2015169834
<VPS> L=3, dif of log deris for semi local    =  274.4333410871 15457.4913921202

<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  -1.33034066500536e+01   1.29700101319128e+00 1.29700101319128e+00  1.00331491908583e+00 1.00331491908583e+00  -3.33868554503991e-04 -3.07714081708225e-04  1.91020111932232e-03 6.00572654334201e-04  -1.46110831990609e-08 -1.72683056810393e-08  3.01914387048126e-08 3.57891143035664e-08  -4.98428086145514e-08 -5.86234362936879e-08  -1.63363738362895e-12 -1.44014604636227e-12  7.60688092404317e-13 1.38702881442997e-12  -5.78392421655688e-12 -5.62737295584233e-12
-9.97354909819639e+00 4.66168218439265e-05  -1.33034066500536e+01   1.29700100428225e+00 1.29700100428225e+00  1.00331491963571e+00 1.00331491963571e+00  -3.42817511017361e-04 -3.15961998220857e-04  1.96140182550995e-03 6.16670302489332e-04  -1.54048464959811e-08 -1.82064255357887e-08  3.18316220906066e-08 3.77333976233116e-08  -5.25505744590740e-08 -6.18082194733493e-08  -1.76855310539560e-12 -1.55908207540156e-12  8.23510346598456e-13 1.50157809900540e-12  -6.26159589442074e-12 -6.09211567742661e-12
-9.94709819639279e+00 4.78663312960476e-05  -1.33034066500536e+01   1.29700099488919e+00 1.29700099488919e+00  1.00331492021547e+00 1.00331492021547e+00  -3.52006333850397e-04 -3.24430990502247e-04  2.01397490653935e-03 6.33199429276643e-04  -1.62417318641029e-08 -1.91955097917922e-08  3.35609102573066e-08 3.97833062900304e-08  -5.54054426849460e-08 -6.51660195299564e-08  -1.91461098887893e-12 -1.68784056584266e-12  8.91520845022977e-13 1.62558756091121e-12  -6.77871660764891e-12 -6.59523968245167e-12
-9.92064729458918e+00 4.91493323893655e-05  -1.33034066500536e+01   1.29700098498584e+00 1.29700098498584e+00  1.00331492082673e+00 1.00331492082673e+00  -3.61441452339129e-04 -3.33126984230264e-04  2.06795714729222e-03 6.50171599975045e-04  -1.71240819577453e-08 -2.02383271466411e-08  3.53841439208965e-08 4.19445785177691e-08  -5.84154047920500e-08 -6.87062357970882e-08  -2.07273122162966e-12 -1.82723271634967e-12  9.65148064473072e-13 1.75983847918644e-12  -7.33854429775371e-12 -7.13991473097562e-12
-9.89419639278557e+00 5.04667228281981e-05  -1.33034066500536e+01   1.29700097454446e+00 1.29700097454446e+00  1.00331492147121e+00 1.00331492147121e+00  -3.71129468150392e-04 -3.42056063913662e-04  2.12338631862416e-03 6.67598689857095e-04  -1.80543666985184e-08 -2.13377967104907e-08  3.73064267746179e-08 4.42232642554082e-08  -6.15888864273478e-08 -7.24387782375266e-08  -2.24390998588881e-12 -1.97813671931123e-12  1.04485586796630e-12 1.90517665564975e-12  -7.94460596689252e-12 -7.72957236114018e-12
-9.86774549098196e+00 5.18194243787784e-05  -1.33034066500536e+01   1.29700096353583e+00 1.29700096353583e+00  1.00331492215069e+00 1.00331492215069e+00  -3.81077159900941e-04 -3.51224477149359e-04  2.18030120379239e-03 6.85492892497998e-04  -1.90351901892604e-08 -2.24969961773893e-08  3.93331397755005e-08 4.66257421220018e-08  -6.49347709704008e-08 -7.63740951837551e-08  -2.42922573469193e-12 -2.14150329359012e-12  1.13114642715222e-12 2.06251774358330e-12  -8.60071989853361e-12 -8.36792750839843e-12
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-9.81484368737475e+00 5.46345720766889e-05  -1.33034066500536e+01   1.29700093969182e+00 1.29700093969182e+00  1.00331492362243e+00 1.00331492362243e+00  -4.01779599021289e-04 -3.70305136451640e-04  2.29874847421862e-03 7.22733053289431e-04  -2.11595848714182e-08 -2.50077406754988e-08  4.37228575600779e-08 5.18293401713776e-08  -7.21817215129158e-08 -8.48977148461000e-08  -2.84703467970826e-12 -2.50982609665266e-12  1.32569528620345e-12 2.41725561328169e-12  -1.00799804111287e-11 -9.80714944351880e-12
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-9.76194188376754e+00 5.76026557953301e-05  -1.33034066500536e+01   1.29700091318668e+00 1.29700091318668e+00  1.00331492525844e+00 1.00331492525844e+00  -4.23606721069772e-04 -3.90422373742931e-04  2.42363052217203e-03 7.61996326975492e-04  -2.35210695277348e-08 -2.77986931561589e-08  4.86024834032354e-08 5.76136782006556e-08  -8.02374574116647e-08 -9.43726006619634e-08  -3.33670368760795e-12 -2.94149771047355e-12  1.55370511681854e-12 2.83300578515239e-12  -1.18136628422496e-11 -1.14939069565979e-11
-9.73549098196393e+00 5.91466276929535e-05  -1.33034066500536e+01   1.29700089884463e+00 1.29700089884463e+00  1.00331492614369e+00 1.00331492614369e+00  -4.34961004236181e-04 -4.00887189426931e-04  2.48859310024335e-03 7.82420747830850e-04  -2.47988777104311e-08 -2.93088879853706e-08  5.12428672030483e-08 6.07436051491653e-08  -8.45964462444226e-08 -9.94994968243047e-08  -3.61226899356386e-12 -3.18442450064570e-12  1.68201954495615e-12 3.06697265145156e-12  -1.27893070464125e-11 -1.24431437729449e-11
-9.70904008016032e+00 6.07319839536367e-05  -1.33034066500536e+01   1.29700088372340e+00 1.29700088372340e+00  1.00331492707705e+00 1.00331492707705e+00  -4.46619625687498e-04 -4.11632502274074e-04  2.55529692376875e-03 8.03392621383728e-04  -2.61461042392449e-08 -3.09011258228750e-08  5.40266927796753e-08 6.40435688487046e-08  -8.91922419768327e-08 -1.04904917303200e-07  -3.91059216020981e-12 -3.44741366416271e-12  1.82093095977156e-12 3.32026192601308e-12  -1.38455258888949e-11 -1.34707743447561e-11
-9.68258917835671e+00 6.23598338368870e-05  -1.33034066500536e+01   1.29700086778069e+00 1.29700086778069e+00  1.00331492806111e+00 1.00331492806111e+00  -4.58590742854984e-04 -4.22665830683446e-04  2.62378866475206e-03 8.24926621460533e-04  -2.75665203427576e-08 -3.25798637460142e-08  5.69617527665725e-08 6.75228067341701e-08  -9.40377094060227e-08 -1.10603993240670e-07  -4.23355267023781e-12 -3.73212207396093e-12  1.97131452494002e-12 3.59446937094906e-12  -1.49889737138795e-11 -1.45832729056309e-11
-9.65613827655311e+00 6.40313163346162e-05  -1.33034066500536e+01   1.29700085097186e+00 1.29700085097186e+00  1.00331492909863e+00 1.00331492909863e+00  -4.70882731820242e-04 -4.33994894576060e-04  2.69411624618184e-03 8.47037815202143e-04  -2.90641021257189e-08 -3.43498009677914e-08  6.00562631406327e-08 7.11910580743329e-08  -9.91464122234522e-08 -1.16612677794762e-07  -4.58318522546342e-12 -4.04034343763133e-12  2.13411768048101e-12 3.89132253612197e-12  -1.62268544218038e-11 -1.57876483707956e-11
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-9.60323647294589e+00 6.75098886062023e-05  -1.33034066500536e+01   1.29700081456507e+00 1.29700081456507e+00  1.00331493134585e+00 1.00331493134585e+00  -4.96463958043212e-04 -4.57572148658875e-04  2.84047707934246e-03 8.93054082352123e-04  -3.23077589152323e-08 -3.81833604779283e-08  6.67587549160297e-08 7.91362324203680e-08  -1.10211503132450e-07 -1.29627065832771e-07  -5.37145934669559e-12 -4.73525276733516e-12  2.50117021156118e-12 4.56060136724238e-12  -1.90177539319317e-11 -1.85030076733907e-11
-9.57678557114228e+00 6.93194123057694e-05  -1.33034066500536e+01   1.29700079486519e+00 1.29700079486519e+00  1.00331493256184e+00 1.00331493256184e+00  -5.09771094251404e-04 -4.69836835642603e-04  2.91661273826947e-03 9.16991352915860e-04  -3.40629137393761e-08 -4.02577138711188e-08  7.03854982907395e-08 8.34353959831134e-08  -1.16198865217849e-07 -1.36669199887268e-07  -5.81506716317540e-12 -5.12631877102741e-12  2.70773207554717e-12 4.93724359467903e-12  -2.05883558382849e-11 -2.00310986998320e-11
-9.55033466933868e+00 7.11774381742320e-05  -1.33034066500536e+01   1.29700077409509e+00 1.29700077409509e+00  1.00331493384389e+00 1.00331493384389e+00  -5.23434912682041e-04 -4.82430263239295e-04  2.99478912368766e-03 9.41570233983124e-04  -3.59134192948611e-08 -4.24447588116893e-08  7.42092685188727e-08 8.79681163712527e-08  -1.22511497383194e-07 -1.44093905677938e-07  -6.29531081395551e-12 -5.54968138623277e-12  2.93135307583868e-12 5.34499123032872e-12  -2.22886676121876e-11 -2.16853887865553e-11
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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1.90290581162325e+00 6.70535064640323e+00  3.14391242240438e-10
1.92935671342685e+00 6.88507973734206e+00  2.35081819257781e-10
1.95580761523046e+00 7.06962625660539e+00  1.74507217345294e-10
1.98225851703407e+00 7.25911932973179e+00  1.28570965207495e-10
2.00870941883768e+00 7.45369154331901e+00  9.39960222298598e-11
2.03516032064128e+00 7.65347903779371e+00  6.81747009287072e-11
2.06161122244489e+00 7.85862160266762e+00  4.90455490058435e-11
2.08806212424850e+00 8.06926277434704e+00  3.49910624955657e-11
2.11451302605210e+00 8.28554993656396e+00  2.47523318971715e-11
2.14096392785571e+00 8.50763442349914e+00  1.73579134523711e-11
2.16741482965932e+00 8.73567162566926e+00  1.20648565807002e-11
2.19386573146293e+00 8.96982109865229e+00  8.31017548766800e-12
2.22031663326653e+00 9.21024667472704e+00  5.67127351532147e-12
2.24676753507014e+00 9.45711657750521e+00  3.83398841012959e-12
2.27321843687375e+00 9.71060353963587e+00  2.56706205427645e-12
2.29966933867735e+00 9.97088492366496e+00  1.70196529568549e-12
2.32612024048096e+00 1.02381428461343e+01  1.11713264345907e-12
2.35257114228457e+00 1.05125643050068e+01  7.25782908710535e-13
2.37902204408818e+00 1.07943413105074e+01  4.66618525779084e-13
2.40547294589178e+00 1.10836710194707e+01  2.96805929399439e-13
2.43192384769539e+00 1.13807558732901e+01  1.86739943970203e-13
2.45837474949900e+00 1.16858037395639e+01  1.16185253580217e-13
2.48482565130261e+00 1.19990280575387e+01  7.14669396446113e-14
2.51127655310621e+00 1.23206479874506e+01  4.34497206130667e-14
2.53772745490982e+00 1.26508885638700e+01  2.61023413609197e-14
2.56417835671343e+00 1.29899808531557e+01  1.54903526660930e-14
2.59062925851703e+00 1.33381621151309e+01  9.07834531799670e-15
2.61708016032064e+00 1.36956759690907e+01  5.25273111271816e-15
2.64353106212425e+00 1.40627725642609e+01  2.99958701851677e-15
2.66998196392786e+00 1.44397087548254e+01  1.69003396996185e-15
2.69643286573146e+00 1.48267482796441e+01  9.39165053820329e-16
2.72288376753507e+00 1.52241619467889e+01  5.14577376322657e-16
2.74933466933868e+00 1.56322278230261e+01  2.77885763319220e-16
2.77578557114228e+00 1.60512314283764e+01  1.47852292515006e-16
2.80223647294589e+00 1.64814659358915e+01  7.74764945702716e-17
2.82868737474950e+00 1.69232323767839e+01  3.99687508229537e-17
2.85513827655311e+00 1.73768398510563e+01  2.02909794302531e-17
2.88158917835671e+00 1.78426057437759e+01  1.01329254355979e-17
2.90804008016032e+00 1.83208559471458e+01  4.97540063739013e-18
2.93449098196393e+00 1.88119250885289e+01  2.40098214651189e-18
2.96094188376754e+00 1.93161567645837e+01  1.13819838236037e-18
2.98739278557114e+00 1.98339037816756e+01  5.29797258880327e-19
3.01384368737475e+00 2.03655284027326e+01  2.42020686143097e-19
3.04029458917836e+00 2.09114026007174e+01  1.08449580434998e-19
3.06674549098196e+00 2.14719083188932e+01  4.76443632417113e-20
3.09319639278557e+00 2.20474377380664e+01  2.05106593510527e-20
3.11964729458918e+00 2.26383935509915e+01  8.64747672318027e-21
3.14609819639279e+00 2.32451892441321e+01  3.56845027319569e-21
3.17254909819639e+00 2.38682493869734e+01  1.44031026142333e-21
3.19900000000000e+00 2.45080099290896e+01  5.68134221538499e-22
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Os_CA13.vps
