openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Na_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Na_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Na_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             11
max.occupied.N            3
total.electron        11.0
valence.electron       9.0
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   1.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.5           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # 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 0.050         # default=0.300 
scf.Min.Mixing.Weight  0.001         # default=0.001 
scf.Max.Mixing.Weight  0.800         # 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  2  0  1.00  0.0   
 1  2  1  1.30  0.0  
 2  3  0  2.20  0.0
 3  3  1  2.20 -0.1
 4  3  2  1.20 -0.2
 5  4  0  2.50  0.2
pseudo.NandL> 
Blochl.projector.num    3            # default=1 which means KB-form
local.type            polynomial     # Simple|Polynomial
local.part.vps          0            # default=0
local.cutoff           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # default=3.0
log.deri.RadF.calc      on           # ON|OFF
log.deri.MinE          -2.5          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             60          # default=50
<log.deri.R
 0  2.5 2.5
 1  2.5 2.5
 2  2.5 2.5
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              0.08          # 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      9.0           # 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       40.000           # default=20.000 (Hartree)
num.of.partition     1200            # 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       -37.9682760236104      -37.9682760236104
 n=  2  l=  0        -2.0840148535008       -2.0840148535008
 n=  2  l=  1        -1.0507823889901       -1.0573496677137
 n=  3  l=  0        -0.1008148710160       -0.1008148710160


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

 Eeigen =      -86.5297927953497
 Ekin   =      162.4450998761237
 EHart  =       79.9571478694756
 Exc    =      -14.2928011835170
 Eec    =     -390.4897080999746
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -162.3802615378924


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    4.0079096081    4.0079096081
<VPS> L=0, dif of log deris for semi local    = 5877.2462434882 5877.2462434882
<VPS> L=1, dif of log deris for all electrons =   33.1737857378  115.6327876947
<VPS> L=1, dif of log deris for semi local    = 4422.9976477898 8512.6195719446
<VPS> L=2, dif of log deris for all electrons =    1.3750637366    1.5491675507
<VPS> L=2, dif of log deris for semi local    =    0.0310442714    0.0363794481

<project.energies
 8
 0   -1.00000000000000e+00  -1.00000000000000e+00
 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
project.energies>

<Pseudo.Potentials
-8.50000000000000e+00 2.03468369010644e-04  -1.37961774179486e+01   4.34551151744061e+00 4.34551151744061e+00  -7.11823437140065e+00 -7.11823437140065e+00  -2.18765351098272e+01 -2.18765351098272e+01  1.34916439187390e-02 1.35380828080674e-02  -2.26827465247101e-02 -2.27384396953591e-02  -2.01135194235322e-06 -2.01044171270959e-06  1.37262540496188e-05 1.33827190429758e-05  1.12927660740202e-05 1.08771056715841e-05
-8.47595390781563e+00 2.08420286699490e-04  -1.37961774179486e+01   4.34551159823260e+00 4.34551159823260e+00  -7.11823720936826e+00 -7.11823720936826e+00  -2.18765355243641e+01 -2.18765355243641e+01  1.38199971330338e-02 1.38675662295105e-02  -2.32347871464012e-02 -2.32918357437801e-02  -2.11044598151925e-06 -2.10949090723828e-06  1.44025107537582e-05 1.40420506738652e-05  1.18491311607858e-05 1.14129922546183e-05
-8.45190781563126e+00 2.13492721837393e-04  -1.37961774179486e+01   4.34551168217612e+00 4.34551168217612e+00  -7.11824018438766e+00 -7.11824018438766e+00  -2.18765359563674e+01 -2.18765359563674e+01  1.41563416471113e-02 1.42050684571314e-02  -2.38002629673187e-02 -2.38586999786055e-02  -2.21442212444858e-06 -2.21341999615170e-06  1.51120848669892e-05 1.47338658594780e-05  1.24329069068712e-05 1.19752805742790e-05
-8.42786172344689e+00 2.18688607521477e-04  -1.37961774179486e+01   4.34551176943517e+00 4.34551176943517e+00  -7.11824330323995e+00 -7.11824330323995e+00  -2.18765364067287e+01 -2.18765364067287e+01  1.45008719489721e-02 1.45507846483643e-02  -2.43795009590767e-02 -2.44393601742337e-02  -2.32352089962220e-06 -2.32246939908042e-06  1.58566178521084e-05 1.54597649807545e-05  1.30454437645968e-05 1.25652713758613e-05
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-8.35572344689379e+00 2.35047380053363e-04  -1.37961774179486e+01   4.34551205272261e+00 4.34551205272261e+00  -7.11825359523038e+00 -7.11825359523038e+00  -2.18765378770272e+01 -2.18765378770272e+01  1.55855941549644e-02 1.56392405185490e-02  -2.62031781981617e-02 -2.62675150884315e-02  -2.68413958829363e-06 -2.68292489109965e-06  1.83176218290303e-05 1.78591759670495e-05  1.50701433597528e-05 1.45154464900766e-05
-8.33167735470942e+00 2.40767852894732e-04  -1.37961774179486e+01   4.34551215498767e+00 4.34551215498767e+00  -7.11825736394900e+00 -7.11825736394900e+00  -2.18765384104217e+01 -2.18765384104217e+01  1.59649088991396e-02 1.60198608815923e-02  -2.68408966636613e-02 -2.69067993433862e-02  -2.81638011289249e-06 -2.81510557073646e-06  1.92200832955969e-05 1.87390510008573e-05  1.58126099999218e-05 1.52305846604277e-05
-8.30763126252505e+00 2.46627547919822e-04  -1.37961774179486e+01   4.34551226152222e+00 4.34551226152222e+00  -7.11826131577506e+00 -7.11826131577506e+00  -2.18765389673523e+01 -2.18765389673523e+01  1.63534552172531e-02 1.64097445940269e-02  -2.74941354579090e-02 -2.75616420336720e-02  -2.95513578191204e-06 -2.95379844638803e-06  2.01670066976737e-05 1.96622751951766e-05  1.65916560427655e-05 1.59809558305083e-05
-8.28358517034068e+00 2.52629853452811e-04  -1.37961774179486e+01   4.34551237255902e+00 4.34551237255902e+00  -7.11826545980482e+00 -7.11826545980482e+00  -2.18765395490590e+01 -2.18765395490590e+01  1.67514577822505e-02 1.68091171021275e-02  -2.81632722951150e-02 -2.82324218008546e-02  -3.10072757949140e-06 -3.09932435693307e-06  2.11605825607984e-05 2.06309842519702e-05  1.74090836613697e-05 1.67682958395714e-05
-8.25953907815631e+00 2.58778240281321e-04  -1.37961774179486e+01   4.34551248834007e+00 4.34551248834007e+00  -7.11826980557513e+00 -7.11826980557513e+00  -2.18765401568342e+01 -2.18765401568342e+01  1.71591467350030e-02 1.72182093389158e-02  -2.88486940812024e-02 -2.89195265007772e-02  -3.25349230382221e-06 -3.25201994814625e-06  2.22031093322108e-05 2.16474190938826e-05  1.82667838173435e-05 1.75944260472904e-05
-8.23549298597194e+00 2.65076263663375e-04  -1.37961774179486e+01   4.34551260909930e+00 4.34551260909930e+00  -7.11827436302560e+00 -7.11827436302560e+00  -2.18765407919628e+01 -2.18765407919628e+01  1.75767578173708e-02 1.76372578576801e-02  -2.95507971374370e-02 -2.96233534277389e-02  -3.41378334626257e-06 -3.41223845145944e-06  2.32969986978244e-05 2.27139310481401e-05  1.91667406351610e-05 1.84612575470919e-05
-8.21144689378758e+00 2.71527565383197e-04  -1.37961774179486e+01   4.34551273512971e+00 4.34551273512971e+00  -7.11827914274463e+00 -7.11827914274463e+00  -2.18765414559629e+01 -2.18765414559629e+01  1.80045325085461e-02 1.80665049687890e-02  -3.02699874295190e-02 -3.03443095441496e-02  -3.58197150885294e-06 -3.58035050110775e-06  2.44447811615006e-05 2.38329872861895e-05  2.01110359922742e-05 1.93707955873140e-05
-8.18740080160321e+00 2.78135875857047e-04  -1.37961774179486e+01   4.34551286668203e+00 4.34551286668203e+00  -7.11828415565280e+00 -7.11828415565280e+00  -2.18765421502250e+01 -2.18765421502250e+01  1.84427181646288e-02 1.85061988797465e-02  -3.10066808021962e-02 -3.10828117157172e-02  -3.75844586207464e-06 -3.75674499149975e-06  2.56491118985038e-05 2.50071765306557e-05  2.11018543348538e-05 2.03251442096942e-05
-8.16335470941884e+00 2.84905016290305e-04  -1.37961774179486e+01   4.34551300404333e+00 4.34551300404333e+00  -7.11828941328881e+00 -7.11828941328881e+00  -2.18765428762934e+01 -2.18765428762934e+01  1.88915681616897e-02 1.89565938387482e-02  -3.17613032196321e-02 -3.18392869524072e-02  -3.94361464490476e-06 -3.94182997686518e-06  2.69127768980944e-05 2.62392150441992e-05  2.21414877313463e-05 2.13265111169136e-05
-8.13930861723447e+00 2.91838900887055e-04  -1.37961774179486e+01   4.34551314754128e+00 4.34551314754128e+00  -7.11829492784817e+00 -7.11829492784817e+00  -2.18765436358831e+01 -2.18765436358831e+01  1.93513420422803e-02 1.94179502816949e-02  -3.25342910115982e-02 -3.26141726552385e-02  -4.13790620920068e-06 -4.13603361521195e-06  2.82386994084695e-05 2.75319529131558e-05  2.32323411747982e-05 2.23772127797538e-05
-8.11526252505010e+00 2.98941539113444e-04  -1.37961774179486e+01   4.34551329747605e+00 4.34551329747605e+00  -7.11830071198123e+00 -7.11830071198123e+00  -2.18765444306378e+01 -2.18765444306378e+01  1.98223056654644e-02 1.98905349827409e-02  -3.33260911256278e-02 -3.34079168690550e-02  -4.34177001059320e-06 -4.33980515877096e-06  2.96299466988551e-05 2.88883806403906e-05  2.43769381461359e-05 2.34796797956075e-05
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-7.97098597194389e+00 3.45338324081514e-04  -1.37961774179486e+01   4.34551435196634e+00 4.34551435196634e+00  -7.11834187193839e+00 -7.11834187193839e+00  -2.18765500437645e+01 -2.18765500437645e+01  2.28987955251230e-02 2.29776142557180e-02  -3.84983839044722e-02 -3.85929091104621e-02  -5.79407146764439e-06 -5.79144938191217e-06  3.95410281848793e-05 3.85514116654895e-05  3.25309116977538e-05 3.13335245090504e-05
-7.94693987975952e+00 3.53743006165372e-04  -1.37961774179486e+01   4.34551455720786e+00 4.34551455720786e+00  -7.11834995541429e+00 -7.11834995541429e+00  -2.18765511398351e+01 -2.18765511398351e+01  2.34560952331884e-02 2.35368322133949e-02  -3.94353325556066e-02 -3.95321582349772e-02  -6.07953020123153e-06 -6.07677893213725e-06  4.14891121500691e-05 4.04507397878427e-05  3.41336252659949e-05 3.28772459083539e-05
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3.33067735470942e+00 2.79572722811968e+01  -3.21919817863851e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.35472344689379e+00 2.86376832552185e+01  -3.14271232090078e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.37876953907816e+00 2.93346537522477e+01  -3.06804371269382e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.40281563126252e+00 3.00485867901850e+01  -2.99514917745979e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.42686172344689e+00 3.07798951953914e+01  -2.92398656448527e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.45090781563126e+00 3.15290018414024e+01  -2.85451472452802e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.47495390781563e+00 3.22963398934507e+01  -2.78669348602266e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.49900000000000e+00 3.30823530589417e+01  -2.72048363185178e-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  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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2.89784769539078e+00 1.81350711375046e+01  3.66691635983087e-15
2.92189378757515e+00 1.85764339890915e+01  2.34839056279721e-15
2.94593987975952e+00 1.90285385226539e+01  1.48899277377766e-15
2.96998597194389e+00 1.94916461642071e+01  9.34511018535172e-16
2.99403206412826e+00 1.99660247022305e+01  5.80441881464357e-16
3.01807815631263e+00 2.04519484425133e+01  3.56717694317740e-16
3.04212424849699e+00 2.09496983667708e+01  2.16863995625167e-16
3.06617034068136e+00 2.14595622951191e+01  1.30391292506592e-16
3.09021643286573e+00 2.19818350525054e+01  7.75185451580827e-17
3.11426252505010e+00 2.25168186391881e+01  4.55566909931530e-17
3.13830861723447e+00 2.30648224053661e+01  2.64592775439910e-17
3.16235470941884e+00 2.36261632300583e+01  1.51833922601242e-17
3.18640080160321e+00 2.42011657043365e+01  8.60610150014108e-18
3.21044689378757e+00 2.47901623190178e+01  4.81691247722666e-18
3.23449298597194e+00 2.53934936569246e+01  2.66151859184819e-18
3.25853907815631e+00 2.60115085898242e+01  1.45130439446684e-18
3.28258517034068e+00 2.66445644801615e+01  7.80767155778057e-19
3.30663126252505e+00 2.72930273877007e+01  4.14266948364288e-19
3.33067735470942e+00 2.79572722811968e+01  2.16716702627663e-19
3.35472344689379e+00 2.86376832552185e+01  1.11740692598880e-19
3.37876953907816e+00 2.93346537522477e+01  5.67657813987193e-20
3.40281563126252e+00 3.00485867901850e+01  2.84029510023153e-20
3.42686172344689e+00 3.07798951953914e+01  1.39921066531551e-20
3.45090781563126e+00 3.15290018414024e+01  6.78395252907992e-21
3.47495390781563e+00 3.22963398934507e+01  3.23590780916800e-21
3.49900000000000e+00 3.30823530589417e+01  1.51793720511971e-21
density.PCC>