/usr/share/openmx/DFT_DATA13/VPS/Y

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

#
# File Name
#

System.CurrentDir    ./             # default=./
System.Name            Y_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Y_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             39
max.occupied.N            5
total.electron        39.0
valence.electron      11.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   1.0  0.0
 5   2.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.6           # 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              7
<pseudo.NandL
 0  4  0  1.50  0.0   
 1  4  1  1.50  0.0   
 2  4  2  1.50  0.0  
 3  4  3  1.70  0.0  
 4  5  0  2.30  0.0  
 5  5  1  3.10  0.0  
 6  6  0  3.10  0.0  
pseudo.NandL> 
Blochl.projector.num    4            # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.90          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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             70          # default=50
<log.deri.R
 0  3.1 3.1
 1  3.1 3.1
 2  3.1 3.1
 3  3.1 3.1
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              0.1          # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                 5            # default=7 
radial.cutoff.pao     11.0           # 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       30.000           # 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      -617.8432176167107     -617.8432176167107
 n=  2  l=  0       -84.6381286067720      -84.6381286067720
 n=  2  l=  1       -74.5336210974777      -77.3441750557465
 n=  3  l=  0       -13.4778556554100      -13.4778556554100
 n=  3  l=  1       -10.3490612048314      -10.7889546534056
 n=  3  l=  2        -5.5088491171844       -5.5874614033336
 n=  4  l=  0        -1.7567584050577       -1.7567584050577
 n=  4  l=  1        -1.0054379314736       -1.0595813970041
 n=  4  l=  2        -0.0952129311502       -0.0983926008306
 n=  5  l=  0        -0.1554301176545       -0.1554301176545


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

 Eeigen =    -2016.5636301916074
 Ekin   =     3493.6672669345526
 EHart  =     1401.7701938512857
 Exc    =     -105.8274687511733
 Eec    =    -8173.5086342219574
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -3383.8986421872924


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  491.0361000948  491.0361000948
<VPS> L=0, dif of log deris for semi local    = 2302.9803562887 2302.9803562887
<VPS> L=1, dif of log deris for all electrons =   16.6352292097  286.5050211806
<VPS> L=1, dif of log deris for semi local    = 1533.3899899198 1491.8196535599
<VPS> L=2, dif of log deris for all electrons =    0.0256541150   61.5483254374
<VPS> L=2, dif of log deris for semi local    =    0.4712170252   42.6791806223
<VPS> L=3, dif of log deris for all electrons =   10.5878182255    9.9906673212
<VPS> L=3, dif of log deris for semi local    =    3.4692414518    3.1958602106

<project.energies
13
 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
 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
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.00000000000000e+00 3.35462627902512e-04  -1.15801100308670e+01   3.47673181282557e+00 3.47673181282557e+00  -5.04751139412663e+01 -5.04751139412663e+01  6.09548991926503e+00 6.09548991926503e+00  -5.08301674204266e-03 -5.41624366679969e-03  -3.80026175608413e-03 -4.49459411866109e-03  -2.19032377598948e-06 -2.04839946447477e-06  5.85732616517129e-06 5.19441523361518e-06  -3.33168480236498e-05 -9.68873848391930e-06  3.60766176085204e-05 2.03361608364165e-05  -8.60059667329212e-10 -8.60790384170455e-10  2.53564403807892e-09 2.53716265800652e-09  -5.08841457324166e-09 -5.09025714636690e-09  8.77136833354112e-09 8.77004428874957e-09
-7.97675551102204e+00 3.43351617826280e-04  -1.15801100308670e+01   3.47673167588922e+00 3.47673167588922e+00  -5.04751070499029e+01 -5.04751070499029e+01  6.09548996601608e+00 6.09548996601608e+00  -5.20255256633301e-03 -5.54361597795115e-03  -3.88963158314238e-03 -4.60029239837600e-03  -2.29455367397655e-06 -2.14587567763916e-06  6.13605595478845e-06 5.44159939707555e-06  -3.49022808810730e-05 -1.01497918398129e-05  3.77933782933151e-05 2.13038878912959e-05  -9.22175199957398e-10 -9.22958690884994e-10  2.71877421434461e-09 2.72040251256773e-09  -5.45591183616993e-09 -5.45788748424835e-09  9.40485716241220e-09 9.40343749199403e-09
-7.95351102204409e+00 3.51426131134296e-04  -1.15801100308670e+01   3.47673153244038e+00 3.47673153244038e+00  -5.04750998305415e+01 -5.04750998305415e+01  6.09549001504932e+00 6.09549001504932e+00  -5.32489947022490e-03 -5.67398366271694e-03  -3.98110310015286e-03 -4.70847636116024e-03  -2.40374350983584e-06 -2.24799044433691e-06  6.42804952318647e-06 5.70054619302231e-06  -3.65631589462880e-05 -1.06327851141707e-05  3.95918336177517e-05 2.23176656856857e-05  -9.88776862131203e-10 -9.89616938613152e-10  2.91513048147854e-09 2.91687637922004e-09  -5.84995061261560e-09 -5.85206894663119e-09  1.00840980371577e-08 1.00825758348067e-08
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-7.90702204408818e+00 3.68149282130794e-04  -1.15801100308670e+01   3.47673122475041e+00 3.47673122475041e+00  -5.04750843446562e+01 -5.04750843446562e+01  6.09549012039574e+00 6.09549012039574e+00  -5.57829249704268e-03 -5.94398857280197e-03  -4.17055006666986e-03 -4.93253653231666e-03  -2.63795833118891e-06 -2.46702907235932e-06  7.05438273860611e-06 6.25599328823014e-06  -4.01257822291143e-05 -1.16688172743521e-05  4.34495634197553e-05 2.44922433392442e-05  -1.13675797010502e-09 -1.13772377307286e-09  3.35141115315087e-09 3.35341834327183e-09  -6.72545870818780e-09 -6.72789407367140e-09  1.15932918464587e-08 1.15915418301430e-08
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-7.86053306613226e+00 3.85668229895020e-04  -1.15801100308670e+01   3.47673088709446e+00 3.47673088709446e+00  -5.04750673496298e+01 -5.04750673496298e+01  6.09549023622552e+00 6.09549023622552e+00  -5.84374354846746e-03 -6.22684203602689e-03  -4.36901216885753e-03 -5.16725896661520e-03  -2.89499446084496e-06 -2.70741027825444e-06  7.74174429426152e-06 6.86556175792565e-06  -4.40355385296028e-05 -1.28057977971934e-05  4.76831806713830e-05 2.68787063033105e-05  -1.30688604269695e-09 -1.30799638846954e-09  3.85298591884341e-09 3.85529350655315e-09  -7.73199600023977e-09 -7.73479584435239e-09  1.33283527190609e-08 1.33263407939775e-08
-7.83728857715431e+00 3.94737892285083e-04  -1.15801100308670e+01   3.47673070612739e+00 3.47673070612739e+00  -5.04750582407840e+01 -5.04750582407840e+01  6.09549029838403e+00 6.09549029838403e+00  -5.98116909086383e-03 -6.37327692057516e-03  -4.47175717227204e-03 -5.28877615954932e-03  -3.03275718133776e-06 -2.83624651977942e-06  8.11014696681323e-06 7.19226995332096e-06  -4.61310363590840e-05 -1.34151811046797e-05  4.99522570731153e-05 2.81577701374242e-05  -1.40127242398842e-09 -1.40246296153601e-09  4.13125761289986e-09 4.13373186000022e-09  -8.29041890244539e-09 -8.29342095785508e-09  1.42909576127211e-08 1.42888003816935e-08
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-7.79079959919840e+00 4.13522099809481e-04  -1.15801100308670e+01   3.47673031795870e+00 3.47673031795870e+00  -5.04750387019305e+01 -5.04750387019305e+01  6.09549043186601e+00 6.09549043186601e+00  -6.26579151568497e-03 -6.67655864854930e-03  -4.68455269663267e-03 -5.54045083198773e-03  -3.32826152494229e-06 -3.11260335165732e-06  8.90037953902289e-06 7.89306687191807e-06  -5.06259294071687e-05 -1.47223229037016e-05  5.48194803150437e-05 3.09013926586873e-05  -1.61098792884947e-09 -1.61235664314378e-09  4.74954478370186e-09 4.75238932847813e-09  -9.53116929940061e-09 -9.53462064466347e-09  1.64297531247569e-08 1.64272730409170e-08
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-7.74431062124248e+00 4.33200182634973e-04  -1.15801100308670e+01   3.47672989198079e+00 3.47672989198079e+00  -5.04750172590528e+01 -5.04750172590528e+01  6.09549057854878e+00 6.09549057854878e+00  -6.56395803430177e-03 -6.99427243956613e-03  -4.90747443834596e-03 -5.80410185282764e-03  -3.65255907229618e-06 -3.41588770168030e-06  9.76761038449644e-06 8.66214767925469e-06  -5.55587934025328e-05 -1.61568292830188e-05  6.01609534079336e-05 3.39123467073566e-05  -1.85208961307753e-09 -1.85366317017992e-09  5.46036527235374e-09 5.46363553382253e-09  -1.09576113149928e-08 -1.09615791911496e-08  1.88886423287987e-08 1.88857910737672e-08
-7.72106613226453e+00 4.43387641956894e-04  -1.15801100308670e+01   3.47672966367556e+00 3.47672966367556e+00  -5.04750057663186e+01 -5.04750057663186e+01  6.09549065723490e+00 6.09549065723490e+00  -6.71832055430250e-03 -7.15875471331545e-03  -5.02288234312992e-03 -5.94059554819580e-03  -3.82637164923427e-06 -3.57843791168254e-06  1.02324169417311e-05 9.07434911829257e-06  -5.82026424975142e-05 -1.69256764299647e-05  6.30238032266817e-05 3.55261167175017e-05  -1.98585187238074e-09 -1.98753907545985e-09  5.85472566237355e-09 5.85823210977221e-09  -1.17489956882027e-08 -1.17532501336468e-08  2.02528242985934e-08 2.02497671192619e-08
-7.69782164328657e+00 4.53814677187589e-04  -1.15801100308670e+01   3.47672942450904e+00 3.47672942450904e+00  -5.04749937266385e+01 -5.04749937266385e+01  6.09549073970979e+00 6.09549073970979e+00  -6.87631314813801e-03 -7.32710505607087e-03  -5.14100427141095e-03 -6.08029913846787e-03  -4.00845535967122e-06 -3.74872331848193e-06  1.07193420161169e-05 9.50616578119734e-06  -6.09723030780014e-05 -1.77311103126907e-05  6.60228860044735e-05 3.72166803463107e-05  -2.12927475478318e-09 -2.13108381161583e-09  6.27756768082118e-09 6.28132737204615e-09  -1.25975356862202e-08 -1.26020973976504e-08  2.17155306643047e-08 2.17122526883439e-08
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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3.59900000000000e+00 3.65616545022533e+01  4.87406199545997e-24
density.PCC>
openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Y_CA13.vps
