openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ne_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ne_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ne_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             10
max.occupied.N           2
total.electron        10.0
valence.electron       8.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.0           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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  0.700         # 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  2  0  1.00  0.0  
 1  2  1  1.30  0.0
 2  3  0  2.00  0.0
 3  3  1  2.40  0.5
 4  3  2  1.60  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           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.70          # 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  2.4 2.4
 1  2.4 2.4 
 2  2.4 2.4
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              0.06          # default=1.0     
pcc.ratio.origin       7.0           # 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       60.000           # default=20.000 (Hartree)
num.of.partition     2000            # 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       -30.5165923080554      -30.5165923080554
 n=  2  l=  0        -1.3366732841108       -1.3366732841108
 n=  2  l=  1        -0.4882448235830       -0.4920403278622


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

 Eeigen =      -66.6473866386680
 Ekin   =      128.9530164681269
 EHart  =       65.9103217052171
 Exc    =      -12.3828696813432
 Eec    =     -311.4872993262487
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -129.0068308342479


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   12.0952540379   12.0952540379
<VPS> L=0, dif of log deris for semi local    = 3624.8208463985 3624.8208463985
<VPS> L=1, dif of log deris for all electrons =    0.0024896234    0.0032237451
<VPS> L=1, dif of log deris for semi local    =    1.0354120132    1.0887601757
<VPS> L=2, dif of log deris for all electrons =    0.1732264537    0.1759833116
<VPS> L=2, dif of log deris for semi local    =    0.0000198537    0.0000197759

<project.energies
 8
 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
project.energies>

<Pseudo.Potentials
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-7.97795791583166e+00 3.42939018295156e-04  -1.43931546298698e+01   -9.71940112191854e+00 -9.71940112191854e+00  9.75363243326936e+00 9.75363243326936e+00  1.94317278524524e-02 1.94817639188657e-02  1.50310618420095e-02 1.52988439808333e-02  1.17204825926503e-07 1.16544834665451e-07  1.99609817265289e-08 1.91655968148609e-08  -1.51255370206191e-07 -1.49888378479871e-07  6.59689070429652e-08 6.69642853973285e-08
-7.95591583166333e+00 3.50582033547483e-04  -1.43931546298698e+01   -9.71939956758676e+00 -9.71939956758676e+00  9.75363079984793e+00 9.75363079984793e+00  1.98647996552249e-02 1.99159508630154e-02  1.53660527800944e-02 1.56398028784367e-02  1.22487012184088e-07 1.21797274551225e-07  2.08602199446730e-08 2.00289895641606e-08  -1.58071827551950e-07 -1.56643221603361e-07  6.89426597025162e-08 6.99828873873004e-08
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
-8.00000000000000e+00 3.35462627902512e-04  1.06541532028013e+00
-7.97795791583166e+00 3.42939018295156e-04  1.06541532028013e+00
-7.95591583166333e+00 3.50582033547483e-04  1.06541532028013e+00
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-7.91183166332665e+00 3.66382875537499e-04  1.06541532028013e+00
-7.88978957915832e+00 3.74548379479995e-04  1.06541532028013e+00
-7.86774749498998e+00 3.82895866421933e-04  1.06541532028014e+00
-7.84570541082164e+00 3.91429392183056e-04  1.06541532028014e+00
-7.82366332665331e+00 4.00153102974371e-04  1.06541532028014e+00
-7.80162124248497e+00 4.09071237412683e-04  1.06541532028015e+00
-7.77957915831663e+00 4.18188128580029e-04  1.06541532028016e+00
-7.75753707414830e+00 4.27508206129002e-04  1.06541532028018e+00
-7.73549498997996e+00 4.37035998434999e-04  1.06541532028020e+00
-7.71345290581162e+00 4.46776134796444e-04  1.06541532028023e+00
-7.69141082164329e+00 4.56733347684031e-04  1.06541532028027e+00
-7.66936873747495e+00 4.66912475040111e-04  1.06541532028032e+00
-7.64732665330661e+00 4.77318462629316e-04  1.06541532028039e+00
-7.62528456913828e+00 4.87956366441572e-04  1.06541532028048e+00
-7.60324248496994e+00 4.98831355148670e-04  1.06541532028059e+00
-7.58120040080160e+00 5.09948712615585e-04  1.06541532028072e+00
-7.55915831663327e+00 5.21313840467765e-04  1.06541532028089e+00
-7.53711623246493e+00 5.32932260715633e-04  1.06541532028110e+00
-7.51507414829659e+00 5.44809618437585e-04  1.06541532028135e+00
-7.49303206412826e+00 5.56951684522784e-04  1.06541532028166e+00
-7.47098997995992e+00 5.69364358475077e-04  1.06541532028203e+00
-7.44894789579158e+00 5.82053671279405e-04  1.06541532028248e+00
-7.42690581162325e+00 5.95025788332101e-04  1.06541532028301e+00
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-7.29465330661323e+00 6.79160346985131e-04  1.06541532028898e+00
-7.27261122244489e+00 6.94296661647103e-04  1.06541532029065e+00
-7.25056913827655e+00 7.09770316412281e-04  1.06541532029258e+00
-7.22852705410822e+00 7.25588829513988e-04  1.06541532029482e+00
-7.20648496993988e+00 7.41759886742945e-04  1.06541532029741e+00
-7.18444288577154e+00 7.58291345181604e-04  1.06541532030039e+00
-7.16240080160321e+00 7.75191237021682e-04  1.06541532030383e+00
-7.14035871743487e+00 7.92467773466794e-04  1.06541532030777e+00
-7.11831663326653e+00 8.10129348722053e-04  1.06541532031229e+00
-7.09627454909820e+00 8.28184544072590e-04  1.06541532031747e+00
-7.07423246492986e+00 8.46642132052972e-04  1.06541532032338e+00
-7.05219038076152e+00 8.65511080709535e-04  1.06541532033012e+00
-7.03014829659319e+00 8.84800557957726e-04  1.06541532033779e+00
-7.00810621242485e+00 9.04519936036537e-04  1.06541532034652e+00
-6.98606412825651e+00 9.24678796062232e-04  1.06541532035643e+00
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1.69851703406814e+00 5.46583573037776e+00  3.51448813700931e-11
1.72055911823647e+00 5.58765174904391e+00  2.61739009929507e-11
1.74260120240481e+00 5.71218265764375e+00  1.93889060525499e-11
1.76464328657315e+00 5.83948896240163e+00  1.42844902037836e-11
1.78668537074148e+00 5.96963251803232e+00  1.04652631472909e-11
1.80872745490982e+00 6.10267655779464e+00  7.62352982424784e-12
1.83076953907816e+00 6.23868572421472e+00  5.52113404914383e-12
1.85281162324649e+00 6.37772610049412e+00  3.97476499842917e-12
1.87485370741483e+00 6.51986524261789e+00  2.84412913945838e-12
1.89689579158317e+00 6.66517221217817e+00  2.02248109924977e-12
1.91893787575150e+00 6.81371760992939e+00  1.42908606102489e-12
1.94097995991984e+00 6.96557361009126e+00  1.00325482800480e-12
1.96302204408818e+00 7.12081399541631e+00  6.99651883099047e-13
1.98506412825651e+00 7.27951419303894e+00  4.84627633943172e-13
2.00710621242485e+00 7.44175131112342e+00  3.33369508638446e-13
2.02914829659319e+00 7.60760417632872e+00  2.27703514919315e-13
2.05119038076152e+00 7.77715337210820e+00  1.54409078132684e-13
2.07323246492986e+00 7.95048127786301e+00  1.03936151467389e-13
2.09527454909820e+00 8.12767210896800e+00  6.94354010191324e-14
2.11731663326653e+00 8.30881195768971e+00  4.60303070316068e-14
2.13935871743487e+00 8.49398883501630e+00  3.02748310254277e-14
2.16140080160321e+00 8.68329271341969e+00  1.97523614277230e-14
2.18344288577154e+00 8.87681557057084e+00  1.27813992166081e-14
2.20548496993988e+00 9.07465143402915e+00  8.20126006172209e-15
2.22752705410822e+00 9.27689642692799e+00  5.21728237507918e-15
2.24956913827655e+00 9.48364881467830e+00  3.28992836460362e-15
2.27161122244489e+00 9.69500905271314e+00  2.05599284186451e-15
2.29365330661323e+00 9.91107983529631e+00  1.27309977539753e-15
2.31569539078156e+00 1.01319661454187e+01  7.80943240377927e-16
2.33773747494990e+00 1.03577753058066e+01  4.74461537627424e-16
2.35977955911824e+00 1.05886170310673e+01  2.85438923553064e-16
2.38182164328657e+00 1.08246034809960e+01  1.70004295343381e-16
2.40386372745491e+00 1.10658493150715e+01  1.00217297648593e-16
2.42590581162325e+00 1.13124717481661e+01  5.84602705364204e-17
2.44794789579158e+00 1.15645906074974e+01  3.37373655447691e-17
2.46998997995992e+00 1.18223283908486e+01  1.92569802738358e-17
2.49203206412826e+00 1.20858103260873e+01  1.08688571625737e-17
2.51407414829659e+00 1.23551644320103e+01  6.06439889100154e-18
2.53611623246493e+00 1.26305215805445e+01  3.34415796086412e-18
2.55815831663327e+00 1.29120155603338e+01  1.82207112603604e-18
2.58020040080160e+00 1.31997831417438e+01  9.80629892496488e-19
2.60224248496994e+00 1.34939641433146e+01  5.21177002785562e-19
2.62428456913828e+00 1.37947014996948e+01  2.73452562435401e-19
2.64632665330661e+00 1.41021413310899e+01  1.41601849262915e-19
2.66836873747495e+00 1.44164330142580e+01  7.23463667416242e-20
2.69041082164329e+00 1.47377292550879e+01  3.64580303710459e-20
2.71245290581162e+00 1.50661861627949e+01  1.81160372783766e-20
2.73449498997996e+00 1.54019633257701e+01  8.87336957632758e-21
2.75653707414830e+00 1.57452238891199e+01  4.28280250785084e-21
2.77857915831663e+00 1.60961346339343e+01  2.03627876679054e-21
2.80062124248497e+00 1.64548660583206e+01  9.53385324974245e-22
2.82266332665331e+00 1.68215924602446e+01  4.39410764269487e-22
2.84470541082164e+00 1.71964920222170e+01  1.99291726645814e-22
2.86674749498998e+00 1.75797468978673e+01  8.89130555202187e-23
2.88878957915832e+00 1.79715433004475e+01  3.90064070799004e-23
2.91083166332665e+00 1.83720715933085e+01  1.68201608430816e-23
2.93287374749499e+00 1.87815263823919e+01  7.12633641019136e-24
2.95491583166333e+00 1.92001066107841e+01  2.96510474550590e-24
2.97695791583166e+00 1.96280156553777e+01  1.21086673696960e-24
2.99900000000000e+00 2.00654614256862e+01  4.84911152085676e-25
density.PCC>