openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Be_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Be_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Be_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             4
max.occupied.N           2
total.electron         4.0
valence.electron       2.0 
<occupied.electrons 
 1   2.0
 2   2.0  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              3.0           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # default=4000
grid.num.output        500           # default=2000

#
# SCF
#

scf.maxIter             50           # 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  0.800         # 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              4
<pseudo.NandL
 0  2  0  1.45  0.0 
 1  2  1  1.30  0.0
 2  3  1  1.90  0.0 
 3  3  2  1.60  0.0 
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           1.30          # default=smallest_cutoff_vps
local.origin.ratio     1.20          # 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             60          # default=50
<log.deri.R
 0  2.5 2.5
 1  2.2 2.2
 2  2.2 2.2
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       8.0           # 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       40.000           # default=20.000 (Hartree)
num.of.partition      1000            # 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        -3.9025543115558       -3.9025543115558
 n=  2  l=  0        -0.2061399642857       -0.2061399642857


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

 Eeigen =       -8.2173885516829
 Ekin   =       14.5624493008512
 EHart  =        7.1698338556063
 Exc    =       -2.7188538157823
 Eec    =      -33.6456746323023
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -14.6322452916271


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0941562112    0.0941562112
<VPS> L=0, dif of log deris for semi local    =    8.4861849712    8.4861849712
<VPS> L=1, dif of log deris for all electrons =  171.7974923534  156.6892663774
<VPS> L=1, dif of log deris for semi local    =  120.3911092929  109.4212413596
<VPS> L=2, dif of log deris for all electrons =    0.0001548220    0.0001568755
<VPS> L=2, dif of log deris for semi local    =    0.0000123086    0.0000124632

<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
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2.51407414829659e+00 1.23551644320103e+01  -1.61875627862099e-01   -6.31158648353304e-10 -6.31158648353304e-10  1.63549532387444e-09 1.63549532387444e-09  -2.54381722290166e-09 -2.54381722290166e-09  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
2.53611623246493e+00 1.26305215805445e+01  -1.58346588226363e-01   -4.66064314307052e-10 -4.66064314307052e-10  1.20769311611361e-09 1.20769311611361e-09  -1.87842182141737e-09 -1.87842182141737e-09  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
2.55815831663327e+00 1.29120155603338e+01  -1.54894484946056e-01   -3.31222481233391e-10 -3.31222481233391e-10  8.58283001450617e-10 8.58283001450617e-10  -1.33495606155307e-09 -1.33495606155307e-09  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
2.58020040080160e+00 1.31997831417438e+01  -1.51517640736747e-01   -2.40689245009502e-10 -2.40689245009502e-10  6.23687966677852e-10 6.23687966677852e-10  -9.70071560862170e-10 -9.70071560862170e-10  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
2.60224248496994e+00 1.34939641433146e+01  -1.48214414880379e-01   -2.09651914398557e-10 -2.09651914398557e-10  5.43262250273362e-10 5.43262250273362e-10  -8.44979103444292e-10 -8.44979103444292e-10  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
2.62428456913828e+00 1.37947014996948e+01  -1.44983202428086e-01   -2.18499412352036e-12 -2.18499412352036e-12  5.66188116357391e-12 5.66188116357391e-12  -8.80636588141186e-12 -8.80636588141186e-12  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
2.64632665330661e+00 1.41021413310899e+01  -1.41822433420391e-01   -1.05649826242996e-12 -1.05649826242996e-12  2.73765843636626e-12 2.73765843636626e-12  -4.25809391224269e-12 -4.25809391224269e-12  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
2.66836873747495e+00 1.44164330142580e+01  -1.38730572124406e-01   -4.20423499690546e-13 -4.20423499690546e-13  1.08942530187190e-12 1.08942530187190e-12  -1.69446822308538e-12 -1.69446822308538e-12  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
2.69041082164329e+00 1.47377292550879e+01  -1.35706116287657e-01   -8.53588124676630e-14 -8.53588124676630e-14  2.21186612954317e-13 2.21186612954317e-13  -3.44028806020224e-13 -3.44028806020224e-13  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
2.71245290581162e+00 1.50661861627949e+01  -1.32747596408183e-01   7.23642577964797e-14 7.23642577964797e-14  -1.87514383126012e-13 -1.87514383126012e-13  2.91655757705799e-13 2.91655757705799e-13  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
2.73449498997996e+00 1.54019633257701e+01  -1.29853575020543e-01   1.30687711266450e-13 1.30687711266450e-13  -3.38645434768955e-13 -3.38645434768955e-13  5.26721679045543e-13 5.26721679045543e-13  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
2.75653707414830e+00 1.57452238891199e+01  -1.27022645997387e-01   1.37268506356669e-13 1.37268506356669e-13  -3.55697965365985e-13 -3.55697965365985e-13  5.53244810497456e-13 5.53244810497456e-13  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
2.77857915831663e+00 1.60961346339343e+01  -1.24253433866260e-01   1.20137902195115e-13 1.20137902195115e-13  -3.11308168929786e-13 -3.11308168929786e-13  4.84201894930238e-13 4.84201894930238e-13  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
2.80062124248497e+00 1.64548660583206e+01  -1.21544593141295e-01   9.49321576452058e-14 9.49321576452058e-14  -2.45993609245514e-13 -2.45993609245514e-13  3.82613061966866e-13 3.82613061966866e-13  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
2.82266332665331e+00 1.68215924602446e+01  -1.18894807669475e-01   6.97021131632074e-14 6.97021131632074e-14  -1.80616082221188e-13 -1.80616082221188e-13  2.80926291072977e-13 2.80926291072977e-13  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
2.84470541082164e+00 1.71964920222170e+01  -1.16302789991152e-01   4.80411074239201e-14 4.80411074239201e-14  -1.24486851492864e-13 -1.24486851492864e-13  1.93624117304189e-13 1.93624117304189e-13  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
2.86674749498998e+00 1.75797468978673e+01  -1.13767280714504e-01   3.10657561992644e-14 3.10657561992644e-14  -8.04993553817346e-14 -8.04993553817346e-14  1.25206931098550e-13 1.25206931098550e-13  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
2.88878957915832e+00 1.79715433004475e+01  -1.11287047903631e-01   1.86299712481313e-14 1.86299712481313e-14  -4.82750417232946e-14 -4.82750417232946e-14  7.50859407239308e-14 7.50859407239308e-14  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
2.91083166332665e+00 1.83720715933085e+01  -1.08860886479986e-01   1.00382122173252e-14 1.00382122173252e-14  -2.60115867766718e-14 -2.60115867766718e-14  4.04578513948756e-14 4.04578513948756e-14  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
2.93287374749499e+00 1.87815263823919e+01  -1.06487617636863e-01   4.44059994970964e-15 4.44059994970964e-15  -1.15067353098209e-14 -1.15067353098209e-14  1.78973236623931e-14 1.78973236623931e-14  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
2.95491583166333e+00 1.92001066107841e+01  -1.04166088266932e-01   1.03261968434984e-15 1.03261968434984e-15  -2.67578289459902e-15 -2.67578289459902e-15  4.16185401478742e-15 4.16185401478742e-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
2.97695791583166e+00 1.96280156553777e+01  -1.01895170402989e-01   -8.60036914747049e-16 -8.60036914747049e-16  2.22857660062177e-15 2.22857660062177e-15  -3.46627915780861e-15 -3.46627915780861e-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
2.99900000000000e+00 2.00654614256862e+01  -9.96737606641538e-02   -1.76154977277989e-15 -1.76154977277989e-15  4.56462802726165e-15 4.56462802726165e-15  -7.09972230656897e-15 -7.09972230656897e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-7.97795791583166e+00 3.42939018295156e-04  1.85762464561767e-02
-7.95591583166333e+00 3.50582033547483e-04  1.85762464561767e-02
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-7.84570541082164e+00 3.91429392183056e-04  1.85762464561767e-02
-7.82366332665331e+00 4.00153102974371e-04  1.85762464561767e-02
-7.80162124248497e+00 4.09071237412683e-04  1.85762464561767e-02
-7.77957915831663e+00 4.18188128580029e-04  1.85762464561767e-02
-7.75753707414830e+00 4.27508206129002e-04  1.85762464561767e-02
-7.73549498997996e+00 4.37035998434999e-04  1.85762464561767e-02
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-7.66936873747495e+00 4.66912475040111e-04  1.85762464561767e-02
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-7.36077955911824e+00 6.35702698490994e-04  1.85762464561778e-02
-7.33873747494990e+00 6.49870480986744e-04  1.85762464561780e-02
-7.31669539078156e+00 6.64354018097544e-04  1.85762464561783e-02
-7.29465330661323e+00 6.79160346985131e-04  1.85762464561786e-02
-7.27261122244489e+00 6.94296661647103e-04  1.85762464561789e-02
-7.25056913827655e+00 7.09770316412281e-04  1.85762464561793e-02
-7.22852705410822e+00 7.25588829513988e-04  1.85762464561798e-02
-7.20648496993988e+00 7.41759886742945e-04  1.85762464561804e-02
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-7.16240080160321e+00 7.75191237021682e-04  1.85762464561818e-02
-7.14035871743487e+00 7.92467773466794e-04  1.85762464561826e-02
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-7.09627454909820e+00 8.28184544072590e-04  1.85762464561847e-02
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-7.05219038076152e+00 8.65511080709535e-04  1.85762464561874e-02
-7.03014829659319e+00 8.84800557957726e-04  1.85762464561891e-02
-7.00810621242485e+00 9.04519936036537e-04  1.85762464561909e-02
-6.98606412825651e+00 9.24678796062232e-04  1.85762464561931e-02
-6.96402204408818e+00 9.45286932683549e-04  1.85762464561955e-02
-6.94197995991984e+00 9.66354358840662e-04  1.85762464561982e-02
-6.91993787575150e+00 9.87891310630193e-04  1.85762464562013e-02
-6.89789579158317e+00 1.00990825227866e-03  1.85762464562048e-02
-6.87585370741483e+00 1.03241588122677e-03  1.85762464562088e-02
-6.85381162324649e+00 1.05542513332701e-03  1.85762464562132e-02
-6.83176953907816e+00 1.07894718815708e-03  1.85762464562182e-02
-6.80972745490982e+00 1.10299347445175e-03  1.85762464562238e-02
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density.PCC>