openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Co_PBE13H.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Co_PBE13H
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Co_PBE13H     # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             27
max.occupied.N           4
total.electron        27.0
valence.electron      17.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  8.0
 4   1.0  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              3.0           # 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  0.800         # 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  3  0  0.90  0.0
 1  3  1  1.00  0.0
 2  3  2  1.20  0.0
 3  4  0  2.10  0.3
 4  4  1  2.20  0.0
 5  4  2  2.30  0.7
 6  4  3  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           1.30          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # 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            100          # default=50
<log.deri.R
 0  2.9 2.9
 1  2.9 2.9
 2  2.9 2.9
 3  2.9 2.9
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      6.0           # 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      -278.5564947884611     -278.5564947884611
 n=  2  l=  0       -32.7961832839944      -32.7961832839944
 n=  2  l=  1       -27.8853442089868      -28.4295072619351
 n=  3  l=  0        -3.5811076798094       -3.5811076798094
 n=  3  l=  1        -2.2152644568321       -2.2823426420545
 n=  3  l=  2        -0.1523866927339       -0.1587472992997
 n=  4  l=  0        -0.1607858476681       -0.1607858476681


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

 Eeigen =     -813.7102690297575
 Ekin   =     1414.9346296976184
 EHart  =      597.4954802251883
 Exc    =      -59.6069506256186
 Eec    =    -3346.4488432694184
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1393.6256839722303


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5139620125    0.5139620125
<VPS> L=0, dif of log deris for semi local    =  370.9830549649  370.9830549649
<VPS> L=1, dif of log deris for all electrons =    5.8817593811   19.3499976771
<VPS> L=1, dif of log deris for semi local    =   77.4360377374 1181142.7874697922
<VPS> L=2, dif of log deris for all electrons =    4.8665383118   42.1442659040
<VPS> L=2, dif of log deris for semi local    = 1106.9665784614 1294.9589214721
<VPS> L=3, dif of log deris for all electrons =    0.0060137992    0.0062955783
<VPS> L=3, dif of log deris for semi local    =    0.0000026953    0.0000029306

<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
 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
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-7.97795791583166e+00 3.42939018295156e-04  -2.87847151356787e+01   -2.19519471364165e+01 -2.19519471364165e+01  3.07429197588064e+01 3.07429197588064e+01  6.08547010378960e-03 6.91721158633691e-03  3.20586401303157e-03 7.68018718091351e-03  -2.71826670804578e-05 -2.73378381355932e-05  -3.37353471784652e-05 -3.41136496478710e-05  2.78928271395656e-10 2.76277634380684e-10  9.72695268305910e-10 9.74076728540103e-10  6.13203008025195e-09 6.24623511121196e-09  -4.25836475073001e-09 -4.42468749524171e-09
-7.95591583166333e+00 3.50582033547483e-04  -2.87847151356787e+01   -2.19519477014436e+01 -2.19519477014436e+01  3.07429199998814e+01 3.07429199998814e+01  6.22109578071078e-03 7.07137411038069e-03  3.27731553545675e-03 7.85135767105411e-03  -2.84077977338064e-05 -2.85699623901665e-05  -3.52558063152553e-05 -3.56511589258768e-05  2.97996248544925e-10 2.95164409792867e-10  1.03919024889568e-09 1.04066614789206e-09  6.55122525614842e-09 6.67323752148736e-09  -4.54947325459271e-09 -4.72716608120181e-09
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2.66836873747495e+00 1.44164330142580e+01  -1.17920986305745e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.69041082164329e+00 1.47377292550879e+01  -1.15350198844508e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.71245290581162e+00 1.50661861627949e+01  -1.12835456946956e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.73449498997996e+00 1.54019633257701e+01  -1.10375538767461e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75653707414830e+00 1.57452238891199e+01  -1.07969249097779e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77857915831663e+00 1.60961346339343e+01  -1.05615418786321e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.80062124248497e+00 1.64548660583206e+01  -1.03312904170101e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.82266332665331e+00 1.68215924602446e+01  -1.01060586519054e+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 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.84470541082164e+00 1.71964920222170e+01  -9.88573714924792e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.86674749498998e+00 1.75797468978673e+01  -9.67021886073287e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.88878957915832e+00 1.79715433004475e+01  -9.45939907180862e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91083166332665e+00 1.83720715933085e+01  -9.25317535079877e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93287374749499e+00 1.87815263823919e+01  -9.05144749913337e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95491583166333e+00 1.92001066107841e+01  -8.85411750268926e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97695791583166e+00 1.96280156553777e+01  -8.66108948425406e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -8.47226965645307e-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  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  3.42621688418505e+00
-7.95591583166333e+00 3.50582033547483e-04  3.42621688418505e+00
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-7.91183166332665e+00 3.66382875537499e-04  3.42621688418505e+00
-7.88978957915832e+00 3.74548379479995e-04  3.42621688418505e+00
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-7.84570541082164e+00 3.91429392183056e-04  3.42621688418506e+00
-7.82366332665331e+00 4.00153102974371e-04  3.42621688418507e+00
-7.80162124248497e+00 4.09071237412683e-04  3.42621688418508e+00
-7.77957915831663e+00 4.18188128580029e-04  3.42621688418510e+00
-7.75753707414830e+00 4.27508206129002e-04  3.42621688418512e+00
-7.73549498997996e+00 4.37035998434999e-04  3.42621688418516e+00
-7.71345290581162e+00 4.46776134796444e-04  3.42621688418520e+00
-7.69141082164329e+00 4.56733347684031e-04  3.42621688418527e+00
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-7.64732665330661e+00 4.77318462629316e-04  3.42621688418545e+00
-7.62528456913828e+00 4.87956366441572e-04  3.42621688418559e+00
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-7.31669539078156e+00 6.64354018097544e-04  3.42621688419680e+00
-7.29465330661323e+00 6.79160346985131e-04  3.42621688419906e+00
-7.27261122244489e+00 6.94296661647103e-04  3.42621688420170e+00
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-7.18444288577154e+00 7.58291345181604e-04  3.42621688421713e+00
-7.16240080160321e+00 7.75191237021682e-04  3.42621688422258e+00
-7.14035871743487e+00 7.92467773466794e-04  3.42621688422883e+00
-7.11831663326653e+00 8.10129348722053e-04  3.42621688423599e+00
-7.09627454909820e+00 8.28184544072590e-04  3.42621688424419e+00
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-7.03014829659319e+00 8.84800557957726e-04  3.42621688427639e+00
-7.00810621242485e+00 9.04519936036537e-04  3.42621688429022e+00
-6.98606412825651e+00 9.24678796062232e-04  3.42621688430592e+00
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-6.94197995991984e+00 9.66354358840662e-04  3.42621688434387e+00
-6.91993787575150e+00 9.87891310630193e-04  3.42621688436667e+00
-6.89789579158317e+00 1.00990825227866e-03  3.42621688439243e+00
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density.PCC>