openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ca_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ca_PBE13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ca_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             20
max.occupied.N           4
total.electron        20.0
valence.electron      10.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  0.0
 4   2.0  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              3.2           # 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  0.800         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   7            # 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  3  0  1.20  0.0 
 1  3  1  1.70  0.0 
 2  3  2  1.20  0.2
 3  4  0  2.80  0.3
 4  4  1  2.60  0.0
 5  4  3  1.20  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           1.40          # 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              0.06          # 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       60.000           # default=20.000 (Hartree)
num.of.partition      2200           # 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      -145.0182220093379     -145.0182220093379
 n=  2  l=  0       -15.2113307440363      -15.2113307440363
 n=  2  l=  1       -12.2437246683346      -12.3790673813094
 n=  3  l=  0        -1.7283423372204       -1.7283423372204
 n=  3  l=  1        -1.0232292604938       -1.0373090973279
 n=  4  l=  0        -0.1383465405805       -0.1383465405805


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

 Eeigen =     -404.2424744847474
 Ekin   =      685.7395128616247
 EHart  =      286.6555524248576
 Exc    =      -35.9866664462058
 Eec    =    -1616.8132264865797
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -680.4048276463031


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.1983141637    2.1983141637
<VPS> L=0, dif of log deris for semi local    = 1225.7023587117 1225.7023587117
<VPS> L=1, dif of log deris for all electrons =    1.3144976025 10731.4499708989
<VPS> L=1, dif of log deris for semi local    = 1641.1167574828 225370.0788837461
<VPS> L=2, dif of log deris for all electrons =    0.1809447369    0.2422259499
<VPS> L=2, dif of log deris for semi local    =   19.1633882623   24.3684404756
<VPS> L=3, dif of log deris for all electrons =    0.0054412336    0.0398743640
<VPS> L=3, dif of log deris for semi local    =    1.1636714182    1.2336464127

<project.energies
12
 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
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-7.97755711422846e+00 3.43076496352363e-04  -1.57170759610710e+01   -1.21805369464869e+01 -1.21805369464869e+01  8.32026010436770e+00 8.32026010436770e+00  -9.32649081581341e-03 -9.42986030863052e-03  4.39681455476490e-03 4.39915290411343e-03  -1.34126391029181e-05 -1.34465650068216e-05  3.04991247078194e-05 3.05546958795452e-05  -6.13823183834858e-05 -6.21670904209840e-05  8.67143550997111e-05 8.73477026366813e-05  -2.49450446123581e-09 -2.48468605681065e-09  9.17254586088908e-09 9.09745455937426e-09  -1.23532892711664e-08 -1.33282030294857e-08  2.90280166905624e-08 2.93718486673873e-08
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3.06434268537074e+00 2.14203774312466e+01  -4.66845182009176e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.08678557114228e+00 2.19065476402127e+01  -4.56484525308900e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.10922845691383e+00 2.24037522706237e+01  -4.46353801808275e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.13167134268537e+00 2.29122417665718e+01  -4.36447908618442e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.15411422845691e+00 2.34322722563841e+01  -4.26761856098556e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17655711422846e+00 2.39641056816355e+01  -4.17290765342480e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -4.08029865721259e-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  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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-7.97755711422846e+00 3.43076496352363e-04  3.43107701928620e-01
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2.79502805611222e+00 1.63630878313457e+01  9.87835412267943e-15
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2.92968537074148e+00 1.87217391630175e+01  6.24784184499383e-16
2.95212825651303e+00 1.91466593993816e+01  3.81102056923251e-16
2.97457114228457e+00 1.95812238897169e+01  2.30083740645061e-16
2.99701402805611e+00 2.00256515260100e+01  1.37459326038261e-16
3.01945691382766e+00 2.04801661683561e+01  8.12481010755104e-17
3.04189979959920e+00 2.09449967577184e+01  4.75014512071110e-17
3.06434268537074e+00 2.14203774312466e+01  2.74635066632573e-17
3.08678557114228e+00 2.19065476402127e+01  1.56985060316133e-17
3.10922845691383e+00 2.24037522706237e+01  8.86969682767402e-18
3.13167134268537e+00 2.29122417665718e+01  4.95221672839169e-18
3.15411422845691e+00 2.34322722563841e+01  2.73162555865418e-18
3.17655711422846e+00 2.39641056816355e+01  1.48820428163205e-18
3.19900000000000e+00 2.45080099290896e+01  8.00597364045608e-19
density.PCC>