openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Fe_CA13H.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Fe_CA13H
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Fe_CA13H      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             26
max.occupied.N           4
total.electron        26.0
valence.electron      16.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  6.5
 4   1.5  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  0.400         # 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              6
<pseudo.NandL
  0    3   0   0.8000  0.0
  1    3   1   0.8000  0.0
  2    3   2   0.8800  0.0
  3    4   0   1.9000  0.0
  4    4   1   1.9000  0.0
  5    4   3   1.7000 -0.2
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=smalleset_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             90          # 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              0.05          # default=1.0     
pcc.ratio.origin       8.00          # 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       55.000           # default=20.000 (Hartree)
num.of.partition     2000            # default=300
matching.point.ratio  0.66           # 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      -256.3370329622329     -256.3370329622329
 n=  2  l=  0       -29.9210652411854      -29.9210652411854
 n=  2  l=  1       -25.3681485016839      -25.8252767663390
 n=  3  l=  0        -3.3419601642362       -3.3419601642362
 n=  3  l=  1        -2.0931086978076       -2.1496553158952
 n=  3  l=  2        -0.2075996737922       -0.2129002781451
 n=  4  l=  0        -0.1819335465327       -0.1819335465327


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

 Eeigen =     -747.1482097440819
 Ekin   =     1288.1915306579474
 EHart  =      540.7265489453374
 Exc    =      -53.4198916918281
 Eec    =    -3046.0765934887304
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1270.5784055772735


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.1444385662    0.1444385662
<VPS> L=0, dif of log deris for semi local    =   33.5222593993   33.5222593993
<VPS> L=1, dif of log deris for all electrons =    1.6590304538 744767.6905945173
<VPS> L=1, dif of log deris for semi local    =   26.4333400345 562015.6455579413
<VPS> L=2, dif of log deris for all electrons =    0.3726781769    0.2531393890
<VPS> L=2, dif of log deris for semi local    =  113.0862605875   40.9483732215
<VPS> L=3, dif of log deris for all electrons = 640234.8468231652 3159359.1214847276
<VPS> L=3, dif of log deris for semi local    =   88.1028269759  101.6563969731

<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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-7.97795791583166e+00 3.42939018295156e-04  -2.70914965982859e+01   -1.05756024756686e+01 -1.05756024756686e+01  2.86483360970521e+01 2.86483360970521e+01  -3.45020535463957e-03 -2.62388086294406e-03  -2.05457557683098e-02 -2.03244317509911e-02  -6.37011200143716e-05 -6.40228479795748e-05  1.28173856809329e-04 1.28708399077841e-04  -2.02137537040821e-04 -2.02890574410800e-04  2.84341188167209e-04 2.85311598239126e-04  6.04397556033616e-10 5.98391700999605e-10  1.93778574688744e-09 1.94032919528645e-09  3.02417149852348e-09 3.02356795368723e-09  2.74901796638776e-09 2.74714539047710e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.29365330661323e+00 9.91107983529631e+00  2.81812570087570e-12
2.31569539078156e+00 1.01319661454187e+01  2.06910302094653e-12
2.33773747494990e+00 1.03577753058066e+01  1.50939556172337e-12
2.35977955911824e+00 1.05886170310673e+01  1.09389756411917e-12
2.38182164328657e+00 1.08246034809960e+01  7.87508505714096e-13
2.40386372745491e+00 1.10658493150715e+01  5.63105914119344e-13
2.42590581162325e+00 1.13124717481661e+01  3.99881342897984e-13
2.44794789579158e+00 1.15645906074974e+01  2.81985679514001e-13
2.46998997995992e+00 1.18223283908486e+01  1.97435407266381e-13
2.49203206412826e+00 1.20858103260873e+01  1.37236870318192e-13
2.51407414829659e+00 1.23551644320103e+01  9.46909453166367e-14
2.53611623246493e+00 1.26305215805445e+01  6.48455820866150e-14
2.55815831663327e+00 1.29120155603338e+01  4.40683988305928e-14
2.58020040080160e+00 1.31997831417438e+01  2.97158316985827e-14
2.60224248496994e+00 1.34939641433146e+01  1.98792107617315e-14
2.62428456913828e+00 1.37947014996948e+01  1.31915528472757e-14
2.64632665330661e+00 1.41021413310899e+01  8.68182454217090e-15
2.66836873747495e+00 1.44164330142580e+01  5.66598171761743e-15
2.69041082164329e+00 1.47377292550879e+01  3.66620676195112e-15
2.71245290581162e+00 1.50661861627949e+01  2.35159574113029e-15
2.73449498997996e+00 1.54019633257701e+01  1.49498322483564e-15
2.75653707414830e+00 1.57452238891199e+01  9.41801983759207e-16
2.77857915831663e+00 1.60961346339343e+01  5.87830091272581e-16
2.80062124248497e+00 1.64548660583206e+01  3.63437591405983e-16
2.82266332665331e+00 1.68215924602446e+01  2.22540023297006e-16
2.84470541082164e+00 1.71964920222170e+01  1.34926922733639e-16
2.86674749498998e+00 1.75797468978673e+01  8.09861496028974e-17
2.88878957915832e+00 1.79715433004475e+01  4.81117848943797e-17
2.91083166332665e+00 1.83720715933085e+01  2.82829818929171e-17
2.93287374749499e+00 1.87815263823919e+01  1.64487876687280e-17
2.95491583166333e+00 1.92001066107841e+01  9.46187425572734e-18
2.97695791583166e+00 1.96280156553777e+01  5.38210922681224e-18
2.99900000000000e+00 2.00654614256862e+01  3.02660276890257e-18
density.PCC>