openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / H_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            H_PBE13
Log.print              off           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     H_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             1
max.ocupied.N           1
total.electron         1.0
valence.electron       1.0 
<ocupied.electrons 
 1   1.0  
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin              -7.8         # 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-12        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type                MBK          # BHS|TM        
number.vps              2
<pseudo.NandL
 0  1  0  0.80 0.0  
 1  2  1  0.80 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           0.80          # default=smallest_cutoff_vps
local.origin.ratio     4.20          # 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             50          # default=50
<log.deri.R
 0  1.5 1.5
 1  1.5 1.5 
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        OFF           # ON|OFF
pcc.ratio              0.2           # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                20            # 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       80.000           # 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        -0.2385945008659       -0.2385945008659


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

 Eeigen =       -0.2385945008659
 Ekin   =        0.4472252670345
 EHart  =        0.2898052791134
 Exc    =       -0.2513528882794
 Eec    =       -0.9446146941286
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =       -0.4589370362601


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  542.6699694999  542.6699694999
<VPS> L=0, dif of log deris for semi local    =    0.0004713806    0.0004713806
<VPS> L=1, dif of log deris for all electrons =    0.0000000953    0.0000001235
<VPS> L=1, dif of log deris for semi local    =    0.0000000006    0.0000000006

<project.energies
 6
 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
 1    1.00000000000000e+00   1.00000000000000e+00
project.energies>

<Pseudo.Potentials
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-7.77835871743487e+00 4.18698814035733e-04  -5.24946847971826e+00   3.38394322264710e+00 3.38394322264710e+00  3.48828296904008e+00 3.48828296904008e+00  5.24729065537731e+00 5.24729065537731e+00  8.77449241703694e-03 8.77637150744151e-03  2.18163677530573e-02 2.18194625357691e-02  3.28167486040766e-02 3.28199324990966e-02
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-7.12912024048096e+00 8.01424137955515e-04  -5.24946847971172e+00   3.38394756120397e+00 3.38394756120397e+00  3.48832052333430e+00 3.48832052333430e+00  5.24740068555122e+00 5.24740068555122e+00  1.67951080018497e-02 1.67987047401046e-02  4.17583777253860e-02 4.17643014251411e-02  6.28141428532549e-02 6.28202371980115e-02
-7.10747895791583e+00 8.18957016891979e-04  -5.24946847971047e+00   3.38394784175549e+00 3.38394784175549e+00  3.48832290898322e+00 3.48832290898322e+00  5.24740766702521e+00 5.24740766702521e+00  1.71625374468903e-02 1.71662128717992e-02  4.26719352166235e-02 4.26779885120134e-02  6.41883487874004e-02 6.41945764659886e-02
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2.84751102204409e+00 1.72448064372617e+01  -5.79884734431126e-02   -4.63107772241211e-12 -4.63107772241211e-12  1.85999097593818e-11 1.85999097593818e-11  -2.96094729474540e-11 -2.96094729474540e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.86915230460922e+00 1.76220737158822e+01  -5.67470103821506e-02   -3.43894994420877e-12 -3.43894994420877e-12  1.38119376371506e-11 1.38119376371506e-11  -2.19874274824631e-11 -2.19874274824631e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.89079358717435e+00 1.80075945286920e+01  -5.55321255429870e-02   -2.53723933252256e-12 -2.53723933252256e-12  1.01903752323093e-11 1.01903752323093e-11  -1.62222077132045e-11 -1.62222077132045e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.91243486973948e+00 1.84015494395260e+01  -5.43432499180254e-02   -1.85980602410777e-12 -1.85980602410777e-12  7.46958333613341e-12 7.46958333613341e-12  -1.18909383842612e-11 -1.18909383842612e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.93407615230461e+00 1.88041229624418e+01  -5.31798266814358e-02   -1.35431312041625e-12 -1.35431312041625e-12  5.43935994126458e-12 5.43935994126458e-12  -8.65899561286312e-12 -8.65899561286312e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.95571743486974e+00 1.92155036481396e+01  -5.20413109283584e-02   -1.00008840248828e-12 -1.00008840248828e-12  4.01667881554177e-12 4.01667881554177e-12  -6.39420905771944e-12 -6.39420905771944e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.97735871743487e+00 1.96358841722719e+01  -5.09271694202390e-02   -7.16358861429047e-13 -7.16358861429047e-13  2.87712900327399e-12 2.87712900327399e-12  -4.58014284757716e-12 -4.58014284757716e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.99900000000000e+00 2.00654614256862e+01  -4.98368803334334e-02   -5.09870950466348e-13 -5.09870950466348e-13  2.04780665310182e-12 2.04780665310182e-12  -3.25993245141481e-12 -3.25993245141481e-12  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>