openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / B_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            B_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     B_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             5
max.occupied.N           2
total.electron         5.0
valence.electron       3.0 
<occupied.electrons 
 1   2.0
 2   2.0  1.0 
occupied.electrons>


#
# parameters for solving 1D-differential equations
#

grid.xmin             -7.6           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.0           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num              9000           # 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              4
<pseudo.NandL
 0  2  0  1.10  0.0   
 1  2  1  0.90  0.0  
 2  3  0  2.10  0.0   
 3  3  2  0.90  0.0  
pseudo.NandL> 
Blochl.projector.num     5           # default=1 which means KB-form
local.type            Polynomial     # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           1.00          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -3.0          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             70          # default=50
<log.deri.R
 0  2.2 2.2
 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              0.15          # default=1.0     
pcc.ratio.origin       6.0           # 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       50.000           # default=20.000 (Hartree)
num.of.partition      2000            # default=300
matching.point.ratio  0.75           # 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        -6.6349982854678       -6.6349982854678
 n=  2  l=  0        -0.3469627999433       -0.3469627999433
 n=  2  l=  1        -0.1325221123215       -0.1326413056775


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

 Eeigen =      -14.0965038798216
 Ekin   =       24.5105347816423
 EHart  =       11.5620101725814
 Exc    =       -3.7975993516790
 Eec    =      -56.8768399759415
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -24.6018943733967


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    5.0129973094    5.0129973094
<VPS> L=0, dif of log deris for semi local    =   16.5810248343   16.5810248343
<VPS> L=1, dif of log deris for all electrons =    0.0191067379    0.0233327623
<VPS> L=1, dif of log deris for semi local    =    0.0010601819    0.0009868112
<VPS> L=2, dif of log deris for all electrons =    0.0000452303    0.0000523458
<VPS> L=2, dif of log deris for semi local    =    0.0000235292    0.0000235519

<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
 1   -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
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
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2.78659519038076e+00 1.62256802926641e+01  -1.84892093665505e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.32337034196351e-11 1.31593760682907e-11  1.96182027444774e-10 2.09507005708030e-10  -1.93513145824049e-10 -2.07028165230402e-10  -1.99643135966211e-11 -1.98939685595302e-11  -2.00934936617608e-11 -1.99863006607795e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.80783567134269e+00 1.65740077718129e+01  -1.81006310708200e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  9.33291491622568e-12 9.27975476576751e-12  1.38355085252357e-10 1.47740562991584e-10  -1.36472887651820e-10 -1.45992529393925e-10  -1.40795993097494e-11 -1.40288680820618e-11  -1.41707021885374e-11 -1.40939791597442e-11  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.85031663326653e+00 1.72932565941017e+01  -1.73478025030501e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  4.50346650814828e-12 4.47707536248211e-12  6.67612953871294e-11 7.12783524991583e-11  -6.58530674884687e-11 -7.04350028407394e-11  -6.79391222379185e-12 -6.76831468292206e-12  -6.83787275235340e-12 -6.79972804523643e-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
2.87155711422846e+00 1.76645024443247e+01  -1.69832125735803e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  3.07605164211201e-12 3.05776447594146e-12  4.56006926002021e-11 4.86818728905933e-11  -4.49803358388344e-11 -4.81058797705249e-11  -4.64051968062743e-12 -4.62264103948878e-12  -4.67054655199018e-12 -4.64409585257272e-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
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2.91403807615231e+00 1.84310745827189e+01  -1.62768588800232e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  1.37901064342124e-12 1.37057055853316e-12  2.04430378740862e-11 2.18204972976788e-11  -2.01649285751028e-11 -2.15623220168383e-11  -2.08037017294832e-12 -2.07198946042784e-12  -2.09383140782566e-12 -2.08160609798146e-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
2.93527855711423e+00 1.88267467290697e+01  -1.59347764271164e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  9.01775836955746e-13 8.96174854694510e-13  1.33683069453218e-11 1.42677666940047e-11  -1.31864430519984e-11 -1.40989536459296e-11  -1.36041557737480e-12 -1.35481157737292e-12  -1.36921828379134e-12 -1.36109961419530e-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
2.95651903807615e+00 1.92309130327577e+01  -1.55998833470347e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  5.78412580438807e-13 5.74766390264743e-13  8.57463306250307e-12 9.15070614456476e-12  -8.45798282745154e-12 -9.04243702127857e-12  -8.72591008570156e-13 -8.68915433401405e-13  -8.78237200686751e-13 -8.72948302270406e-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
2.97775951903808e+00 1.96437558435124e+01  -1.52720285443750e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  3.62410479203184e-13 3.60091549816919e-13  5.37252642633386e-12 5.73292386208089e-12  -5.29943799630110e-12 -5.66509318007420e-12  -5.46731065564511e-13 -5.44376134780475e-13  -5.50268748670570e-13 -5.46902732080194e-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
2.99900000000000e+00 2.00654614256862e+01  -1.49510640978124e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  2.20797334830019e-13 2.19363126116683e-13  3.27319319714890e-12 3.49242324517936e-12  -3.22866432332057e-12 -3.45110166901911e-12  -3.33094017312541e-13 -3.31626918358013e-13  -3.35249339659797e-13 -3.33166089940355e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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density.PCC>