openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / N_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            N_CA13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     N_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             7
max.occupied.N           2
total.electron         7.0
valence.electron       5.0 
<occupied.electrons 
 1   2.0
 2   2.0  3.0
occupied.electrons>


#
# parameters for solving 1D-differential equations
#

grid.xmin             -7.6           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              2.8           # 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  1.00  0.0
 1  2  1  1.00  0.0
 2  3  2  1.00  0.0
 3  3  0  1.40  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           0.90          # default=smallest_cutoff_vps
local.origin.ratio     2.00          # 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  2.0 2.0 
 1  2.0 2.0
 2  2.0 2.0
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              0.14          # default=1.0     
pcc.ratio.origin       7.00          # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      5.0           # 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      3000           # 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       -14.0200846190009      -14.0200846190009
 n=  2  l=  0        -0.6769443631294       -0.6769443631294
 n=  2  l=  1        -0.2658299485943       -0.2665396562605


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

 Eeigen =      -30.1926123715430
 Ekin   =       53.8197402337899
 EHart  =       25.8104258412905
 Exc    =       -6.1420147333099
 Eec    =     -127.5419936102232
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =      -54.0538422684527


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    8.8839626892    8.8839626892
<VPS> L=0, dif of log deris for semi local    =   15.3720434887   15.3720434887
<VPS> L=1, dif of log deris for all electrons =    0.0035687221    0.0057870539
<VPS> L=1, dif of log deris for semi local    =    0.0053492576    0.0067548230
<VPS> L=2, dif of log deris for all electrons =    0.0000005508    0.0000008560
<VPS> L=2, dif of log deris for semi local    =    0.0000000058    0.0000000059

<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
 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
project.energies>

<Pseudo.Potentials
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-7.57916032064128e+00 5.10990110773649e-04  -1.11114330275857e+01   6.80863787421131e+00 6.80863787421131e+00  1.13653442257288e+01 1.13653442257288e+01  -2.62596931358075e-02 -2.63101808442717e-02  6.79919915121311e-02 6.79597358717753e-02  3.38133503993592e-02 3.35996466231936e-02  8.00850109768760e-02 8.02133520069818e-02  -9.68507130827844e-06 -9.64737350252626e-06  4.11571558669797e-05 3.93998843676878e-05  2.27523332652893e-05 1.98773483092294e-05  6.43714877347189e-05 6.43064620003471e-05
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2.56976352705411e+00 1.30627350922266e+01  -3.82768230806061e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -8.86611825854728e-15 -8.73652360468278e-15  -4.05456234910356e-14 -3.98490590581233e-14  -4.95280299166948e-14 -4.87453168828921e-14  1.87667501623907e-14 1.85286584601912e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.59060320641283e+00 1.33378146324679e+01  -3.74874005863221e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -4.78004640855414e-14 -4.70892714608035e-14  -2.18596184036560e-13 -2.14783733600791e-13  -2.67023599789382e-13 -2.62733961625153e-13  1.01178367077862e-13 9.98682162465160e-14  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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2.63228256513026e+00 1.39054738549373e+01  -3.59570630443089e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -6.93017008692218e-14 -6.82331969550707e-14  -3.16923436529283e-13 -3.11225473058408e-13  -3.87134099456714e-13 -3.80706211300629e-13  1.46689641422767e-13 1.44710832508979e-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
2.65312224448898e+00 1.41983000760806e+01  -3.52154833587973e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -6.60831272850911e-14 -6.50458420022520e-14  -3.02204585561811e-13 -2.96687299516296e-13  -3.69154459986166e-13 -3.62922406755839e-13  1.39876945694838e-13 1.37951002896152e-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
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2.69480160320641e+00 1.48025816772026e+01  -3.37778916490763e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -5.06669908879246e-14 -4.98425515149547e-14  -2.31705090328676e-13 -2.27342002945129e-13  -2.83036630044566e-13 -2.78095850363809e-13  1.07245892072245e-13 1.05707448166734e-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
2.71564128256513e+00 1.51142995014867e+01  -3.30812552673538e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -4.21061047991475e-14 -4.14084661990004e-14  -1.92555323368836e-13 -1.88872426413941e-13  -2.35213692297140e-13 -2.31037983963915e-13  8.91252212243871e-14 8.78202090805725e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.73648096192385e+00 1.54325815862556e+01  -3.23989863380606e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.41667207382900e-14 -3.35902628343984e-14  -1.56247745806308e-13 -1.53212012593942e-13  -1.90862597614114e-13 -1.87416422710791e-13  7.23200723323169e-14 7.12391492935442e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.75732064128257e+00 1.57575661639501e+01  -3.17307885465612e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.71974142602800e-14 -2.67301111929426e-14  -1.24376427640713e-13 -1.21921467320158e-13  -1.51930563466596e-13 -1.49140298265300e-13  5.75682688953886e-14 5.66899518312172e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.77816032064128e+00 1.60893943779572e+01  -3.10763716892020e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.13079500575574e-14 -2.09350888351698e-14  -9.74433335103131e-14 -9.54891930946179e-14  -1.19030758856924e-13 -1.16807048438484e-13  4.51021478312984e-14 4.43997097188149e-14  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
2.79900000000000e+00 1.64282103439092e+01  -3.04354515452909e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.64706799306325e-14 -1.61771335081490e-14  -7.53220254996593e-14 -7.37871922779805e-14  -9.20087350338423e-14 -9.02601002598994e-14  3.48631867040896e-14 3.43089077635692e-14  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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-7.57916032064128e+00 5.10990110773649e-04  4.55672549017196e-01
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density.PCC>