openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Zn_PBE13S.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Zn_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Zn_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             30
max.occupied.N            4
total.electron        30.0
valence.electron      12.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0 10.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.2           # 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-14        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  3  2  1.40  0.0 
 1  4  0  1.70  0.0 
 2  4  1  2.00  0.6 
 3  4  2  2.00  0.35 
 4  4  3  1.20  0.0 
 5  5  0  2.30  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=smallest_cutoff_vps
local.origin.ratio     2.40          # 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              0.5          # default=1.0     
pcc.ratio.origin      10.0           # 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       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      -349.6310985176766     -349.6310985176766
 n=  2  l=  0       -42.4997571133062      -42.4997571133062
 n=  2  l=  1       -36.5546652908124      -37.4305679372701
 n=  3  l=  0        -4.7402385406762       -4.7402385406762
 n=  3  l=  1        -3.0227053303349       -3.1351061710195
 n=  3  l=  2        -0.3654917858709       -0.3785417598466
 n=  4  l=  0        -0.2196454664724       -0.2196454664724


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

 Eeigen =    -1038.3307811931613
 Ekin   =     1831.1216115792449
 EHart  =      779.6845832872087
 Exc    =      -71.6002871911628
 Eec    =    -4336.0067431685757
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1796.8008354932849


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 25293.0825004396 25293.0825004396
<VPS> L=0, dif of log deris for semi local    = 19676.2641231099 19676.2641231099
<VPS> L=1, dif of log deris for all electrons =    0.3007172596    0.0305003265
<VPS> L=1, dif of log deris for semi local    =    0.1079212919    0.0172946494
<VPS> L=2, dif of log deris for all electrons =  149.1946827094    6.4084592356
<VPS> L=2, dif of log deris for semi local    = 2759.8807007294 7228.0330214944
<VPS> L=3, dif of log deris for all electrons =    0.0136231813    0.0140571846
<VPS> L=3, dif of log deris for semi local    =    0.0110427100    0.0110338238

<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
 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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-8.17715631262525e+00 2.80999880857508e-04  -2.21635532562251e+01   9.29832098803627e-03 9.29832098803627e-03  3.63654651872015e+00 3.63654651872015e+00  1.68909267328203e-03 1.72701835841776e-03  4.93249086804450e-03 4.96524439216938e-03  7.80292056004454e-03 7.84546284034830e-03  1.02347377320841e-02 1.02816197398715e-02  -1.36467855255525e-05 -1.38394074498983e-05  -1.77660365167767e-05 -1.97088552279426e-05  -1.69362983548508e-09 -1.69110412629732e-09  5.35403922244431e-09 5.34558047580376e-09  -1.11651554121060e-08 -1.11436020126754e-08  1.92698011263748e-08 1.92227801106332e-08
-8.15431262525050e+00 2.87492833426279e-04  -2.21635532562251e+01   9.29725624215155e-03 9.29725624215155e-03  3.63654660055188e+00 3.63654660055188e+00  1.72812186657700e-03 1.76692388549824e-03  5.04646397484405e-03 5.07997432177508e-03  7.98321954554886e-03 8.02674483363977e-03  1.04712277513784e-02 1.05191930433812e-02  -1.42847331841953e-05 -1.44863596141108e-05  -1.85965454562360e-05 -2.06301850754850e-05  -1.81376557574999e-09 -1.81106070819967e-09  5.73382201304782e-09 5.72476325465518e-09  -1.19571432368919e-08 -1.19340609711344e-08  2.06366829389038e-08 2.05863265399168e-08
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-7.97156312625250e+00 3.45139068086099e-04  -2.21635532562251e+01   9.28673653707126e-03 9.28673653707126e-03  3.63654740907076e+00 3.63654740907076e+00  2.07463387563505e-03 2.12121622924690e-03  6.05834884597453e-03 6.09857847624342e-03  9.58396397501807e-03 9.63621667973619e-03  1.25708517747464e-02 1.26284347655584e-02  -2.05876251048787e-05 -2.08782155604732e-05  -2.68019250388468e-05 -2.97328697006615e-05  -3.13821304443210e-09 -3.13353302908854e-09  9.92077216151219e-09 9.90509851855686e-09  -2.06884855233657e-08 -2.06485481306808e-08  3.57059966209606e-08 3.56188689838209e-08
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3.01625050100200e+00 2.04146034675960e+01  -5.87814503509446e-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
3.03909418837675e+00 2.08863155965153e+01  -5.74538862349493e-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
3.06193787575150e+00 2.13689273901242e+01  -5.61563048166075e-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
3.08478156312625e+00 2.18626907026430e+01  -5.48880289442882e-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
3.10762525050100e+00 2.23678632077870e+01  -5.36483967596602e-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
3.13046893787575e+00 2.28847085332359e+01  -5.24367613523875e-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
3.15331262525050e+00 2.34134963982093e+01  -5.12524904232328e-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
3.17615631262525e+00 2.39545027542217e+01  -5.00949659525765e-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  -4.89635838755056e-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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2.83350100200401e+00 1.70048908885302e+01  3.24066224163966e-17
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2.90203206412826e+00 1.82111139468489e+01  5.65444467686543e-18
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2.94771943887776e+00 1.90624310798488e+01  1.65884626333135e-18
2.97056312625250e+00 1.95028990988003e+01  8.81078113544533e-19
2.99340681362725e+00 1.99535448372099e+01  4.61724194840578e-19
3.01625050100200e+00 2.04146034675960e+01  2.38658300642664e-19
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3.06193787575150e+00 2.13689273901242e+01  6.11065336765753e-20
3.08478156312625e+00 2.18626907026430e+01  3.02495848685430e-20
3.10762525050100e+00 2.23678632077870e+01  1.47504730141170e-20
3.13046893787575e+00 2.28847085332359e+01  7.08265058211942e-21
3.15331262525050e+00 2.34134963982093e+01  3.34760446211646e-21
3.17615631262525e+00 2.39545027542217e+01  1.55690655976656e-21
3.19900000000000e+00 2.45080099290896e+01  7.12228320952133e-22
density.PCC>