openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ge_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Ge_CA13
Log.print             off            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ge_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             32
max.occupied.N           4
total.electron        32.0
valence.electron       4.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0 10.0
 4   2.0  2.0  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             12000           # 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  0.600         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   7            # 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  4  0  1.60  0.0
 1  4  1  1.80  0.0
 2  4  2  2.40  0.2
 3  4  3  1.50  0.0
 4  5  1  2.80  0.0
 5  5  2  2.70  0.9
pseudo.NandL> 
Blochl.projector.num    3            # default=1 which means KB-form
local.type           Polynomial      # Simple|Polynomial
local.part.vps          1            # default=0
local.cutoff           2.00          # 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            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              0.6           # default=1.0     
pcc.ratio.origin       7.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # 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      -401.6651878246688     -401.6651878246688
 n=  2  l=  0       -50.2501026458726      -50.2501026458726
 n=  2  l=  1       -43.5769023692961      -44.7441466475610
 n=  3  l=  0        -6.1518168891728       -6.1518168891728
 n=  3  l=  1        -4.1793874857035       -4.3367552150489
 n=  3  l=  2        -1.0718395906109       -1.0933179756431
 n=  4  l=  0        -0.4378558653143       -0.4378558653143
 n=  4  l=  1        -0.1459171095150       -0.1530399570705


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

 Eeigen =    -1218.6462465007414
 Ekin   =     2142.4774758682997
 EHart  =      903.2523659675353
 Exc    =      -76.6763666275162
 Eec    =    -5066.0622505454749
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2097.0087753371558


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.1595309722    2.1595309722
<VPS> L=0, dif of log deris for semi local    =    1.4175236457    1.4175236457
<VPS> L=1, dif of log deris for all electrons = 53608.2422749359    2.0354087628
<VPS> L=1, dif of log deris for semi local    = 5975.8665911513   10.2185750085
<VPS> L=2, dif of log deris for all electrons =   15.0865743816   19.5716090859
<VPS> L=2, dif of log deris for semi local    =  414.7838618963  393.5963693330
<VPS> L=3, dif of log deris for all electrons = 813968.9548033205 385685.7545740419
<VPS> L=3, dif of log deris for semi local    = 811203.7053411269 383759.2385246851

<project.energies
10
 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
 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
project.energies>

<Pseudo.Potentials
-8.20000000000000e+00 2.74653569972143e-04  -4.00162480512883e+00   2.42594714923314e+00 2.42594714923314e+00  4.64202721183582e+00 4.64202721183582e+00  6.53705381929325e+00 6.53705381929325e+00  2.77596905993844e-03 2.73817721477495e-03  5.86473916974800e-04 6.41728649545196e-04  -2.72458289218218e-05 -2.25936154058446e-05  -4.42856001843349e-06 -4.29254455740129e-06  -4.17976752968332e-10 -4.18118882412154e-10  1.40669282082048e-09 1.40692293123539e-09  -2.88095665114619e-09 -2.88119707101400e-09
-8.17715631262525e+00 2.80999880857508e-04  -4.00162480512883e+00   2.42594715875388e+00 2.42594715875388e+00  4.64202723019761e+00 4.64202723019761e+00  6.53705384558359e+00 6.53705384558359e+00  2.84011199390568e-03 2.80144690236311e-03  6.00025342921936e-04 6.56556824791663e-04  -2.85194911219281e-05 -2.36498003353248e-05  -4.63558215349459e-06 -4.49320836979347e-06  -4.47625468125268e-10 -4.47777679362278e-10  1.50647500835230e-09 1.50672144139132e-09  -3.08531410038743e-09 -3.08557157416714e-09
-8.15431262525050e+00 2.87492833426279e-04  -4.00162480512883e+00   2.42594716872099e+00 2.42594716872099e+00  4.64202724942535e+00 4.64202724942535e+00  6.53705387312902e+00 6.53705387312902e+00  2.90573703330424e-03 2.86617851725440e-03  6.13889896725494e-04 6.71727629244144e-04  -2.98526931859713e-05 -2.47553587226604e-05  -4.85228194920270e-06 -4.70325261036597e-06  -4.79377281753132e-10 -4.79540289924002e-10  1.61333513382542e-09 1.61359904731545e-09  -3.30416741685857e-09 -3.30444315424991e-09
-8.13146893787575e+00 2.94135816069552e-04  -4.00162480512883e+00   2.42594717915530e+00 2.42594717915530e+00  4.64202726955935e+00 4.64202726955935e+00  6.53705390198762e+00 6.53705390198762e+00  2.97287842314715e-03 2.93240583818754e-03  6.28074813737823e-04 6.87248979931680e-04  -3.12482184142843e-05 -2.59125986208504e-05  -5.07911180564559e-06 -4.92311578452197e-06  -5.13381374780280e-10 -5.13555945753372e-10  1.72777526281908e-09 1.72805789671613e-09  -3.53854484862082e-09 -3.53884014513221e-09
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-8.04009418837675e+00 3.22278593791823e-04  -4.00162480512883e+00   2.42594722601634e+00 2.42594722601634e+00  4.64202736003216e+00 4.64202736003216e+00  6.53705403181339e+00 6.53705403181339e+00  3.25732046546088e-03 3.21297545292262e-03  6.88168754209666e-04 7.53004677899591e-04  -3.75139005426018e-05 -3.11084182310102e-05  -6.09754111163419e-06 -5.91026581501740e-06  -6.75290668281000e-10 -6.75520295129431e-10  2.27267791371016e-09 2.27304968416396e-09  -4.65452474988269e-09 -4.65491317645016e-09
-8.01725050100200e+00 3.29725357174906e-04  -4.00162480512883e+00   2.42594723913494e+00 2.42594723913494e+00  4.64202738537138e+00 4.64202738537138e+00  6.53705406820906e+00 6.53705406820906e+00  3.33258562276561e-03 3.28721593919290e-03  7.04070006187216e-04 7.70404068046678e-04  -3.92675638729747e-05 -3.25626443047684e-05  -6.38258304446761e-06 -6.18655318304543e-06  -7.23191658101457e-10 -7.23437573272943e-10  2.43388778478310e-09 2.43428592635527e-09  -4.98468826748839e-09 -4.98510424665310e-09
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2.62790781563126e+00 1.38447737608189e+01  -2.88917686154440e-01   1.95617878627243e-13 1.95617878627243e-13  -3.99370974816453e-13 -3.99370974816453e-13  8.87886454373830e-13 8.87886454373830e-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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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2.90203206412826e+00 1.82111139468489e+01  -2.19646091473224e-01   4.18883528026667e-16 4.18883528026667e-16  -8.55187297069720e-16 -8.55187297069720e-16  1.90126292944784e-15 1.90126292944784e-15  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
2.92487575150301e+00 1.86319109191484e+01  -2.14685440329887e-01   2.32286257712778e-16 2.32286257712778e-16  -4.74232677254367e-16 -4.74232677254367e-16  1.05431992822859e-15 1.05431992822859e-15  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
2.94771943887776e+00 1.90624310798488e+01  -2.09836824231995e-01   1.27122387781065e-16 1.27122387781065e-16  -2.59531454461766e-16 -2.59531454461766e-16  5.76993525938502e-16 5.76993525938502e-16  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
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3.01625050100200e+00 2.04146034675960e+01  -1.95938167817269e-01   1.91892185838764e-17 1.91892185838764e-17  -3.91764652906524e-17 -3.91764652906524e-17  8.70976002162655e-17 8.70976002162655e-17  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  -1.91512954103167e-01   9.92957147240982e-18 9.92957147240982e-18  -2.02720871881577e-17 -2.02720871881577e-17  4.50691539621764e-17 4.50691539621764e-17  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  -1.87187682715423e-01   5.06222990806190e-18 5.06222990806190e-18  -1.03349843809780e-17 -1.03349843809780e-17  2.29768645937512e-17 2.29768645937512e-17  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  -1.82960096481863e-01   2.54169818486527e-18 2.54169818486527e-18  -5.18909878095441e-18 -5.18909878095441e-18  1.15364683368807e-17 1.15364683368807e-17  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  -1.78827989207983e-01   1.25632114573537e-18 1.25632114573537e-18  -2.56488931899192e-18 -2.56488931899192e-18  5.70229353290317e-18 5.70229353290317e-18  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  -1.74789204525632e-01   6.11064796459371e-19 6.11064796459371e-19  -1.24754213928374e-18 -1.24754213928374e-18  2.77355105384074e-18 2.77355105384074e-18  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  -1.70841634767693e-01   2.92342235565088e-19 2.92342235565088e-19  -5.96842200855843e-19 -5.96842200855843e-19  1.32690693419533e-18 1.32690693419533e-18  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  -1.66983219868185e-01   1.37505559570279e-19 1.37505559570279e-19  -2.80729606687601e-19 -2.80729606687601e-19  6.24121520298655e-19 6.24121520298655e-19  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  -1.63211946287202e-01   6.35614898444782e-20 6.35614898444782e-20  -1.29766331638402e-19 -1.29766331638402e-19  2.88498107294338e-19 2.88498107294338e-19  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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2.90203206412826e+00 1.82111139468489e+01  9.94765200751671e-17
2.92487575150301e+00 1.86319109191484e+01  5.96464487477036e-17
2.94771943887776e+00 1.90624310798488e+01  3.53902651722081e-17
2.97056312625250e+00 1.95028990988003e+01  2.07737907499293e-17
2.99340681362725e+00 1.99535448372099e+01  1.20607610381677e-17
3.01625050100200e+00 2.04146034675960e+01  6.92391177805095e-18
3.03909418837675e+00 2.08863155965153e+01  3.92946129689237e-18
3.06193787575150e+00 2.13689273901242e+01  2.20394665240905e-18
3.08478156312625e+00 2.18626907026430e+01  1.22132427504287e-18
3.10762525050100e+00 2.23678632077870e+01  6.68479742904080e-19
3.13046893787575e+00 2.28847085332359e+01  3.61262264959362e-19
3.15331262525050e+00 2.34134963982093e+01  1.92688791000899e-19
3.17615631262525e+00 2.39545027542217e+01  1.01382331928176e-19
3.19900000000000e+00 2.45080099290896e+01  5.25792569450140e-20
density.PCC>