openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Br_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Br_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Br_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             35
max.occupied.N           4
total.electron        35.0
valence.electron       7.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  5.0   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              3.6           # 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  0.500         # 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              5
<pseudo.NandL
 0  4  0  1.50  0.0
 1  4  1  1.50  0.0
 2  4  2  1.90  0.8
 3  4  3  1.90  1.2
 4  5  0  2.10 -0.5
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           1.70          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # 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             20          # default=50
<log.deri.R
 0  2.8 2.8
 1  2.8 2.8
 2  2.8 2.8
 3  2.8 2.8
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              0.1           # default=1.0     
pcc.ratio.origin      10.0           # 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       20.000           # default=20.000 (Hartree)
num.of.partition      2000            # default=300
matching.point.ratio  0.70           # 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      -488.0150605945857     -488.0150605945857
 n=  2  l=  0       -63.4819760054310      -63.4819760054310
 n=  2  l=  1       -55.4814428923324      -57.2210696180671
 n=  3  l=  0        -8.6946460459370       -8.6946460459370
 n=  3  l=  1        -6.2663606124845       -6.5173712527593
 n=  3  l=  2        -2.4332032705777       -2.4730042132193
 n=  4  l=  0        -0.7430634123112       -0.7430634123112
 n=  4  l=  1        -0.2859122168587       -0.3045513711191


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

 Eeigen =    -1524.3354216323889
 Ekin   =     2672.8967426913523
 EHart  =     1109.3965261557639
 Exc    =      -88.9702664155807
 Eec    =    -6298.1447743703820
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2604.8217719388467


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.3263695156    0.3263695156
<VPS> L=0, dif of log deris for semi local    =    2.4985686532    2.4985686532
<VPS> L=1, dif of log deris for all electrons = 203095455.3539849222    0.0059366191
<VPS> L=1, dif of log deris for semi local    = 77011887.7725187987    0.0137828617
<VPS> L=2, dif of log deris for all electrons =    0.0118509477    0.0036092527
<VPS> L=2, dif of log deris for semi local    =    0.0118229611    0.0065495049
<VPS> L=3, dif of log deris for all electrons =    0.0517525679    0.0536649465
<VPS> L=3, dif of log deris for semi local    =    0.0080411224    0.0082818659

<project.energies
11
 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
 2    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
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-8.17635470941884e+00 2.81225221567857e-04  -9.46933208599819e+00   -5.49160092150950e-01 -5.49160092150950e-01  3.71662108833744e+00 3.71662108833744e+00  1.54208622274838e-03 1.63949527685982e-03  3.17097345657398e-03 3.48084650535699e-03  4.70875856092921e-03 5.21619725011231e-03  2.90242181505846e-07 2.96943046862263e-07  7.78409768029545e-07 8.05961895252206e-07  1.46281244152507e-06 1.50936631601047e-06  -1.74113849261165e-10 -1.74265095583873e-10  7.32318827318658e-10 7.23722298336912e-10  5.00742717486228e-10 4.87544293121086e-10
-8.15270941883768e+00 2.87954113445210e-04  -9.46933208599819e+00   -5.49161015581111e-01 -5.49161015581111e-01  3.71662112593381e+00 3.71662112593381e+00  1.57898380740993e-03 1.67872357380411e-03  3.24684551941334e-03 3.56413291891388e-03  4.82142529774514e-03 5.34100550237335e-03  3.04297628025961e-07 3.11322993614978e-07  8.16105519054850e-07 8.44991902560284e-07  1.53365149944222e-06 1.58245982055194e-06  -1.86913372140793e-10 -1.87075736939994e-10  7.86153324196412e-10 7.76924843946687e-10  5.37553504479354e-10 5.23384832585752e-10
-8.12906412825651e+00 2.94844007901367e-04  -9.46933208599819e+00   -5.49161983734034e-01 -5.49161983734034e-01  3.71662116535348e+00 3.71662116535348e+00  1.61676424267144e-03 1.71889048845605e-03  3.32453297746762e-03 3.64941213132517e-03  4.93678781822781e-03 5.46880004911119e-03  3.19033732216342e-07 3.26399312485412e-07  8.55626747684635e-07 8.85912000986811e-07  1.60792105325826e-06 1.65909299621146e-06  -2.00653818325058e-10 -2.00828118946330e-10  8.43945322621179e-10 8.34038434867166e-10  5.77070339749022e-10 5.61860095130538e-10
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-7.82167535070140e+00 4.00949388956609e-04  -9.46933208599819e+00   -5.49179784572334e-01 -5.49179784572334e-01  3.71662189038544e+00 3.71662189038544e+00  2.19858846330979e-03 2.33746684355127e-03  4.52093118691602e-03 4.96272447381129e-03  6.71338752063248e-03 7.43685478335420e-03  5.89971572091614e-07 6.03592335546893e-07  1.58226360670698e-06 1.63826846400826e-06  2.97344025009995e-06 3.06806971759148e-06  -5.04590585054667e-10 -5.05028904402977e-10  2.12229630415248e-09 2.09738313664392e-09  1.45117725397770e-09 1.41292756542624e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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2.29850901803607e+00 9.95932220960135e+00  2.52157497350754e-13
2.32215430861723e+00 1.01976194787670e+01  1.65769212282424e-13
2.34579959919840e+00 1.04416185002504e+01  1.08025530321992e-13
2.36944488977956e+00 1.06914557002037e+01  6.97680991815994e-14
2.39309018036072e+00 1.09472707690553e+01  4.46488649770526e-14
2.41673547094188e+00 1.12092067396144e+01  2.83073812624918e-14
2.44038076152305e+00 1.14774100670445e+01  1.77760348305926e-14
2.46402605210421e+00 1.17520307107500e+01  1.10541057121979e-14
2.48767134268537e+00 1.20332222182226e+01  6.80566824713331e-15
2.51131663326653e+00 1.23211418108934e+01  4.14742495491411e-15
2.53496192384770e+00 1.26159504720399e+01  2.50118735408334e-15
2.55860721442886e+00 1.29178130367954e+01  1.49234855319658e-15
2.58225250501002e+00 1.32268982843128e+01  8.80732721826775e-16
2.60589779559118e+00 1.35433790321337e+01  5.13994219440515e-16
2.62954308617234e+00 1.38674322328145e+01  2.96551351091270e-16
2.65318837675351e+00 1.41992390728657e+01  1.69103785990487e-16
2.67683366733467e+00 1.45389850740577e+01  9.52795040976717e-17
2.70047895791583e+00 1.48868601971507e+01  5.30293260813473e-17
2.72412424849699e+00 1.52430589481071e+01  2.91459098601800e-17
2.74776953907816e+00 1.56077804868443e+01  1.58144863503131e-17
2.77141482965932e+00 1.59812287385904e+01  8.46868927920123e-18
2.79506012024048e+00 1.63636125079042e+01  4.47430056951669e-18
2.81870541082164e+00 1.67551455954229e+01  2.33153887024419e-18
2.84235070140281e+00 1.71560469174038e+01  1.19791452694523e-18
2.86599599198397e+00 1.75665406281258e+01  6.06635919815661e-19
2.88964128256513e+00 1.79868562452201e+01  3.02690784441494e-19
2.91328657314629e+00 1.84172287779995e+01  1.48759515049624e-19
2.93693186372745e+00 1.88578988588575e+01  7.19824526664079e-20
2.96057715430862e+00 1.93091128778131e+01  3.42821873775826e-20
2.98422244488978e+00 1.97711231202730e+01  1.60637222668937e-20
3.00786773547094e+00 2.02441879080914e+01  7.40268965189578e-21
3.03151302605210e+00 2.07285717440038e+01  3.35370272746940e-21
3.05515831663327e+00 2.12245454595182e+01  1.49304598791029e-21
3.07880360721443e+00 2.17323863663431e+01  6.52909823734768e-22
3.10244889779559e+00 2.22523784114403e+01  2.80335584435219e-22
3.12609418837675e+00 2.27848123357866e+01  1.18129264914633e-22
3.14973947895792e+00 2.33299858369347e+01  4.88310200728400e-23
3.17338476953908e+00 2.38882037354635e+01  1.97921661896743e-23
3.19703006012024e+00 2.44597781454114e+01  7.86222811326076e-24
3.22067535070140e+00 2.50450286487871e+01  3.05945087444847e-24
3.24432064128256e+00 2.56442824742561e+01  1.16566218342430e-24
3.26796593186373e+00 2.62578746801028e+01  4.34624422941098e-25
3.29161122244489e+00 2.68861483415705e+01  1.58505160667987e-25
3.31525651302605e+00 2.75294547426831e+01  5.65107311569700e-26
3.33890180360721e+00 2.81881535726574e+01  1.96852824801204e-26
3.36254709418838e+00 2.88626131270145e+01  6.69630143180214e-27
3.38619238476954e+00 2.95532105135035e+01  2.22312908172380e-27
3.40983767535070e+00 3.02603318629520e+01  7.19910634143159e-28
3.43348296593186e+00 3.09843725451620e+01  2.27257699255291e-28
3.45712825651303e+00 3.17257373899709e+01  6.98908658797577e-29
3.48077354709419e+00 3.24848409136032e+01  2.09273015121866e-29
3.50441883767535e+00 3.32621075504361e+01  6.09704041759782e-30
3.52806412825651e+00 3.40579718903128e+01  1.72723271883475e-30
3.55170941883767e+00 3.48728789215321e+01  4.75450781096604e-31
3.57535470941884e+00 3.57072842796532e+01  1.27068849097653e-31
3.59900000000000e+00 3.65616545022533e+01  3.29357966779029e-32
density.PCC>