openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / In_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           In_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     In_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             49
max.occupied.N           5
total.electron        49.0
valence.electron      13.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  0.0
 5   2.0  1.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.5           # 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  0.400         # 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              5
<pseudo.NandL
 0  4  2  1.10   0.0
 1  5  0  2.00   0.0
 2  5  1  2.40   0.0
 3  6  0  3.00  -0.1
 4  6  1  3.00   0.3
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           1.40          # 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            100          # default=50
<log.deri.R
 0  3.0 3.0
 1  3.0 3.0 
 2  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              0.15          # default=1.0     
pcc.ratio.origin       5.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      7.0           # default=5.0 (Bohr)
height.of.wall     30000.0            # 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     1200            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  1.0            # default=0.0

*****************************************************
    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     -1017.4494695081780    -1017.4494695081780
 n=  2  l=  0      -152.2273533442612     -152.2273533442612
 n=  2  l=  1      -134.2668802660272     -141.9934326162430
 n=  3  l=  0       -28.8690012858740      -28.8690012858740
 n=  3  l=  1       -23.3367769227207      -24.7318393630024
 n=  3  l=  2       -15.7149642790816      -16.0004739279945
 n=  4  l=  0        -4.3766618999113       -4.3766618999113
 n=  4  l=  1        -2.7824044958429       -3.0256435846494
 n=  4  l=  2        -0.6651406030947       -0.6964844189776
 n=  5  l=  0        -0.3000779632886       -0.3000779632886
 n=  5  l=  1        -0.0885038408097       -0.0994361161595


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

 Eeigen =    -3562.3353458727092
 Ekin   =     6205.4590556355852
 EHart  =     2376.5239845457900
 Exc    =     -159.0000152144639
 Eec    =   -14314.2926431983742
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5891.3096182314630


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 82210.8215394639 82210.8215394639
<VPS> L=0, dif of log deris for semi local    =  409.1197574668  409.1197574668
<VPS> L=1, dif of log deris for all electrons = 198657.9836328029   19.1507569646
<VPS> L=1, dif of log deris for semi local    = 2445.5759177862 2264.0659849852
<VPS> L=2, dif of log deris for all electrons =  199.8323745514 33041.5446171778
<VPS> L=2, dif of log deris for semi local    =   55.4570315040 84395.8323704586

<project.energies
 8
 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
 2   -1.00000000000000e+00  -1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
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-9.47455110220441e+00 7.67811721468014e-05  -2.13465200893713e+01   -3.01886433465138e+00 -3.01886433465138e+00  2.84319489195276e+00 2.84319489195276e+00  5.13377721842077e-04 5.49310722227223e-04  2.36628691506559e-04 2.50719951206567e-04  -2.64289470374890e-07 -2.77554950523463e-07  6.27176208542732e-07 6.48321054910026e-07  -9.52034196774480e-07 -9.82907643198706e-07  1.07505886050056e-06 1.12139449865365e-06
-9.44910220440882e+00 7.87602441394082e-05  -2.13465200893713e+01   -3.01886434976011e+00 -3.01886434976011e+00  2.84319489311592e+00 2.84319489311592e+00  5.26610275290628e-04 5.63469466086103e-04  2.42727911614026e-04 2.57182380337640e-04  -2.78089436521498e-07 -2.92047578303138e-07  6.59924431288894e-07 6.82173363118715e-07  -1.00174499177890e-06 -1.03423050588033e-06  1.13119343087916e-06 1.17994850039942e-06
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-9.29640881763527e+00 9.17531428027547e-05  -2.13465200893713e+01   -3.01886445850114e+00 -3.01886445850114e+00  2.84319490148824e+00 2.84319490148824e+00  6.13483921496450e-04 6.56423688295185e-04  2.82770189909118e-04 2.99609179210747e-04  -3.77409024415581e-07 -3.96352313775891e-07  8.95616312903548e-07 9.25811446316938e-07  -1.35951801968780e-06 -1.40360572869453e-06  1.53519894338479e-06 1.60136687633349e-06
-9.27095991983968e+00 9.41181246085469e-05  -2.13465200893713e+01   -3.01886448007717e+00 -3.01886448007717e+00  2.84319490314952e+00 2.84319490314952e+00  6.29296756185051e-04 6.73343316114618e-04  2.90058730029507e-04 3.07331752393172e-04  -3.97115567103265e-07 -4.17047986860299e-07  9.42381228309655e-07 9.74153011038602e-07  -1.43050572307930e-06 -1.47689548703173e-06  1.61535988691700e-06 1.68498280133509e-06
-9.24551102204409e+00 9.65440649686826e-05  -2.13465200893713e+01   -3.01886450277984e+00 -3.01886450277984e+00  2.84319490489756e+00 2.84319490489756e+00  6.45517173472182e-04 6.90699054646458e-04  2.97535135903896e-04 3.15253378737497e-04  -4.17851093709177e-07 -4.38824291646825e-07  9.91587989890549e-07 1.02501874722088e-06  -1.50520007386696e-06 -1.55401209535509e-06  1.69970646173791e-06 1.77296476067088e-06
-9.22006212424850e+00 9.90325351194979e-05  -2.13465200893713e+01   -3.01886452666803e+00 -3.01886452666803e+00  2.84319490673687e+00 2.84319490673687e+00  6.62155678926334e-04 7.08502144783890e-04  3.05204249870732e-04 3.23379188942637e-04  -4.39669332980976e-07 -4.61737653689778e-07  1.04336409948039e-06 1.07854045534075e-06  -1.58379461591365e-06 -1.63515537394664e-06  1.78845722201805e-06 1.86554072831786e-06
-9.19461322645291e+00 1.01585146796708e-04  -2.13465200893713e+01   -3.01886455180349e+00 -3.01886455180349e+00  2.84319490867226e+00 2.84319490867226e+00  6.79223048896510e-04 7.26764117153828e-04  3.13071039082675e-04 3.31714445954325e-04  -4.62626819131027e-07 -4.85847444822837e-07  1.09784371646463e-06 1.13485681788157e-06  -1.66649299904030e-06 -1.72053557677179e-06  1.88184213380749e-06 1.96295058199103e-06
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-9.14371543086172e+00 1.06889450460329e-04  -2.13465200893713e+01   -3.01886460608058e+00 -3.01886460608058e+00  2.84319491285155e+00 2.84319491285155e+00  7.14688883737643e-04 7.64712324765631e-04  3.29418155309668e-04 3.49035033954812e-04  -5.12200582817474e-07 -5.37909464169447e-07  1.21548550182394e-06 1.25646482103249e-06  -1.84506961127749e-06 -1.90490323663857e-06  2.08349494187889e-06 2.17329473876788e-06
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-8.94012424849699e+00 1.31024759540396e-04  -2.13465200893713e+01   -3.01886488792540e+00 -3.01886488792540e+00  2.84319493455391e+00 2.84319493455391e+00  8.76063230249279e-04 9.37381806596584e-04  4.03799782791153e-04 4.27846091134825e-04  -7.69621367739756e-07 -8.08250969132806e-07  1.82636187013797e-06 1.88793649649733e-06  -2.77236115144722e-06 -2.86226584473659e-06  3.13061382596776e-06 3.26554503162755e-06
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3.14810220440882e+00 2.32918194978068e+01  -5.58135872626263e-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  -2.28759987140207e-20 -1.21628205874863e-20  -3.81540414154751e-20 -2.04929265046808e-20  -5.07606239672449e-20 -2.71910142871874e-20  -6.77490978192337e-20 -3.60420234901589e-20
3.17355110220441e+00 2.38921774545313e+01  -5.44111143681904e-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  -1.19225361222794e-20 -6.23784687108338e-21  -1.98851618166546e-20 -1.05100405235565e-20  -2.64554731571273e-20 -1.39452342818992e-20  -3.53095429411163e-20 -1.84845792933137e-20
3.19900000000000e+00 2.45080099290896e+01  -5.30438825378533e-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  -5.99491730657661e-21 -3.08510023874265e-21  -9.99870323959647e-21 -5.19803213441469e-21  -1.33024024143445e-20 -6.89700249969723e-21  -1.77544262791336e-20 -9.14206148455492e-21
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.99540881763527e+00 1.99935319277501e+01  3.82219331423845e-16
3.02085771543086e+00 2.05088749208975e+01  2.31795279304929e-16
3.04630661322645e+00 2.10375011299142e+01  1.38986239994710e-16
3.07175551102204e+00 2.15797529361388e+01  8.23739597164196e-17
3.09720440881763e+00 2.21359815459552e+01  4.82416770776643e-17
3.12265330661323e+00 2.27065472182622e+01  2.79070538768999e-17
3.14810220440882e+00 2.32918194978068e+01  1.59396773158270e-17
3.17355110220441e+00 2.38921774545313e+01  8.98426984443219e-18
3.19900000000000e+00 2.45080099290896e+01  4.99344762380674e-18
density.PCC>