openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Re_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Re_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Re_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             75
max.occupied.N           6
total.electron        75.0
valence.electron      15.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0   5.0  0.0  0.0
 6   2.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -10.0          # 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   4            # default=6
scf.criterion         1.0e-15        # default=1.0e-9

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

vps.type               MBK           # BHS|TM        
number.vps              5
<pseudo.NandL
 0  5  0  1.20  0.0
 1  5  1  1.30  0.0
 2  5  2  1.60  0.0
 3  6  0  2.70  0.0
 4  6  1  2.80 -0.2 
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     2.10          # 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  3.1 3.1 
 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              0.25          # default=1.0     
pcc.ratio.origin       6.0           # 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     6000            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  2.0            # 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     -2622.1344869212689    -2622.1344869212689
 n=  2  l=  0      -453.9012016766075     -453.9012016766075
 n=  2  l=  1      -381.7904381797490     -434.4435506174297
 n=  3  l=  0      -105.0040331990888     -105.0040331990888
 n=  3  l=  1       -84.8628344873795      -96.2923383655808
 n=  3  l=  2       -67.6660691547519      -70.1431971755817
 n=  4  l=  0       -21.8820661747127      -21.8820661747127
 n=  4  l=  1       -15.5782036547352      -18.2427763813236
 n=  4  l=  2        -9.0925917317595       -9.5838112122937
 n=  4  l=  3        -1.4687550842847       -1.5598544056606
 n=  5  l=  0        -3.0981481588373       -3.0981481588373
 n=  5  l=  1        -1.6001194157811       -1.9996461618495
 n=  5  l=  2        -0.1805674968372       -0.2122412296024
 n=  6  l=  0        -0.2180677460974       -0.2180677460974


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

 Eeigen =   -10321.5163641623585
 Ekin   =    19112.0059511723812
 EHart  =     6558.4045873853393
 Exc    =     -329.6693498138920
 Eec    =   -42121.8405945463164
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -16781.0994058024880


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   83.1036783589   83.1036783589
<VPS> L=0, dif of log deris for semi local    =  804.9207181149  804.9207181149
<VPS> L=1, dif of log deris for all electrons =  221.7207401240 12866475.8665814921
<VPS> L=1, dif of log deris for semi local    = 1936.4769604033 12683407.9846414737
<VPS> L=2, dif of log deris for all electrons =    0.0240133101    0.0049837668
<VPS> L=2, dif of log deris for semi local    =    0.0477032934    0.0063558911

<project.energies
 7
 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
project.energies>

<Pseudo.Potentials
-1.00000000000000e+01 4.53999297624849e-05  -1.57540341908530e+01   -7.02268951846527e+00 -7.02268951846527e+00  -1.91555698813045e+01 -1.91555698813045e+01  -6.25547022686868e-04 -3.76681561318982e-04  -2.14601062698690e-03 -9.44327172667827e-03  -4.36977358498195e-09 -7.36357829897707e-09  2.63564947634145e-09 1.09937391545381e-08  -2.33156066994105e-10 -1.53896935443050e-08
-9.97354909819639e+00 4.66168218439265e-05  -1.57540341908530e+01   -7.02268952020205e+00 -7.02268952020205e+00  -1.91555698717780e+01 -1.91555698717780e+01  -6.42314079790524e-04 -3.86778070454805e-04  -2.20353193261444e-03 -9.69638758005346e-03  -4.60716638036276e-09 -7.76361285530875e-09  2.77883405538907e-09 1.15909862233239e-08  -2.45822525966836e-10 -1.62257557064625e-08
-9.94709819639279e+00 4.78663312960476e-05  -1.57540341908530e+01   -7.02268952203354e+00 -7.02268952203354e+00  -1.91555698617347e+01 -1.91555698617347e+01  -6.59530558266118e-04 -3.97145204716884e-04  -2.26259502945553e-03 -9.95628790705933e-03  -4.85745580253460e-09 -8.18537973243275e-09  2.92979729527572e-09 1.22206794011180e-08  -2.59177104005902e-10 -1.71072378719304e-08
-9.92064729458918e+00 4.91493323893655e-05  -1.57540341908530e+01   -7.02268952396489e+00 -7.02268952396489e+00  -1.91555698511465e+01 -1.91555698511465e+01  -6.77208504327971e-04 -4.07790217895074e-04  -2.32324124340702e-03 -1.02231545574926e-02  -5.12134247503991e-09 -8.63005956276314e-09  3.08896178035267e-09 1.28845813587331e-08  -2.73257183898415e-10 -1.80366075326577e-08
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-9.36517835671343e+00 8.56553941054226e-05  -1.57540341908530e+01   -7.02268960055782e+00 -7.02268960055782e+00  -1.91555694329786e+01 -1.91555694329786e+01  -1.18021055819765e-03 -7.10679673926644e-04  -4.04884716851528e-03 -1.78164836774568e-02  -1.55545698204115e-08 -2.62112648940053e-08  9.38181165686326e-09 3.91331219030023e-08  -8.29937721323520e-10 -5.47808838450397e-08
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2.64353106212425e+00 1.40627725642609e+01  -1.06664599243313e+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  1.14667181834539e-11 5.30513310176614e-12  3.38286701552588e-11 1.39479289697869e-11  4.82604455247546e-11 2.06576269377281e-11
2.66998196392786e+00 1.44397087548254e+01  -1.03880211524788e+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  7.32816623480445e-12 3.32814752302877e-12  2.16192725020590e-11 8.75015999341352e-12  3.08423474103149e-11 1.29594528073818e-11
2.69643286573146e+00 1.48267482796441e+01  -1.01168507856282e+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  4.62928392759042e-12 2.06275035556200e-12  1.36571337144457e-11 5.42325570251011e-12  1.94834502153897e-11 8.03212991600492e-12
2.72288376753507e+00 1.52241619467889e+01  -9.85275908829315e-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  2.88903222259747e-12 1.26235108151355e-12  8.52311036848078e-12 3.31889532269170e-12  1.21591825626452e-11 4.91546009058769e-12
2.74933466933868e+00 1.56322278230261e+01  -9.59556127787075e-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  1.78001761764137e-12 7.62272078814319e-13  5.25133849276340e-12 2.00411851616449e-12  7.49162875869722e-12 2.96820573572871e-12
2.77578557114228e+00 1.60512314283764e+01  -9.34507739535019e-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  1.08189301871638e-12 4.53820963279991e-13  3.19175846466879e-12 1.19315793206277e-12  4.55340444447708e-12 1.76713006400613e-12
2.80223647294589e+00 1.64814659358915e+01  -9.10113217939720e-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  6.48049751542659e-13 2.66117295612860e-13  1.91185098416564e-12 6.99659078074899e-13  2.72747152296837e-12 1.03623210186353e-12
2.82868737474950e+00 1.69232323767839e+01  -8.86355494372513e-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  3.82087814532717e-13 1.53509659898098e-13  1.12722047742813e-12 4.03598065172661e-13  1.60810735055222e-12 5.97750066204638e-13
2.85513827655311e+00 1.73768398510563e+01  -8.63217945766719e-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  2.21391381961975e-13 8.69715770300752e-14  6.53140157444100e-13 2.28660266929738e-13  9.31778185381770e-13 3.38657933422699e-13
2.88158917835671e+00 1.78426057437759e+01  -8.40684382986632e-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  1.25801364200580e-13 4.82920178477809e-14  3.71134237601878e-13 1.26966371816768e-13  5.29464881999159e-13 1.88043899765246e-13
2.90804008016032e+00 1.83208559471458e+01  -8.18739039500111e-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  6.98996663186888e-14 2.62035688587312e-14  2.06215244627071e-13 6.88927940696015e-14  2.94189316170278e-13 1.02033863655211e-13
2.93449098196393e+00 1.88119250885289e+01  -7.97366560346882e-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  3.78193832660654e-14 1.38359692855667e-14  1.11573255145194e-13 3.63766699820449e-14  1.59171835522811e-13 5.38757672794265e-14
2.96094188376754e+00 1.93161567645837e+01  -7.76551991394796e-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  1.97992571930358e-14 7.06416000481462e-15  5.84109884498801e-14 1.85726500675152e-14  8.33298633188977e-14 2.75070742752055e-14
2.98739278557114e+00 1.98339037816756e+01  -7.56280768876555e-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  9.92651187975333e-15 3.45162269080959e-15  2.92848040647563e-14 9.07479163776250e-15  4.17780755691183e-14 1.34402449171480e-14
3.01384368737475e+00 2.03655284027326e+01  -7.36538709199566e-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  4.67861945453635e-15 1.58434321701469e-15  1.38026786319142e-14 4.16545660353393e-15  1.96910774586894e-14 6.16926083054442e-15
3.04029458917836e+00 2.09114026007174e+01  -7.17311999021804e-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  1.99464216512142e-15 6.57327626006272e-16  5.88451464411007e-15 1.72820488893755e-15  8.39492361181839e-15 2.55956253805256e-15
3.06674549098196e+00 2.14719083188932e+01  -6.98587185586735e-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  6.92654952800124e-16 2.21967272096778e-16  2.04344331688623e-15 5.83582537647433e-16  2.91520226939929e-15 8.64316496882045e-16
3.09319639278557e+00 2.20474377380664e+01  -6.80351167310542e-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  1.10008300691720e-16 3.42538731038630e-17  3.24542148243142e-16 9.00581512320390e-17  4.62995961153160e-16 1.33380868233636e-16
3.11964729458918e+00 2.26383935509915e+01  -6.62591184615051e-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  -1.15142553811021e-16 -3.48075450210810e-17  -3.39689018667063e-16 -9.15138308674240e-17  -4.84604677598078e-16 -1.35536806182667e-16
3.14609819639279e+00 2.32451892441321e+01  -6.45294811000004e-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  -1.74159610844608e-16 -5.10692837222275e-17  -5.13798810850838e-16 -1.34268181971069e-16  -7.32991921175191e-16 -1.98858252927518e-16
3.17254909819639e+00 2.38682493869734e+01  -6.28449944359140e-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  -1.64179791898294e-16 -4.66557891170600e-17  -4.84356742397262e-16 -1.22664496589369e-16  -6.90989490276696e-16 -1.81672583174159e-16
3.19900000000000e+00 2.45080099290896e+01  -6.12044798480095e-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  -1.31578622731628e-16 -3.62019036600333e-17  -3.88178059531358e-16 -9.51797916169139e-17  -5.53779756976753e-16 -1.40966286691344e-16
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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-9.97354909819639e+00 4.66168218439265e-05  9.40613948540624e-01
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density.PCC>