openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ru_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ru_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ru_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             44
max.occupied.N           5
total.electron        44.0
valence.electron      14.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   7.0  0.0
 5   1.0  0.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.0           # 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  0.400         # 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              6
<pseudo.NandL
 0  4  1  1.10   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.50   1.4
 3  5  0  2.30   0.0
 4  5  1  2.60   0.7
 5  6  0  3.00  -0.4
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           1.60          # 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  3.0 3.0
 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              0.25          # default=1.0     
pcc.ratio.origin       5.5           # 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    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     3200            # 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      -804.0658824979955     -804.0658824979955
 n=  2  l=  0      -115.5410774717157     -115.5410774717157
 n=  2  l=  1      -102.0086091779874     -106.8027876807312
 n=  3  l=  0       -20.3162558118943      -20.3162558118943
 n=  3  l=  1       -16.1162334748722      -16.9297325967409
 n=  3  l=  2        -9.9445852903583      -10.1029956164335
 n=  4  l=  0        -2.8002924122489       -2.8002924122489
 n=  4  l=  1        -1.6638415391041       -1.7896601718917
 n=  4  l=  2        -0.1921052751890       -0.2039171356863
 n=  5  l=  0        -0.1660945108241       -0.1660945108241


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

 Eeigen =    -2723.1696877945378
 Ekin   =     4726.5065393575942
 EHart  =     1851.5613872625806
 Exc    =     -129.3942094372139
 Eec    =   -10981.2516523615723
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4532.5779351786114


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 16780.0768493892 16780.0768493892
<VPS> L=0, dif of log deris for semi local    = 9804.4007793342 9804.4007793342
<VPS> L=1, dif of log deris for all electrons =   25.4006454682   35.9367409547
<VPS> L=1, dif of log deris for semi local    = 4301.9193720001 10682.1943768433
<VPS> L=2, dif of log deris for all electrons =    0.0065715695    0.1807591584
<VPS> L=2, dif of log deris for semi local    =    0.0056261506    0.1420217271
<VPS> L=3, dif of log deris for all electrons =    2.0307894505    2.4988513340
<VPS> L=3, dif of log deris for semi local    =    1.8141624609    2.1316984858

<project.energies
10
 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
 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
-9.00000000000000e+00 1.23409804086680e-04  -1.74996697321016e+01   2.13547485941847e+00 2.13547485941847e+00  1.83342102560909e+00 1.83342102560909e+00  -4.03076226448212e-03 -3.62385104702301e-03  -7.47133863010122e-03 -8.05243250310818e-03  -2.20998952451845e-07 -2.30990192363883e-07  4.35973803859383e-07 4.55629321599703e-07  -6.76726161280580e-07 -7.07209376786279e-07  -1.64463731017130e-10 -1.64964478943353e-10  4.09732683080999e-10 4.10793251090316e-10  -7.52401398820162e-10 -7.54206530298690e-10
-8.97555310621243e+00 1.26463970795229e-04  -1.74996697321016e+01   2.13547489236374e+00 2.13547489236374e+00  1.83342102449838e+00 1.83342102449838e+00  -4.13051625233644e-03 -3.71353472264776e-03  -7.65624054487219e-03 -8.25171541355249e-03  -2.32072946740128e-07 -2.42564835782801e-07  4.57819931764976e-07 4.78460364087042e-07  -7.10636102639303e-07 -7.42646795767488e-07  -1.76978940523711e-10 -1.77517793903991e-10  4.40912143345754e-10 4.42053417481564e-10  -8.09656947269063e-10 -8.11599443978291e-10
-8.95110621242485e+00 1.29593722538150e-04  -1.74996697321016e+01   2.13547492695994e+00 2.13547492695994e+00  1.83342102333203e+00 1.83342102333203e+00  -4.23273896886824e-03 -3.80543790481056e-03  -7.84571844065134e-03 -8.45593020726869e-03  -2.43701845677990e-07 -2.54719470782138e-07  4.80760743076746e-07 5.02435442875701e-07  -7.46245230667522e-07 -7.79859941500569e-07  -1.90446520895989e-10 -1.91026379443964e-10  4.74464269406234e-10 4.75692391168763e-10  -8.71269475600395e-10 -8.73359790632677e-10
-8.92665931863727e+00 1.32800929906659e-04  -1.74996697321016e+01   2.13547496328980e+00 2.13547496328980e+00  1.83342102210726e+00 1.83342102210726e+00  -4.33749151060093e-03 -3.89961552221661e-03  -8.03988556437329e-03 -8.66519893904095e-03  -2.55913454874275e-07 -2.67483160046848e-07  5.04851091070446e-07 5.27611884256016e-07  -7.83638689572519e-07 -8.18937793524885e-07  -2.04938944771267e-10 -2.05562928860292e-10  5.10569614189275e-10 5.11891192428940e-10  -9.37570537237473e-10 -9.39819919134893e-10
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-8.87776553106212e+00 1.39455426499535e-04  -1.74996697321016e+01   2.13547504150230e+00 2.13547504150230e+00  1.83342101947057e+00 1.83342101947057e+00  -4.55483805332107e-03 -4.09502060813876e-03  -8.44275456593161e-03 -9.09940161369197e-03  -2.82203062822711e-07 -2.94961306566673e-07  5.56713691095411e-07 5.81812666650117e-07  -8.64140722996679e-07 -9.03066051308806e-07  -2.37316208029246e-10 -2.38038772194900e-10  5.91231914914337e-10 5.92762282586482e-10  -1.08569254529105e-09 -1.08829729560710e-09
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-8.75553106212425e+00 1.57587285095337e-04  -1.74996697321016e+01   2.13547527401498e+00 2.13547527401498e+00  1.83342101163249e+00 1.83342101163249e+00  -5.14705366922717e-03 -4.62745116779802e-03  -9.54047295328992e-03 -1.02824964886751e-02  -3.60357221774697e-07 -3.76648771625663e-07  7.10891641638572e-07 7.42941602417408e-07  -1.10345842908400e-06 -1.15316385406362e-06  -3.42440136095261e-10 -3.43482774405094e-10  8.53129834684955e-10 8.55338109101810e-10  -1.56662162125816e-09 -1.57038019743994e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.74996697321016e+01   2.13547532773592e+00 2.13547532773592e+00  1.83342100982160e+00 1.83342100982160e+00  -5.27443382718381e-03 -4.74197210560547e-03  -9.77658211367852e-03 -1.05369693443137e-02  -3.78414292671649e-07 -3.95522192665184e-07  7.46513574156059e-07 7.80169520266849e-07  -1.15875141429767e-06 -1.21094751888319e-06  -3.68498829700252e-10 -3.69620809737197e-10  9.18050521818811e-10 9.20426839462123e-10  -1.68583694790652e-09 -1.68988154074567e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.41669939879760e+00 1.12088024067842e+01  6.04382904756526e-13
2.44114629258517e+00 1.14861997449201e+01  4.16111915299631e-13
2.46559318637275e+00 1.17704621593069e+01  2.84139280746027e-13
2.49004008016032e+00 1.20617595480132e+01  1.92398869384601e-13
2.51448697394790e+00 1.23602660137734e+01  1.29166205516547e-13
2.53893386773547e+00 1.26661599680460e+01  8.59593988948397e-14
2.56338076152305e+00 1.29796242376465e+01  5.66965458188239e-14
2.58782765531062e+00 1.33008461740193e+01  3.70558576287624e-14
2.61227454909820e+00 1.36300177652139e+01  2.39944002935157e-14
2.63672144288577e+00 1.39673357506328e+01  1.53896495378584e-14
2.66116833667335e+00 1.43130017386184e+01  9.77515347184979e-15
2.68561523046092e+00 1.46672223269502e+01  6.14754545266278e-15
2.71006212424850e+00 1.50302092263250e+01  3.82707914999930e-15
2.73450901803607e+00 1.54021793868913e+01  2.35788016947080e-15
2.75895591182365e+00 1.57833551279168e+01  1.43734955154772e-15
2.78340280561122e+00 1.61739642706641e+01  8.66730103821876e-16
2.80784969939880e+00 1.65742402745547e+01  5.16865050021042e-16
2.83229659318637e+00 1.69844223767035e+01  3.04740176607929e-16
2.85674348697395e+00 1.74047557349061e+01  1.77592812541860e-16
2.88119038076152e+00 1.78354915741645e+01  1.02269083853740e-16
2.90563727454910e+00 1.82768873368397e+01  5.81785786333685e-17
2.93008416833667e+00 1.87292068365197e+01  3.26854343573150e-17
2.95453106212425e+00 1.91927204156958e+01  1.81295330622927e-17
2.97897795591182e+00 1.96677051073412e+01  9.92487512219953e-18
3.00342484969940e+00 2.01544448004876e+01  5.36081034214092e-18
3.02787174348697e+00 2.06532304099010e+01  2.85600932902113e-18
3.05231863727455e+00 2.11643600499547e+01  1.50025564239978e-18
3.07676553106212e+00 2.16881392128074e+01  7.76775988942797e-19
3.10121242484970e+00 2.22248809509891e+01  3.96273590730263e-19
3.12565931863728e+00 2.27749060645070e+01  1.99114275062011e-19
3.15010621242485e+00 2.33385432925810e+01  9.85033995444811e-20
3.17455310621243e+00 2.39161295101248e+01  4.79588165300503e-20
3.19900000000000e+00 2.45080099290896e+01  2.29710718756421e-20
density.PCC>