openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Mo_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Mo_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Mo_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             42
max.occupied.N           5
total.electron        42.0
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   5.0  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  0  1.10   0.0 
 1  4  1  1.20   0.0 
 2  4  2  1.60   0.0
 3  4  3  1.50   1.4
 4  5  0  2.30   0.0
 5  5  1  2.80   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           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              0.12          # default=1.0     
pcc.ratio.origin       7.0           # 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    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      -727.0978347065357     -727.0978347065357
 n=  2  l=  0      -102.6249498365440     -102.6249498365440
 n=  2  l=  1       -90.5135895665066      -94.4203905492372
 n=  3  l=  0       -17.4580939693540      -17.4580939693540
 n=  3  l=  1       -13.6906828420471      -14.3336288064069
 n=  3  l=  2        -8.0383481951361       -8.1599224433026
 n=  4  l=  0        -2.3562511740577       -2.3562511740577
 n=  4  l=  1        -1.3804082738337       -1.4712752296650
 n=  4  l=  2        -0.1338678590124       -0.1412934835142
 n=  5  l=  0        -0.1501872938260       -0.1501872938260


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

 Eeigen =    -2428.3336290184088
 Ekin   =     4209.6979340454809
 EHart  =     1661.6720033885206
 Exc    =     -123.4098973846652
 Eec    =    -9801.1162511931398
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -4053.1562111438034


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1034.6846383971 1034.6846383971
<VPS> L=0, dif of log deris for semi local    = 3536.7406082988 3536.7406082988
<VPS> L=1, dif of log deris for all electrons =  163.8714860853   48.8783791849
<VPS> L=1, dif of log deris for semi local    = 2579.6912405277 6322.8133059604
<VPS> L=2, dif of log deris for all electrons =    0.0002101941    0.0004472190
<VPS> L=2, dif of log deris for semi local    =    0.0000001660    0.0001271653
<VPS> L=3, dif of log deris for all electrons =    0.4223698677    0.3422636119
<VPS> L=3, dif of log deris for semi local    =    0.5031120380    0.4476432611

<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   -3.05353699005049e+00 -3.05353699005049e+00  9.14156758737192e+00 9.14156758737192e+00  1.59875563686748e-02 4.46963894742454e-03  2.79286102734409e-03 3.13128304941415e-03  -1.09807215299750e-07 -1.14797991844165e-07  2.75482149788119e-07 1.07040682558386e-06  -5.56253884130569e-07 9.62898333722270e-07  -1.39767582760903e-10 -1.40100589378690e-10  3.71744323211514e-10 3.72437798695671e-10  -7.68849613289045e-10 -7.69576730489979e-10
-8.97555310621243e+00 1.26463970795229e-04  -1.74996697321016e+01   -3.05353674870009e+00 -3.05353674870009e+00  9.14156761175710e+00 9.14156761175710e+00  1.63832188690670e-02 4.58025424375978e-03  2.86197921794951e-03 3.20877656438084e-03  -1.15309524063406e-07 -1.20550382482601e-07  2.89286231899042e-07 1.12404363584563e-06  -5.84127103019794e-07 1.01114802164284e-06  -1.50403487546669e-10 -1.50761834995110e-10  4.00032980323625e-10 4.00779227265826e-10  -8.27356822957657e-10 -8.28139271652406e-10
-8.95110621242485e+00 1.29593722538150e-04  -1.74996697321016e+01   -3.05353649525451e+00 -3.05353649525451e+00  9.14156763736767e+00 9.14156763736767e+00  1.67886732729894e-02 4.69360705973403e-03  2.93280795673105e-03 3.28818790138505e-03  -1.21087546956301e-07 -1.26591018555631e-07  3.03782020064233e-07 1.18036812259642e-06  -6.13397015576313e-07 1.06181544379378e-06  -1.61848753604005e-10 -1.62234370246224e-10  4.30474321568051e-10 4.31277355721949e-10  -8.90316260285803e-10 -8.91158251039187e-10
-8.92665931863727e+00 1.32800929906659e-04  -1.74996697321016e+01   -3.05353622910770e+00 -3.05353622910770e+00  9.14156766426488e+00 9.14156766426488e+00  1.72041619106839e-02 4.80976514345733e-03  3.00538957658637e-03 3.36956452296683e-03  -1.27155099683717e-07 -1.32934343697356e-07  3.19004174843101e-07 1.23951496208051e-06  -6.44133608440450e-07 1.11502174993736e-06  -1.74164970958714e-10 -1.74579931900624e-10  4.63232159911441e-10 4.64096302617785e-10  -9.58066726776096e-10 -9.58972790564579e-10
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-8.82887174348697e+00 1.46443371999250e-04  -1.74996697321016e+01   -3.05353502429349e+00 -3.05353502429349e+00  9.14156778605477e+00 9.14156778605477e+00  1.89715184456159e-02 5.30386467770090e-03  3.31412874174250e-03 3.71571483264043e-03  -1.54621893877602e-07 -1.61649513400292e-07  3.87912317591303e-07 1.50726278924829e-06  -7.83273011270525e-07 1.35587777861581e-06  -2.33542874356248e-10 -2.34099307548619e-10  6.21161474097120e-10 6.22320228176680e-10  -1.28469953423277e-09 -1.28591450150582e-09
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-8.77997795591182e+00 1.53781475133792e-04  -1.74996697321016e+01   -3.05353432754120e+00 -3.05353432754120e+00  9.14156785650321e+00 9.14156785650321e+00  1.99221577880763e-02 5.56963472975276e-03  3.48019576688166e-03 3.90190485516816e-03  -1.70505970501412e-07 -1.78255526933166e-07  4.27761970280329e-07 1.66210164463721e-06  -8.63737476672297e-07 1.49516507818858e-06  -2.70439127052831e-10 -2.71083468298210e-10  7.19295620794036e-10 7.20637440542639e-10  -1.48766268893209e-09 -1.48906960270808e-09
-8.75553106212425e+00 1.57587285095337e-04  -1.74996697321016e+01   -3.05353395276513e+00 -3.05353395276513e+00  9.14156789440047e+00 9.14156789440047e+00  2.04151942370259e-02 5.70747282882871e-03  3.56632422778150e-03 3.99846984181694e-03  -1.79049821445085e-07 -1.87187698931560e-07  4.49196611964565e-07 1.74538757475832e-06  -9.07018330231684e-07 1.57008601630267e-06  -2.91018754386084e-10 -2.91712128116709e-10  7.74031915667576e-10 7.75475843976237e-10  -1.60086947224642e-09 -1.60238344804596e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.74996697321016e+01   -3.05353355920844e+00 -3.05353355920844e+00  9.14156793419924e+00 9.14156793419924e+00  2.09204323987279e-02 5.84872215606216e-03  3.65458420943883e-03 4.09742463396786e-03  -1.88021794554625e-07 -1.96567451402246e-07  4.71705317855253e-07 1.83284686312148e-06  -9.52467935459329e-07 1.64876115294053e-06  -3.13164431184607e-10 -3.13910568629139e-10  8.32933482524559e-10 8.34487289555879e-10  -1.72269096071314e-09 -1.72432014564270e-09
-8.70663727454910e+00 1.65483796456247e-04  -1.74996697321016e+01   -3.05353314593014e+00 -3.05353314593014e+00  9.14156797599472e+00 9.14156797599472e+00  2.14381742404415e-02 5.99346713215829e-03  3.74502846301659e-03 4.19882837484625e-03  -1.97443342518316e-07 -2.06417212066138e-07  4.95341908012737e-07 1.92468863167858e-06  -1.00019496587886e-06 1.73137860646737e-06  -3.36995329228751e-10 -3.37798245551419e-10  8.96317286369825e-10 8.97989333573005e-10  -1.85378270817293e-09 -1.85553586930988e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.61227454909820e+00 1.36300177652139e+01  6.84565779712307e-14
2.63672144288577e+00 1.39673357506328e+01  4.49829593772973e-14
2.66116833667335e+00 1.43130017386184e+01  2.92823247384611e-14
2.68561523046092e+00 1.46672223269502e+01  1.88803501836738e-14
2.71006212424850e+00 1.50302092263250e+01  1.20553695454224e-14
2.73450901803607e+00 1.54021793868913e+01  7.62136361136309e-15
2.75895591182365e+00 1.57833551279168e+01  4.76956483794671e-15
2.78340280561122e+00 1.61739642706641e+01  2.95411565963829e-15
2.80784969939880e+00 1.65742402745547e+01  1.81043971555592e-15
2.83229659318637e+00 1.69844223767035e+01  1.09761498079328e-15
2.85674348697395e+00 1.74047557349061e+01  6.58147514650017e-16
2.88119038076152e+00 1.78354915741645e+01  3.90209545708078e-16
2.90563727454910e+00 1.82768873368397e+01  2.28699048175623e-16
2.93008416833667e+00 1.87292068365197e+01  1.32467466771611e-16
2.95453106212425e+00 1.91927204156958e+01  7.58080275402854e-17
2.97897795591182e+00 1.96677051073412e+01  4.28509953522696e-17
3.00342484969940e+00 2.01544448004876e+01  2.39177761195798e-17
3.02787174348697e+00 2.06532304099010e+01  1.31784581472038e-17
3.05231863727455e+00 2.11643600499547e+01  7.16566779047162e-18
3.07676553106212e+00 2.16881392128074e+01  3.84374402153121e-18
3.10121242484970e+00 2.22248809509891e+01  2.03331979066350e-18
3.12565931863728e+00 2.27749060645070e+01  1.06033407414850e-18
3.15010621242485e+00 2.33385432925810e+01  5.44842859069454e-19
3.17455310621243e+00 2.39161295101248e+01  2.75706822184919e-19
3.19900000000000e+00 2.45080099290896e+01  1.37287477968213e-19
density.PCC>