openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Lu_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Lu_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Lu_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             71
max.occupied.N           6
total.electron        71.0
valence.electron      11.0 
<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   1.0  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       1000           # default=2000

#
# SCF
#

scf.maxIter             70           # 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  0.700         # 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    5   0   1.3000  0.0
  1    5   1   1.3500  0.0
  2    5   2   1.5000  0.0
  3    5   3   2.4000  1.2
  4    6   0   2.3000  0.0
  5    6   1   2.7000  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           1.90          # 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             60          # 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              0.482           # default=1.0     
pcc.ratio.origin       6.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      8.0           # 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     4000            # 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     -2314.9834227480642    -2314.9834227480642
 n=  2  l=  0      -393.5037067469551     -393.5037067469551
 n=  2  l=  1      -334.7884026498623     -375.6719190090031
 n=  3  l=  0       -89.1179148588819      -89.1179148588819
 n=  3  l=  1       -72.4950385118941      -81.2116659593107
 n=  3  l=  2       -57.1086994044121      -59.0089346547970
 n=  4  l=  0       -17.7215895456537      -17.7215895456537
 n=  4  l=  1       -12.5171679755754      -14.4993564697752
 n=  4  l=  2        -6.8445770092477       -7.2057078477577
 n=  4  l=  3        -0.3055209816997       -0.3606638528477
 n=  5  l=  0        -2.2203363374099       -2.2203363374099
 n=  5  l=  1        -1.0813176267694       -1.3317301363311
 n=  5  l=  2        -0.0583522150640       -0.0696156342636
 n=  6  l=  0        -0.1709309072728       -0.1709309072728


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

 Eeigen =    -8971.7924696516093
 Ekin   =    16410.8447694761344
 EHart  =     5747.8610595765622
 Exc    =     -299.4621787528257
 Eec    =   -36489.1180961724822
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -14629.8744458726105


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   98.6743562692   98.6743562692
<VPS> L=0, dif of log deris for semi local    = 2077.6852236130 2077.6852236130
<VPS> L=1, dif of log deris for all electrons = 85074.3865262855  891.5167100294
<VPS> L=1, dif of log deris for semi local    = 3035.7663859873 1627.0693965560
<VPS> L=2, dif of log deris for all electrons =  433.8892417659    0.0176955523
<VPS> L=2, dif of log deris for semi local    = 2206.8644381033    0.0457744852
<VPS> L=3, dif of log deris for all electrons = 15954317.4412396960  119.1477074701
<VPS> L=3, dif of log deris for semi local    = 46370.7666253508   11.5315731428

<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
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-9.98678778778779e+00 4.60037433419227e-05  -1.15739351044001e+01   -8.65667810554161e+00 -8.65667810554161e+00  -1.13925912919429e+01 -1.13925912919429e+01  -7.81448440741984e-04 -6.12233713534459e-04  -1.63298174691890e-03 -1.33454005729413e-02  -2.79693008361117e-09 -1.31377686882734e-09  6.95634918827063e-09 2.44256393528810e-10  -1.26176326778009e-08 1.58950517154472e-09  -1.52955940206851e-13 -1.24455235285855e-13  6.42763763777169e-13 5.42280833866654e-13  -1.52834588932643e-12 -7.84701910688792e-13
-9.97357557557558e+00 4.66155875689986e-05  -1.15739351044001e+01   -8.65667810649682e+00 -8.65667810649682e+00  -1.13925913000438e+01 -1.13925913000438e+01  -7.91841610584003e-04 -6.20376347860614e-04  -1.65470020641902e-03 -1.35228927807012e-02  -2.87182248758330e-09 -1.34895540562893e-09  7.14261688047676e-09 2.50796760070471e-10  -1.29554905476814e-08 1.63206678739050e-09  -1.59140354255483e-13 -1.29487290297517e-13  6.68752406286545e-13 5.64206685203735e-13  -1.59014096419628e-12 -8.16429488611720e-13
-9.96036336336336e+00 4.72355692503556e-05  -1.15739351044001e+01   -8.65667810747783e+00 -8.65667810747783e+00  -1.13925913083620e+01 -1.13925913083620e+01  -8.02373008329589e-04 -6.28627278236158e-04  -1.67670751878999e-03 -1.37027456130874e-02  -2.94872025886189e-09 -1.38507590561526e-09  7.33387219648710e-09 2.57512255669079e-10  -1.33023951176740e-08 1.67576806051934e-09  -1.65574820554507e-13 -1.34722804629606e-13  6.95791838489098e-13 5.87019056819225e-13  -1.65443457770982e-12 -8.49439896591675e-13
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3.15936336336336e+00 2.35555947997932e+01  -4.66980354041530e-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  -3.22536770447899e-08 -1.31243098681265e-08  -9.13342947213495e-08 -2.45864962862894e-08  9.37307498230073e-08 -3.40756313239235e-08  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17257557557558e+00 2.38688813640294e+01  -4.60851090229550e-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  -2.92141278197503e-08 -1.17711457154709e-08  -8.27232643198886e-08 -2.20504738870739e-08  8.48949994290292e-08 -3.05574258609544e-08  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.18578778778779e+00 2.41863346017104e+01  -4.54802274930447e-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  -2.62799291479697e-08 -1.04836377543168e-08  -7.44121650525546e-08 -1.96379163182079e-08  7.63665340099728e-08 -2.72118320827539e-08  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -4.48832852218736e-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  -2.34817557648289e-08 -9.27292181784429e-09  -6.64875782210261e-08 -1.73695940163084e-08  6.82342972669784e-08 -2.40673456448387e-08  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.19900000000000e+00 2.45080099290896e+01  1.53903310280157e-17
density.PCC>