openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Pt_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Pt_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Pt_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             78
max.occupied.N            6
total.electron        78.0
valence.electron      16.0 
<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   9.0  0.0  0.0
 6   1.0  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  0.500         # 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    5   1   1.1000  0.0
  1    5   2   1.7000  0.0
  2    6   0   2.0000  0.0
  3    6   1   2.8000  0.0
  4    7   0   2.9000 -0.1
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           2.15          # default=smallest_cutoff_vps
local.origin.ratio     2.10          # default=3.0
log.deri.RadF.calc       on          # ON|OFF
log.deri.MinE          -2.5          # default=-3.0 (Hartree)
log.deri.MaxE           2.0          # default= 2.0 (Hartree) 
log.deri.num             60          # default=50
<log.deri.R
 0  3.0 3.0
 1  2.8 2.8 
 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              0.2           # 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      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        7.000           # default=20.000 (Hartree)
num.of.partition     4000            # default=300
matching.point.ratio  0.60           # 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     -2868.8969439503935    -2868.8969439503935
 n=  2  l=  0      -503.1142921617339     -503.1142921617339
 n=  2  l=  1      -419.1546670411121     -482.3720670651586
 n=  3  l=  0      -118.0771871048129     -118.0771871048129
 n=  3  l=  1       -94.8406495857986     -108.7310226714485
 n=  3  l=  2       -76.1768324508852      -79.1659107610239
 n=  4  l=  0       -25.3345514773071      -25.3345514773071
 n=  4  l=  1       -18.0570286040002      -21.3625609002204
 n=  4  l=  2       -10.9124371484223      -11.5257406345024
 n=  4  l=  3        -2.4568191349790       -2.5821360560534
 n=  5  l=  0        -3.6982650446879       -3.6982650446879
 n=  5  l=  1        -1.8910921655761       -2.4338351652662
 n=  5  l=  2        -0.2019516934267       -0.2496588022815
 n=  6  l=  0        -0.2079456213222       -0.2079456213222


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

 Eeigen =   -11411.1887332370134
 Ekin   =    21358.5530639029384
 EHart  =     7217.8420129338301
 Exc    =     -353.4455732065207
 Eec    =   -46746.0566249740150
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -18523.1071213437681


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   32.8813610902   32.8813610902
<VPS> L=0, dif of log deris for semi local    = 73984.1079602786 73984.1079602786
<VPS> L=1, dif of log deris for all electrons =    1.1015954625 368494.6966964228
<VPS> L=1, dif of log deris for semi local    =  129.8247280445 269217.9391030293
<VPS> L=2, dif of log deris for all electrons =    0.0337479905    0.1004419074
<VPS> L=2, dif of log deris for semi local    =    0.0387270084    0.1092665069

<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  -1.56274493573701e+01   1.05845735186283e+00 1.05845735186283e+00  1.29016191735297e+00 1.29016191735297e+00  -3.53576793162279e-04 -2.74501529071506e-04  1.29442925907417e-03 3.56336859486861e-04  -2.11487488291672e-08 -2.44604572903325e-08  4.46045901596636e-08 5.09718887954710e-08  -7.37454756649839e-08 -8.34639430709682e-08
-9.97354909819639e+00 4.66168218439265e-05  -1.56274493573701e+01   1.05845734262091e+00 1.05845734262091e+00  1.29016191758754e+00 1.29016191758754e+00  -3.63054006042743e-04 -2.81859221925009e-04  1.32912492174026e-03 3.65888053209934e-04  -2.22976780608214e-08 -2.57892987562848e-08  4.70277839806157e-08 5.37409931750746e-08  -7.77517804023621e-08 -8.79982143262777e-08
-9.94709819639279e+00 4.78663312960476e-05  -1.56274493573701e+01   1.05845733287802e+00 1.05845733287802e+00  1.29016191783448e+00 1.29016191783448e+00  -3.72785244541990e-04 -2.89414129143262e-04  1.36475056099045e-03 3.75695255562178e-04  -2.35090241468628e-08 -2.71903310082123e-08  4.95826204925540e-08 5.66605322202532e-08  -8.19757320863545e-08 -9.27788148946082e-08
-9.92064729458918e+00 4.91493323893655e-05  -1.56274493573701e+01   1.05845732260688e+00 1.05845732260688e+00  1.29016191809451e+00 1.29016191809451e+00  -3.82777317519879e-04 -2.97171536827178e-04  1.40133110375055e-03 3.85765328559062e-04  -2.47861779520929e-08 -2.86674758905822e-08  5.22762513305807e-08 5.97386784609548e-08  -8.64291546285595e-08 -9.78191268888997e-08
-9.89419639278557e+00 5.04667228281981e-05  -1.56274493573701e+01   1.05845731177792e+00 1.05845731177792e+00  1.29016191836861e+00 1.29016191836861e+00  -3.93037216339845e-04 -3.05136872765505e-04  1.43889214508283e-03 3.96105318144729e-04  -2.61327145537955e-08 -3.02248683064018e-08  5.51162166502627e-08 6.29840484088342e-08  -9.11245142875530e-08 -1.03133259420081e-07
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-9.60323647294589e+00 6.75098886062023e-05  -1.56274493573701e+01   1.05845714585919e+00 1.05845714585919e+00  1.29016192256892e+00 1.29016192256892e+00  -5.25770194434712e-04 -4.08184942163397e-04  1.92482176457633e-03 5.29874440582708e-04  -4.67637251186801e-08 -5.40865140574967e-08  9.86288507832802e-08 1.12708104607012e-07  -1.63064641673783e-07 -1.84553938344228e-07
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2.96094188376754e+00 1.93161567645837e+01  -8.28322124154450e-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  -1.82594913637485e-14 -4.89388397554407e-15  -3.80670631362535e-14 -1.02176921270719e-14  -5.79079779325464e-14 -1.55080463275195e-14
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3.09319639278557e+00 2.20474377380664e+01  -7.25707911797911e-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  -2.93291840843551e-15 -6.48972717652148e-16  -6.11449617277690e-15 -1.35495721849975e-15  -9.30142961909602e-15 -2.05650542307597e-15
3.11964729458918e+00 2.26383935509915e+01  -7.06763930256054e-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  -1.93789567584772e-15 -4.11323858869267e-16  -4.04009046455803e-15 -8.58782220947831e-16  -6.14582396646790e-15 -1.30342882487229e-15
3.14609819639279e+00 2.32451892441321e+01  -6.88314465066671e-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  -1.26323766360522e-15 -2.56885428836390e-16  -2.63357543139880e-15 -5.36338056736633e-16  -4.00621994797344e-15 -8.14034648410223e-16
3.17254909819639e+00 2.38682493869734e+01  -6.70346607316416e-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  -8.13146173043683e-16 -1.58221741147140e-16  -1.69523269125214e-15 -3.30343147873495e-16  -2.57880406494164e-15 -5.01382971027681e-16
3.19900000000000e+00 2.45080099290896e+01  -6.52847785045434e-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  -5.17543736549461e-16 -9.62300057818673e-17  -1.07896598516962e-15 -2.00913748072593e-16  -1.64133330167272e-15 -3.04939674496247e-16
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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density.PCC>