openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ag_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ag_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ag_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             47
max.occupied.N            5
total.electron        47.0
valence.electron      17.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0  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  1.00   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.40   1.7
 3  5  0  2.30   0.0
 4  5  1  2.40   0.3
 5  6  0  3.00   0.0
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             20          # default=50
<log.deri.R
 0  3.0 3.0
 1  3.0 3.0 
 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              0.20          # 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     1200            # 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      -928.7705459007434     -928.7705459007434
 n=  2  l=  0      -136.6482433310855     -136.6482433310855
 n=  2  l=  1      -120.5857506056595     -127.0115005166086
 n=  3  l=  0       -25.0370590288760      -25.0370590288760
 n=  3  l=  1       -20.0645219728147      -21.1980921309653
 n=  3  l=  2       -13.0250808301127      -13.2530762060879
 n=  4  l=  0        -3.4785962114510       -3.4785962114510
 n=  4  l=  1        -2.0856975300256       -2.2717707983190
 n=  4  l=  2        -0.2627786814225       -0.2830669575777
 n=  5  l=  0        -0.1618189653602       -0.1618189653602


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

 Eeigen =    -3201.8027219488545
 Ekin   =     5583.4191294264419
 EHart  =     2166.6275508345984
 Exc    =     -148.9565278690025
 Eec    =   -12924.9503949894206
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5323.8602425973831


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    3.3127125878    3.3127125878
<VPS> L=0, dif of log deris for semi local    =  156.1318055014  156.1318055014
<VPS> L=1, dif of log deris for all electrons =    0.0002880774    0.0481073528
<VPS> L=1, dif of log deris for semi local    =    1.1854585204    0.8915865531
<VPS> L=2, dif of log deris for all electrons =    0.0116632853    0.0679330786
<VPS> L=2, dif of log deris for semi local    =    0.0057118859    0.0462277091
<VPS> L=3, dif of log deris for all electrons =   11.9235676962   19.7761772052
<VPS> L=3, dif of log deris for semi local    =    9.9669133976   15.0791038333

<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  -2.12495989604091e+01   -1.40369715290842e+00 -1.40369715290842e+00  1.87689500156498e+00 1.87689500156498e+00  -2.35956650502188e-03 -2.06383938709413e-03  -4.68033603122481e-02 1.34410874526971e-02  -4.09948953998480e-07 -4.24556847195676e-07  7.93459192581683e-07 8.19651736778961e-07  -1.23912304913001e-06 -1.27890857986646e-06  -2.86555934086395e-10 -2.87764482166835e-10  6.87912763771927e-10 6.90384855776549e-10  -1.22620810312626e-09 -1.23030262299824e-09
-8.97555310621243e+00 1.26463970795229e-04  -2.12495989604091e+01   -1.40369719780003e+00 -1.40369719780003e+00  1.87689500413871e+00 1.87689500413871e+00  -2.41796145261647e-03 -2.11491563065787e-03  -4.79616572854966e-02 1.37737296156244e-02  -4.30491007751696e-07 -4.45830885069740e-07  8.33218487413452e-07 8.60723508787278e-07  -1.30121402851844e-06 -1.34299316478771e-06  -3.08362003478046e-10 -3.09662518535482e-10  7.40260915280349e-10 7.42921126261517e-10  -1.31951895718235e-09 -1.32392505804939e-09
-8.95110621242485e+00 1.29593722538150e-04  -2.12495989604091e+01   -1.40369724494153e+00 -1.40369724494153e+00  1.87689500684156e+00 1.87689500684156e+00  -2.47780156799191e-03 -2.16725591753072e-03  -4.91486199497293e-02 1.41146040521794e-02  -4.52062399318196e-07 -4.68170939607704e-07  8.74970073074225e-07 9.03853338289249e-07  -1.36641631277040e-06 -1.41028895176596e-06  -3.31827451003179e-10 -3.33226931455569e-10  7.96592608081365e-10 7.99455253342913e-10  -1.41993049443108e-09 -1.42467188669542e-09
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-8.73108416833667e+00 1.61487281885631e-04  -2.12495989604091e+01   -1.40369779104828e+00 -1.40369779104828e+00  1.87689503815433e+00 1.87689503815433e+00  -3.08759888608732e-03 -2.70062665795288e-03  -6.12442938691265e-02 1.75882651601992e-02  -7.01951486212333e-07 -7.26964435215152e-07  1.35863222170406e-06 1.40348145239015e-06  -2.12173796792715e-06 -2.18986233309411e-06  -6.42059651237007e-10 -6.44767534263145e-10  1.54134315985886e-09 1.54688215004982e-09  -2.74745224987890e-09 -2.75662646561733e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.71006212424850e+00 1.50302092263250e+01  3.37308589264495e-15
2.73450901803607e+00 1.54021793868913e+01  2.09614628363272e-15
2.75895591182365e+00 1.57833551279168e+01  1.28893535060497e-15
2.78340280561122e+00 1.61739642706641e+01  7.84064049410389e-16
2.80784969939880e+00 1.65742402745547e+01  4.71709761552391e-16
2.83229659318637e+00 1.69844223767035e+01  2.80601287057212e-16
2.85674348697395e+00 1.74047557349061e+01  1.64998853905060e-16
2.88119038076152e+00 1.78354915741645e+01  9.58804500498098e-17
2.90563727454910e+00 1.82768873368397e+01  5.50446106975432e-17
2.93008416833667e+00 1.87292068365197e+01  3.12111076811076e-17
2.95453106212425e+00 1.91927204156958e+01  1.74736437836984e-17
2.97897795591182e+00 1.96677051073412e+01  9.65615386369844e-18
3.00342484969940e+00 2.01544448004876e+01  5.26543096980630e-18
3.02787174348697e+00 2.06532304099010e+01  2.83224928195042e-18
3.05231863727455e+00 2.11643600499547e+01  1.50228270565256e-18
3.07676553106212e+00 2.16881392128074e+01  7.85498538135637e-19
3.10121242484970e+00 2.22248809509891e+01  4.04724535431696e-19
3.12565931863728e+00 2.27749060645070e+01  2.05417346324122e-19
3.15010621242485e+00 2.33385432925810e+01  1.02663797169767e-19
3.17455310621243e+00 2.39161295101248e+01  5.05051788907396e-20
3.19900000000000e+00 2.45080099290896e+01  2.44470247330614e-20
density.PCC>