openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Ag_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ag_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ag_CA13      # default=null

#
# Calculation type
#

eq.type               dirac          # sch|sdirac|dirac 
calc.type             vps            # ALL|VPS|PAO
xc.type               LDA            # 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      -928.3443337897822     -928.3443337897822
 n=  2  l=  0      -136.5956136673787     -136.5956136673787
 n=  2  l=  1      -120.5604061200105     -126.9801344263205
 n=  3  l=  0       -25.0107700598421      -25.0107700598421
 n=  3  l=  1       -20.0561266701975      -21.1886226176084
 n=  3  l=  2       -13.0400459772909      -13.2679905413881
 n=  4  l=  0        -3.4821004773442       -3.4821004773442
 n=  4  l=  1        -2.0884631411822       -2.2773443937212
 n=  4  l=  2        -0.2706418457327       -0.2910969466434
 n=  5  l=  0        -0.1734972425350       -0.1734972425350


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

 Eeigen =    -3200.8413018936262
 Ekin   =     5580.9102403634888
 EHart  =     2166.1495770397764
 Exc    =     -144.8278325642439
 Eec    =   -12922.0121424959834
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5319.7801576569618


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 1261.9222447869 1261.9222447869
<VPS> L=0, dif of log deris for semi local    = 23968.9788974708 23968.9788974708
<VPS> L=1, dif of log deris for all electrons =    0.0003707338    0.0557533119
<VPS> L=1, dif of log deris for semi local    =    0.6329193385    4.4806419077
<VPS> L=2, dif of log deris for all electrons =    0.0640160569    0.0153528135
<VPS> L=2, dif of log deris for semi local    =    0.0442325718    0.0045867008
<VPS> L=3, dif of log deris for all electrons = 956498.5915927498 641342.4787108611
<VPS> L=3, dif of log deris for semi local    = 1285006.7883946595 610485.3513056701

<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   -1.39586271109518e+00 -1.39586271109518e+00  1.88245149685454e+00 1.88245149685454e+00  -2.32484795542733e-03 -2.02865313245012e-03  -5.00702273818598e-02 1.31644372247887e-02  -4.16020318902272e-07 -4.30947662073402e-07  8.13005263354680e-07 8.39770610601258e-07  -1.27756496228141e-06 -1.31810990812442e-06  -2.92633203741638e-10 -2.93876727096919e-10  7.03131093605196e-10 7.05667697297788e-10  -1.25343268096966e-09 -1.25764025690464e-09
-8.97555310621243e+00 1.26463970795229e-04  -2.12495989604091e+01   -1.39586275644834e+00 -1.39586275644834e+00  1.88245149958548e+00 1.88245149958548e+00  -2.38238368246309e-03 -2.07885858063053e-03  -5.13093732944335e-02 1.34902328028850e-02  -4.36866601502746e-07 -4.52541936052041e-07  8.53743988421449e-07 8.81850515322216e-07  -1.34158221986545e-06 -1.38415882462624e-06  -3.14901735590486e-10 -3.16239887438930e-10  7.56637315519337e-10 7.59366947339282e-10  -1.34881524576608e-09 -1.35334300593187e-09
-8.95110621242485e+00 1.29593722538150e-04  -2.12495989604091e+01   -1.39586280407415e+00 -1.39586280407415e+00  1.88245150245328e+00 1.88245150245328e+00  -2.44134331314215e-03 -2.13030652152831e-03  -5.25791857582059e-02 1.38240912143062e-02  -4.58757466459610e-07 -4.75218273342226e-07  8.96524082389399e-07 9.26038993855841e-07  -1.40880730578815e-06 -1.45351737346978e-06  -3.38864837612777e-10 -3.40304818905932e-10  8.14215204494235e-10 8.17152553317368e-10  -1.45145614487400e-09 -1.45632845435388e-09
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-8.75553106212425e+00 1.57587285095337e-04  -2.12495989604091e+01   -1.39586328183462e+00 -1.39586328183462e+00  1.88245153122225e+00 1.88245153122225e+00  -2.96869826169823e-03 -2.59047436818738e-03  -6.39368176700714e-02 1.68102337077504e-02  -6.78355821620176e-07 -7.02696099322399e-07  1.32567287401743e-06 1.36931600440460e-06  -2.08317619081565e-06 -2.14928810564339e-06  -6.09309742504041e-10 -6.11898959578074e-10  1.46403285681927e-09 1.46931447662045e-09  -2.60984991751819e-09 -2.61861077220267e-09
-8.73108416833667e+00 1.61487281885631e-04  -2.12495989604091e+01   -1.39586335578730e+00 -1.39586335578730e+00  1.88245153567547e+00 1.88245153567547e+00  -3.04216810129385e-03 -2.65458386040352e-03  -6.55191357151515e-02 1.72262559210012e-02  -7.12347423135950e-07 -7.37907363120212e-07  1.39210076080414e-06 1.43793079639264e-06  -2.18756166416395e-06 -2.25698636817571e-06  -6.55676432814126e-10 -6.58462681735125e-10  1.57544147750675e-09 1.58112501312668e-09  -2.80845186661216e-09 -2.81787939671196e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.41669939879760e+00 1.12088024067842e+01  3.42326238589763e-13
2.44114629258517e+00 1.14861997449201e+01  2.34503666323353e-13
2.46559318637275e+00 1.17704621593069e+01  1.59312977793674e-13
2.49004008016032e+00 1.20617595480132e+01  1.07316214365161e-13
2.51448697394790e+00 1.23602660137734e+01  7.16656213652942e-14
2.53893386773547e+00 1.26661599680460e+01  4.74355909831868e-14
2.56338076152305e+00 1.29796242376465e+01  3.11142996606335e-14
2.58782765531062e+00 1.33008461740193e+01  2.02204117769751e-14
2.61227454909820e+00 1.36300177652139e+01  1.30167838124874e-14
2.63672144288577e+00 1.39673357506328e+01  8.29866000983614e-15
2.66116833667335e+00 1.43130017386184e+01  5.23850001220803e-15
2.68561523046092e+00 1.46672223269502e+01  3.27342110852716e-15
2.71006212424850e+00 1.50302092263250e+01  2.02437538201043e-15
2.73450901803607e+00 1.54021793868913e+01  1.23871010375453e-15
2.75895591182365e+00 1.57833551279168e+01  7.49773085733313e-16
2.78340280561122e+00 1.61739642706641e+01  4.48807779141321e-16
2.80784969939880e+00 1.65742402745547e+01  2.65611438318867e-16
2.83229659318637e+00 1.69844223767035e+01  1.55371424308287e-16
2.85674348697395e+00 1.74047557349061e+01  8.98074018767272e-17
2.88119038076152e+00 1.78354915741645e+01  5.12796234318119e-17
2.90563727454910e+00 1.82768873368397e+01  2.89161670107722e-17
2.93008416833667e+00 1.87292068365197e+01  1.60978415735236e-17
2.95453106212425e+00 1.91927204156958e+01  8.84483420594352e-18
2.97897795591182e+00 1.96677051073412e+01  4.79476329479933e-18
3.00342484969940e+00 2.01544448004876e+01  2.56363697860911e-18
3.02787174348697e+00 2.06532304099010e+01  1.35148210077835e-18
3.05231863727455e+00 2.11643600499547e+01  7.02226212583945e-19
3.07676553106212e+00 2.16881392128074e+01  3.59501939113034e-19
3.10121242484970e+00 2.22248809509891e+01  1.81268879533692e-19
3.12565931863728e+00 2.27749060645070e+01  8.99868752176645e-20
3.15010621242485e+00 2.33385432925810e+01  4.39644065586340e-20
3.17455310621243e+00 2.39161295101248e+01  2.11313845233355e-20
3.19900000000000e+00 2.45080099290896e+01  9.98828856067654e-21
density.PCC>