openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Sr_PBE13.vps

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

#
# File Name
#

System.CurrentDir    ./             # default=./
System.Name            Sr_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Sr_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             38
max.occupied.N           5
total.electron        38.0
valence.electron      10.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0   0.0  0.0
 5   2.0  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              3.6           # 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  0.600         # default=0.800 
scf.Mixing.History      7            # default=5
scf.Mixing.StartPulay   4            # default=6
scf.criterion         1.0e-13        # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#

vps.type               MBK           # BHS|TM        
number.vps              6
<pseudo.NandL
 0  4  0  1.40  0.0   
 1  4  1  1.40  0.0   
 2  4  2  1.50  0.0  
 3  4  3  1.70  0.0  
 4  5  0  2.60  0.0  
 5  5  1  3.10  0.0  
pseudo.NandL> 

Blochl.projector.num    4            # 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            100          # default=50
<log.deri.R
 0  3.1 3.1
 1  3.1 3.1
 2  3.1 3.1
 3  3.1 3.1
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              0.25          # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao     10.0           # 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
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      -584.7181572853792     -584.7181572853792
 n=  2  l=  0       -79.1288558462634      -79.1288558462634
 n=  2  l=  1       -69.5099184187277      -72.0185140321452
 n=  3  l=  0       -12.2301303506720      -12.2301303506720
 n=  3  l=  1        -9.2621195788387       -9.6465288126964
 n=  3  l=  2        -4.6562462283505       -4.7232422372908
 n=  4  l=  0        -1.4969342949106       -1.4969342949106
 n=  4  l=  1        -0.8211533002890       -0.8636081196199
 n=  5  l=  0        -0.1293745090847       -0.1293745090847


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

 Eeigen =    -1888.6698736877770
 Ekin   =     3282.1303032579244
 EHart  =     1324.8246991896499
 Exc    =     -104.8626238881765
 Eec    =    -7684.3351545719515
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -3182.2427760125538


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   76.8891926708   76.8891926708
<VPS> L=0, dif of log deris for semi local    =  899.4599820673  899.4599820673
<VPS> L=1, dif of log deris for all electrons =  380.9213251246    0.5435390519
<VPS> L=1, dif of log deris for semi local    = 4270.4875459055 11810.2905175910
<VPS> L=2, dif of log deris for all electrons =    0.1729930570    0.0809782311
<VPS> L=2, dif of log deris for semi local    =    0.3558232043    0.1149547554
<VPS> L=3, dif of log deris for all electrons =   53.7403550290   48.9004246929
<VPS> L=3, dif of log deris for semi local    =   18.6193406066   16.4151864960

<project.energies
12
 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
 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
 3   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
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-8.97475150300601e+00 1.26565385361405e-04  -1.05257936362640e+01   -3.69157943278390e+00 -3.69157943278390e+00  5.82174554053742e+00 5.82174554053742e+00  -4.96308941393007e-03 2.34696177277948e-03  -1.34192318207141e-03 -1.50693220655045e-03  -5.17777895089057e-07 -5.78385962027180e-07  8.86669184115329e-07 9.01209576960753e-07  -1.41601987896227e-06 -1.36741900697380e-06  2.28375328187535e-06 2.14890714165131e-06  -3.76119478723820e-11 -3.76363456365105e-11  1.11821251646905e-10 1.11868180010692e-10  -2.17535854116037e-10 -2.17576466333289e-10  3.68665103357252e-10 3.68485493730175e-10
-8.94950300601202e+00 1.29801654659704e-04  -1.05257936362640e+01   -3.69157925281683e+00 -3.69157925281683e+00  5.82174555111368e+00 5.82174555111368e+00  -5.08999525831545e-03 2.40697341016319e-03  -1.37623607637782e-03 -1.54546437131228e-03  -5.44595528355538e-07 -6.08342711373269e-07  9.32593062334373e-07 9.47886555946638e-07  -1.48936078838031e-06 -1.43824269739773e-06  2.40203731484184e-06 2.26020699405584e-06  -4.05715569145661e-11 -4.05978744899975e-11  1.20620242553932e-10 1.20670863616868e-10  -2.34653315892481e-10 -2.34697123803893e-10  3.97674623806156e-10 3.97480881056257e-10
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-8.84850901803607e+00 1.43595675309025e-04  -1.05257936362640e+01   -3.69157843476976e+00 -3.69157843476976e+00  5.82174559921648e+00 5.82174559921648e+00  -5.63090873770525e-03 2.66276228081510e-03  -1.52248866746064e-03 -1.70970084981029e-03  -6.66494135527610e-07 -7.44510060096857e-07  1.14133843275523e-06 1.16005511938653e-06  -1.82272930784313e-06 -1.76016928663048e-06  2.93969321812863e-06 2.76611655073347e-06  -5.49294267807034e-11 -5.49650578838254e-11  1.63306544889762e-10 1.63375080242332e-10  -3.17694786908020e-10 -3.17754098002396e-10  5.38407711567567e-10 5.38145405187971e-10
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-8.77276352705411e+00 1.54894932295089e-04  -1.05257936362640e+01   -3.69157770315677e+00 -3.69157770315677e+00  5.82174564226448e+00 5.82174564226448e+00  -6.07399344311261e-03 2.87228956270509e-03  -1.64229025692914e-03 -1.84423379025462e-03  -7.75511117559211e-07 -8.66287935620023e-07  1.32802465353374e-06 1.34980278757057e-06  -2.12086913634659e-06 -2.04807630995501e-06  3.42053237705690e-06 3.21856415567636e-06  -6.89433863843029e-11 -6.89881079306044e-11  2.04970393493165e-10 2.05056414039000e-10  -3.98747187446418e-10 -3.98821630379917e-10  6.75769856657913e-10 6.75440628935048e-10
-8.74751503006012e+00 1.58855586406142e-04  -1.05257936362640e+01   -3.69157743359654e+00 -3.69157743359654e+00  5.82174565813009e+00 5.82174565813009e+00  -6.22930499204710e-03 2.94573377168891e-03  -1.68428351861704e-03 -1.89139073525064e-03  -8.15677707761143e-07 -9.11156193124288e-07  1.39680796403723e-06 1.41971406824597e-06  -2.23071679566081e-06 -2.15415375949245e-06  3.59769440307025e-06 3.38526550033165e-06  -7.43684036914546e-11 -7.44166442868200e-11  2.21099104157549e-10 2.21191893488104e-10  -4.30123806753604e-10 -4.30204107452557e-10  7.28944836092112e-10 7.28589702097499e-10
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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3.54850300601202e+00 3.47612411493295e+01  2.99268487583162e-23
3.57375150300601e+00 3.56500839966934e+01  1.14884431027911e-23
3.59900000000000e+00 3.65616545022534e+01  4.30969575265618e-24
density.PCC>