openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Kr_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./              # default=./
System.Name            Kr_PBE13
Log.print             OFF             # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Kr_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             36
max.occupied.N            4
total.electron        36.0
valence.electron       8.0 
<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
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.5           # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num             10000           # 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  0.700         # 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              5
<pseudo.NandL
 0  4  0  1.20  0.0
 1  4  1  1.40  0.0
 2  4  2  1.70  0.9
 3  4  3  1.50  0.5
 4  5  1  2.30 -0.1
pseudo.NandL> 
Blochl.projector.num     2           # default=1 which means KB-form
local.type           polynomial      # Simple|Polynomial
local.part.vps           1           # default=0
local.cutoff           1.50          # default=smallest_cutoff_vps
local.origin.ratio     2.70          # 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  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              0.08          # default=1.0     
pcc.ratio.origin       6.0           # 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     2000            # 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      -519.5021322131493     -519.5021322131493
 n=  2  l=  0       -68.3722132851586      -68.3722132851586
 n=  2  l=  1       -59.8208840509485      -61.7953884986527
 n=  3  l=  0        -9.6719274833380       -9.6719274833380
 n=  3  l=  1        -7.0577298056217       -7.3479792243030
 n=  3  l=  2        -2.9562960239835       -3.0039755447755
 n=  4  l=  0        -0.8421245492369       -0.8421245492369
 n=  4  l=  1        -0.3293335687741       -0.3525902086300


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

 Eeigen =    -1636.6898689763500
 Ekin   =     2869.9372817955082
 EHart  =     1184.3487639261020
 Exc    =      -96.7445894801512
 Eec    =    -6749.7782354617239
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2792.2367792202649


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.1036187181    0.1036187181
<VPS> L=0, dif of log deris for semi local    =    8.0321924855    8.0321924855
<VPS> L=1, dif of log deris for all electrons =    0.0445766369    0.0328942110
<VPS> L=1, dif of log deris for semi local    =    0.1498101719    0.1069598272
<VPS> L=2, dif of log deris for all electrons =    0.0133589470    0.0518286406
<VPS> L=2, dif of log deris for semi local    =    0.0112368892    0.0420771784
<VPS> L=3, dif of log deris for all electrons =   34.1157755444   31.8609140469
<VPS> L=3, dif of log deris for semi local    =    1.4154488179    1.2234991485

<project.energies
 8
 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
 3   -1.00000000000000e+00  -1.00000000000000e+00
 3    1.00000000000000e+00   1.00000000000000e+00
project.energies>

<Pseudo.Potentials
-8.20000000000000e+00 2.74653569972143e-04  -1.44061155966935e+01   4.89138265300291e+00 4.89138265300291e+00  7.49761891034299e+00 7.49761891034299e+00  5.16679127414517e-03 4.25400773950442e-03  2.28473748758856e-03 2.39651921142229e-03  7.25619318558436e-07 7.38073682685162e-07  2.16972416273486e-06 2.20759738882421e-06  -9.73845239886531e-10 -9.63650252038808e-10  -4.43145647275699e-10 -4.23474450812831e-10
-8.17655511022044e+00 2.81168869454717e-04  -1.44061155966935e+01   4.89138266606577e+00 4.89138266606577e+00  7.49761892559961e+00 7.49761892559961e+00  5.28935621390335e-03 4.35491982717295e-03  2.33893577757505e-03 2.45336917428491e-03  7.60453752919783e-07 7.73506007343730e-07  2.27388499509352e-06 2.31357638180050e-06  -1.04480658914245e-09 -1.03386872134903e-09  -4.75436416727032e-10 -4.54331835776297e-10
-8.15311022044088e+00 2.87838724100553e-04  -1.44061155966935e+01   4.89138267976253e+00 4.89138267976253e+00  7.49761894162333e+00 7.49761894162333e+00  5.41482854658255e-03 4.45822566799121e-03  2.39441975427652e-03 2.51156772653656e-03  7.96960465956844e-07 8.10639313291036e-07  2.38304622244231e-06 2.42464305327149e-06  -1.12093869105192e-09 -1.10920381175330e-09  -5.10080123031466e-10 -4.87437710920444e-10
-8.12966533066132e+00 2.94666800248944e-04  -1.44061155966935e+01   4.89138269412336e+00 4.89138269412336e+00  7.49761895844966e+00 7.49761895844966e+00  5.54327723532470e-03 4.56398204108178e-03  2.45121991669531e-03 2.57114685934953e-03  8.35219737872967e-07 8.49555258641954e-07  2.49744789609333e-06 2.54104164472340e-06  -1.20261832369696e-09 -1.19002835692030e-09  -5.47248218010855e-10 -5.22955917334039e-10
-8.10622044088176e+00 3.01656851211648e-04  -1.44061155966935e+01   4.89138270917891e+00 4.89138270917891e+00  7.49761897611085e+00 7.49761897611085e+00  5.67477287879343e-03 4.67224707209650e-03  2.50936748733363e-03 2.63213932279328e-03  8.75315702839183e-07 8.90339421627710e-07  2.61734159136619e-06 2.66302812280541e-06  -1.29024971990768e-09 -1.27674235784867e-09  -5.87124646691505e-10 -5.61062234737759e-10
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-7.91866132264529e+00 3.63889130724376e-04  -1.44061155966935e+01   4.89138285896595e+00 4.89138285896595e+00  7.49761915256051e+00 7.49761915256051e+00  6.84547152703649e-03 5.63612442618553e-03  3.02705418121296e-03 3.17515403884078e-03  1.27372736939997e-06 1.29558933556482e-06  3.80865963005979e-06 3.87514099981126e-06  -2.26486032266312e-09 -2.24114996016446e-09  -1.03061854353147e-09 -9.84869474640341e-10
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-7.87177154308617e+00 3.81358170994783e-04  -1.44061155966935e+01   4.89138290609333e+00 4.89138290609333e+00  7.49761920825686e+00 7.49761920825686e+00  7.17409336987584e-03 5.90669020154890e-03  3.17237251688608e-03 3.32758212924834e-03  1.39895717483575e-06 1.42296855701348e-06  4.18311785125107e-06 4.25613550960895e-06  -2.60695380026539e-09 -2.57966213061242e-09  -1.18628724392745e-09 -1.13362805423117e-09
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-7.66076753507014e+00 4.70945804619626e-04  -1.44061155966934e+01   4.89138318270930e+00 4.89138318270930e+00  7.49761953599419e+00 7.49761953599419e+00  8.85937420852553e-03 7.29423931413564e-03  3.91761834410022e-03 4.10928938210209e-03  2.13343854823799e-06 2.17005640299196e-06  6.37934087401619e-06 6.49069431402451e-06  -4.90960922760836e-09 -4.85821152558414e-09  -2.23410424985457e-09 -2.13493254677383e-09
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3.31144088176353e+00 2.74246126411268e+01  -2.91708769265584e-01   4.59807902231778e-26 4.59807902231778e-26  -9.35749838767925e-26 -9.35749838767925e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.33488577154309e+00 2.80751760565911e+01  -2.84949237178346e-01   1.87136128240066e-26 1.87136128240066e-26  -3.80838608859330e-26 -3.80838608859330e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.35833066132264e+00 2.87411720604051e+01  -2.78346338274765e-01   7.48087587478697e-27 7.48087587478697e-27  -1.52242455158154e-26 -1.52242455158154e-26  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.38177555110220e+00 2.94229667426032e+01  -2.71896443020254e-01   2.93444818250245e-27 2.93444818250245e-27  -5.97186216315433e-27 -5.97186216315433e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.40522044088176e+00 3.01209348775644e+01  -2.65596005984519e-01   1.12847625586966e-27 1.12847625586966e-27  -2.29654920970680e-27 -2.29654920970680e-27  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.42866533066132e+00 3.08354601300210e+01  -2.59441563895959e-01   4.25107427322201e-28 4.25107427322201e-28  -8.65131296453960e-28 -8.65131296453960e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.45211022044088e+00 3.15669352659547e+01  -2.53429733734386e-01   1.56755413989483e-28 1.56755413989483e-28  -3.19011162390750e-28 -3.19011162390750e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.47555511022044e+00 3.23157623684955e+01  -2.47557210868242e-01   5.65405406586102e-29 5.65405406586102e-29  -1.15065012037973e-28 -1.15065012037973e-28  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.49900000000000e+00 3.30823530589417e+01  -2.41820767220585e-01   1.99357210440667e-29 1.99357210440667e-29  -4.05709594425926e-29 -4.05709594425926e-29  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  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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1.59996392785571e+00 4.95285376111724e+00  2.00179982456399e-09
1.62340881763527e+00 5.07034477188526e+00  1.56434486678620e-09
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1.67029859719439e+00 5.31375423242229e+00  9.47387562347788e-10
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2.16264128256513e+00 8.69407085637596e+00  1.25904779618745e-12
2.18608617234469e+00 8.90031057631754e+00  8.49957312690076e-13
2.20953106212425e+00 9.11144269048781e+00  5.69113737871002e-13
2.23297595190381e+00 9.32758325568367e+00  3.77899798816408e-13
2.25642084168337e+00 9.54885108178762e+00  2.48803319616214e-13
2.27986573146293e+00 9.77536779707612e+00  1.62390823178026e-13
2.30331062124248e+00 1.00072579150772e+01  1.05054340090659e-13
2.32675551102204e+00 1.02446489030141e+01  6.73492175020522e-14
2.35020040080160e+00 1.04876712518725e+01  4.27792681104991e-14
2.37364529058116e+00 1.07364585481296e+01  2.69172003988815e-14
2.39709018036072e+00 1.09911475471854e+01  1.67738559365555e-14
2.42053507014028e+00 1.12518782485353e+01  1.03502380949736e-14
2.44397995991984e+00 1.15187939727259e+01  6.32247682696234e-15
2.46742484969940e+00 1.17920414401373e+01  3.82248491084527e-15
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2.51431462925852e+00 1.23581359711226e+01  1.35338554399497e-15
2.53775951903808e+00 1.26512942100867e+01  7.92187764605263e-16
2.56120440881763e+00 1.29514067141013e+01  4.58495452591654e-16
2.58464929859719e+00 1.32586384514188e+01  2.62318689236417e-16
2.60809418837675e+00 1.35731583036491e+01  1.48318246719742e-16
2.63153907815631e+00 1.38951391585917e+01  8.28536700757117e-17
2.65498396793587e+00 1.42247580052699e+01  4.57149436716586e-17
2.67842885771543e+00 1.45621960312197e+01  2.49062357905640e-17
2.70187374749499e+00 1.49076387220865e+01  1.33946809033637e-17
2.72531863727455e+00 1.52612759635841e+01  7.10883747445261e-18
2.74876352705411e+00 1.56233021458728e+01  3.72195331384796e-18
2.77220841683367e+00 1.59939162704131e+01  1.92180865648253e-18
2.79565330661323e+00 1.63733220593549e+01  9.78303432593448e-19
2.81909819639279e+00 1.67617280675206e+01  4.90811792828719e-19
2.84254308617234e+00 1.71593477970455e+01  2.42596519054168e-19
2.86598797595190e+00 1.75663998147372e+01  1.18094276356912e-19
2.88943286573146e+00 1.79831078722195e+01  5.65966444131152e-20
2.91287775551102e+00 1.84097010289253e+01  2.66937222475807e-20
2.93632264529058e+00 1.88464137780087e+01  1.23856682895189e-20
2.95976753507014e+00 1.92934861752424e+01  5.65135935297837e-21
2.98321242484970e+00 1.97511639709738e+01  2.53476032943224e-21
3.00665731462926e+00 2.02196987452110e+01  1.11710663708549e-21
3.03010220440882e+00 2.06993480459131e+01  4.83554255880863e-22
3.05354709418838e+00 2.11903755305616e+01  2.05496051033374e-22
3.07699198396794e+00 2.16930511110896e+01  8.56998271961988e-23
3.10043687374749e+00 2.22076511022489e+01  3.50574778585257e-23
3.12388176352705e+00 2.27344583734974e+01  1.40607072444860e-23
3.14732665330661e+00 2.32737625044886e+01  5.52657806883983e-24
3.17077154308617e+00 2.38258599442503e+01  2.12774809706356e-24
3.19421643286573e+00 2.43910541741393e+01  8.02021685702991e-25
3.21766132264529e+00 2.49696558746609e+01  2.95825946283468e-25
3.24110621242485e+00 2.55619830962468e+01  1.06720488680535e-25
3.26455110220441e+00 2.61683614340832e+01  3.76350627210494e-26
3.28799599198397e+00 2.67891242070870e+01  1.29669344599727e-26
3.31144088176353e+00 2.74246126411268e+01  4.36257443301283e-27
3.33488577154309e+00 2.80751760565911e+01  1.43240099494221e-27
3.35833066132264e+00 2.87411720604051e+01  4.58724688709513e-28
3.38177555110220e+00 2.94229667426032e+01  1.43201861701805e-28
3.40522044088176e+00 3.01209348775644e+01  4.35502453769768e-29
3.42866533066132e+00 3.08354601300210e+01  1.28945194385377e-29
3.45211022044088e+00 3.15669352659547e+01  3.71451980162383e-30
3.47555511022044e+00 3.23157623684955e+01  1.04027770798343e-30
3.49900000000000e+00 3.30823530589417e+01  2.82924572771915e-31
density.PCC>