openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / I_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           I_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    I_CA13        # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             53
max.occupied.N           5
total.electron        53.0
valence.electron       7.0 
<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   2.0  5.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.5           # 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  0.600         # 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              5
<pseudo.NandL
 0  4  3  2.20  0.9  
 1  5  0  2.00  0.0  
 2  5  1  1.80  0.0
 3  5  2  2.20  0.7
 4  6  0  2.40 -0.5  
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           1.40          # default=smallest_cutoff_vps
local.origin.ratio     2.20          # 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  3.0 3.0 
 1  3.0 3.0 
 2  3.0 3.0 
 3  3.0 3.0 
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              0.3           # 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      7.0           # default=5.0 (Bohr)
height.of.wall     30000.0           # 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     3000            # 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     -1208.8274666030848    -1208.8274666030848
 n=  2  l=  0      -186.5888292072765     -186.5888292072765
 n=  2  l=  1      -164.1463785691895     -175.0828257571002
 n=  3  l=  0       -37.6123971455696      -37.6123971455696
 n=  3  l=  1       -30.8066959578355      -32.8628606849329
 n=  3  l=  2       -21.9895528923055      -22.4216618847226
 n=  4  l=  0        -6.5863811816219       -6.5863811816219
 n=  4  l=  1        -4.5263206495411       -4.9302743595581
 n=  4  l=  2        -1.8031381269327       -1.8660377765267
 n=  5  l=  0        -0.6415854449946       -0.6415854449946
 n=  5  l=  1        -0.2501212572607       -0.2876318558267


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

 Eeigen =    -4359.3257232847236
 Ekin   =     7580.4257345404567
 EHart  =     2824.9608810721547
 Exc    =     -176.3174234733614
 Eec    =   -17355.8054770088092
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -7126.7362848695593


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.5464811339    0.5464811339
<VPS> L=0, dif of log deris for semi local    =   10.3906421965   10.3906421965
<VPS> L=1, dif of log deris for all electrons =  277.3730072136    2.9611842974
<VPS> L=1, dif of log deris for semi local    =   19.0382864004    1.4622972698
<VPS> L=2, dif of log deris for all electrons =    9.4314198277 135191.7835807451
<VPS> L=2, dif of log deris for semi local    =    2.7212732151  209.7589416522
<VPS> L=3, dif of log deris for all electrons =    0.2557564316    0.1823065770
<VPS> L=3, dif of log deris for semi local    =    0.1094282558    0.0460612253

<project.energies
14
 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
 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
-9.50000000000000e+00 7.48518298877006e-05  -1.09945287416829e+01   2.34925812691409e-01 2.34925812691409e-01  3.01928234479398e+00 3.01928234479398e+00  3.20417963041890e-04 3.38916861785891e-04  8.16232148048671e-04 9.05179453862109e-04  1.37851577303574e-03 1.51607161631887e-03  1.94234300556139e-03 2.12725974755058e-03  2.19606524316358e-08 2.25515705116962e-08  9.70250177022956e-08 9.89739816514747e-08  2.07641918113088e-07 2.08139921439009e-07  3.46798070355833e-07 3.48138358132476e-07  -9.45794186008860e-12 -9.60603666359187e-12  1.82531482286557e-11 1.85775976114023e-11  7.71102646445462e-12 7.69107398270133e-12  1.72650577092238e-11 1.78628073898339e-11
-9.47455110220441e+00 7.67811721468014e-05  -1.09945287416829e+01   2.34925750556154e-01 2.34925750556154e-01  3.01928234647298e+00 3.01928234647298e+00  3.28676891597468e-04 3.47652608459401e-04  8.37270927935692e-04 9.28510893797225e-04  1.41404768634547e-03 1.55514909836760e-03  1.99240783953742e-03 2.18209090046114e-03  2.31073355092060e-08 2.37291085818729e-08  1.02091212627704e-07 1.04141942406074e-07  2.18484012831104e-07 2.19008019575632e-07  3.64906251794103e-07 3.66316523165303e-07  -1.02083038291982e-11 -1.03681479868238e-11  1.97012929147370e-11 2.00514830432980e-11  8.32279391737983e-12 8.30125847139939e-12  1.86348105461958e-11 1.92799837184705e-11
-9.44910220440882e+00 7.87602441394082e-05  -1.09945287416829e+01   2.34925685176220e-01 2.34925685176220e-01  3.01928234823974e+00 3.01928234823974e+00  3.37148698045186e-04 3.56613523245205e-04  8.58851992586115e-04 9.52443712925868e-04  1.45049545196797e-03 1.59523382149193e-03  2.04376311891217e-03 2.23833535296507e-03  2.43138930408686e-08 2.49681322102966e-08  1.07421940676057e-07 1.09579750021761e-07  2.29892231280630e-07 2.30443599221525e-07  3.83959958199394e-07 3.85443867383179e-07  -1.10181970461308e-11 -1.11907227129437e-11  2.12643286317099e-11 2.16423016920933e-11  8.98309698557944e-12 8.95985298820079e-12  2.01132350628224e-11 2.08095941504275e-11
-9.42365330661323e+00 8.07903276735478e-05  -1.09945287416829e+01   2.34925616382161e-01 2.34925616382161e-01  3.01928235009885e+00 3.01928235009885e+00  3.45838869415959e-04 3.65805409960742e-04  8.80989319652746e-04 9.76993412088807e-04  1.48788267644088e-03 1.63635174781979e-03  2.09644210554191e-03 2.29602953354592e-03  2.55834513919615e-08 2.62718518866695e-08  1.13031014535910e-07 1.15301494645778e-07  2.41896133808223e-07 2.42476291620106e-07  4.04008560485113e-07 4.05569952505814e-07  -1.18923445240292e-11 -1.20785578092068e-11  2.29513704555816e-11 2.33593306541069e-11  9.69578632492275e-12 9.67069822530191e-12  2.17089529122578e-11 2.24605588371607e-11
-9.39820440881764e+00 8.28727375964719e-05  -1.09945287416829e+01   2.34925543995822e-01 2.34925543995822e-01  3.01928235205513e+00 3.01928235205513e+00  3.54753034171582e-04 3.75234222019666e-04  9.03697247069165e-04 1.00217589166852e-03  1.52623357477179e-03 1.67852950866559e-03  2.15047891862337e-03 2.35521080964914e-03  2.69193001720685e-08 2.76436457375221e-08  1.18932968130116e-07 1.21322002147272e-07  2.54526824264145e-07 2.55137275220406e-07  4.25104007483967e-07 4.26746928135239e-07  -1.28358439843412e-11 -1.30368308184490e-11  2.47722566224630e-11 2.52125830399188e-11  1.04650180896312e-11 1.04379395827664e-11  2.34312697612151e-11 2.42425056255565e-11
-9.37275551102204e+00 8.50088226462580e-05  -1.09945287416829e+01   2.34925467829610e-01 2.34925467829610e-01  3.01928235411365e+00 3.01928235411365e+00  3.63896965850176e-04 3.84906066287759e-04  9.26990482336121e-04 1.02800746188756e-03  1.56557298612183e-03 1.72179442177881e-03  2.20590855679211e-03 2.41591751188425e-03  2.83249007588730e-08 2.90870682794282e-08  1.25143094275332e-07 1.27656872533266e-07  2.67817030596938e-07 2.68459356464940e-07  4.47300960554905e-07 4.49029666882969e-07  -1.38541975849405e-11 -1.40711300526983e-11  2.67376059017075e-11 2.72128663673158e-11  1.12952781695104e-11 1.12660513430426e-11  2.52902295573467e-11 2.61658262041546e-11
-9.34730661322645e+00 8.71999663253623e-05  -1.09945287416829e+01   2.34925387686096e-01 2.34925387686096e-01  3.01928235627974e+00 3.01928235627974e+00  3.73276586805596e-04 3.94827207038235e-04  9.50884112047313e-04 1.05450485337240e-03  1.60592638989354e-03 1.76617450903719e-03  2.26276692079046e-03 2.47818895885091e-03  2.98038952670889e-08 3.06058596292715e-08  1.31677484307911e-07 1.34322520370539e-07  2.81801189656275e-07 2.82477054795948e-07  4.70656935218610e-07 4.72475906552883e-07  -1.49533440067808e-11 -1.51874871822490e-11  2.88588795208469e-11 2.93718455869419e-11  1.21914083500853e-11 1.21598627634087e-11  2.72966731020220e-11 2.82417367038277e-11
-9.32185771543086e+00 8.94475877966888e-05  -1.09945287416829e+01   2.34925303357707e-01 2.34925303357707e-01  3.01928235855902e+00 3.01928235855902e+00  3.82897972043234e-04 4.05004070008995e-04  9.75393611660690e-04 1.08168522798953e-03  1.64731992223336e-03 1.81169851459602e-03  2.32109083671977e-03 2.54206548260475e-03  3.13601159857060e-08 3.22039551954295e-08  1.38553069778889e-07 1.41336217318135e-07  2.96515536423820e-07 2.97226692100262e-07  4.95232450188528e-07 4.97146399748229e-07  -1.61396930861980e-11 -1.63924124102456e-11  3.11484480034458e-11 3.17021111081941e-11  1.31586345481932e-11 1.31245862385053e-11  2.94623012700736e-11 3.04823431063173e-11
-9.29640881763527e+00 9.17531428027547e-05  -1.09945287416829e+01   2.34925214625842e-01 2.34925214625842e-01  3.01928236095740e+00 3.01928236095740e+00  3.92767353154686e-04 4.15443246564454e-04  1.00053485552162e-03 1.10956618996090e-03  1.68978039295958e-03 1.85839592350515e-03  2.38091807989204e-03 2.60758845477979e-03  3.29975953080063e-08 3.38854958749864e-08  1.45787666326080e-07 1.48716136880741e-07  3.11998197903310e-07 3.12746486824576e-07  5.21091184183624e-07 5.23105071290414e-07  -1.74201631948252e-11 -1.76929324379020e-11  3.36196633096530e-11 3.42172522220711e-11  1.42025972876964e-11 1.41658476971913e-11  3.17997432451922e-11 3.29007118420715e-11
-9.27095991983968e+00 9.41181246085469e-05  -1.09945287416829e+01   2.34925121260596e-01 2.34925121260596e-01  3.01928236348110e+00 3.01928236348110e+00  4.02891122353829e-04 4.26151497964648e-04  1.02632412714439e-03 1.13816579726582e-03  1.73333530292653e-03 1.90629698080591e-03  2.44228739929614e-03 2.67480031338405e-03  3.47205761800770e-08 3.56548387833958e-08  1.53400019836968e-07 1.56481401498858e-07  3.28289291913129e-07 3.29076653004962e-07  5.48300140929144e-07 5.50419183857455e-07  -1.88022215851072e-11 -1.90966314417552e-11  3.62869367001432e-11 3.69319363491452e-11  1.53293845930364e-11 1.52897194109855e-11  3.43226301688890e-11 3.55109459890750e-11
-9.24551102204409e+00 9.65440649686826e-05  -1.09945287416829e+01   2.34925023020077e-01 2.34925023020077e-01  3.01928236613665e+00 3.01928236613665e+00  4.13275836616946e-04 4.37135759744377e-04  1.05277812975875e-03 1.16750257333682e-03  1.77801286183635e-03 1.95543271112029e-03  2.50523854269493e-03 2.74374459028583e-03  3.65335230948979e-08 3.75165685443972e-08  1.61409855022019e-07 1.64652132097813e-07  3.45431031037388e-07 3.46259504467263e-07  5.76929822772962e-07 5.79159512271317e-07  -2.02939279366945e-11 -2.06116953019203e-11  3.91658227775302e-11 3.98619945748097e-11  1.65455674924552e-11 1.65027554054219e-11  3.70456746325278e-11 3.83282675170499e-11
-9.22006212424850e+00 9.90325351194979e-05  -1.09945287416829e+01   2.34924919649750e-01 2.34924919649750e-01  3.01928236893094e+00 3.01928236893094e+00  4.23928221929549e-04 4.48403146205216e-04  1.07991399712826e-03 1.19759551905687e-03  1.82384200650990e-03 2.00583493874501e-03  2.56981228236911e-03 2.81446593940854e-03  3.84411336604886e-08 3.94755091694397e-08  1.69837926524252e-07 1.73249500223989e-07  3.63467832004828e-07 3.64339564468331e-07  6.07054413367362e-07 6.09400526885713e-07  -2.19039813576648e-11 -2.22469593392685e-11  4.22731101953466e-11 4.30245139706091e-11  1.78582383379239e-11 1.78120296808250e-11  3.99847564759906e-11 4.13691060566365e-11
-9.19461322645291e+00 1.01585146796708e-04  -1.09945287416829e+01   2.34924810881700e-01 2.34924810881700e-01  3.01928237187121e+00 3.01928237187121e+00  4.34855177642676e-04 4.59960955023324e-04  1.10774930464753e-03 1.22846412506597e-03  1.87085241962857e-03 2.05753630826347e-03  2.63605044152463e-03 2.88701016565216e-03  4.04483507720893e-08 4.15367365573924e-08  1.78706072697524e-07 1.82295782903361e-07  3.82446430778990e-07 3.83363681062223e-07  6.38751969889612e-07 6.41220586549561e-07  -2.36417711146665e-11 -2.40119598399159e-11  4.56269195635745e-11 4.64379372400388e-11  1.92750521652495e-11 1.92251774653956e-11  4.31570153933240e-11 4.46511947112274e-11
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3.07175551102204e+00 2.15797529361388e+01  -3.24378134517177e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.87800519973891e-15 -1.37452560464580e-15  7.26870650036886e-15 2.28321943125518e-15  -1.10169879997148e-14 -3.33867775179940e-15  1.58103617357142e-14 4.61776952716953e-15  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.09720440881763e+00 2.21359815459552e+01  -3.16227224265526e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.48315589812976e-15 -8.55505200877045e-16  4.65428241680514e-15 1.42107654530872e-15  -7.05437391247083e-15 -2.07799415980008e-15  1.01236566040111e-14 2.87410131124564e-15  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.12265330661323e+00 2.27065472182622e+01  -3.08281128487504e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.57408452409498e-15 -5.26741974988578e-16  2.95037211586354e-15 8.74969158730962e-16  -4.47180171175637e-15 -1.27943903317653e-15  6.41743483841256e-15 1.76960911265926e-15  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.14810220440882e+00 2.32918194978068e+01  -3.00534700644911e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -9.87617476345173e-16 -3.20756819740054e-16  1.85113252688650e-15 5.32807974272068e-16  -2.80571306748077e-15 -7.79107826181075e-16  4.02644883157161e-15 1.07759437737206e-15  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.17355110220441e+00 2.38921774545313e+01  -2.92982923521025e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -6.13230202350941e-16 -1.93144225509407e-16  1.14940288214178e-15 3.20831162982928e-16  -1.74211983109945e-15 -4.69141007545069e-16  2.50009754612968e-15 6.48875155296770e-16  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  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.19900000000000e+00 2.45080099290896e+01  -2.85620905973056e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -3.76832533776195e-16 -1.15006194470548e-16  7.06312896272691e-16 1.91036366821141e-16  -1.07053994926470e-15 -2.79346285271459e-16  1.53632043629161e-15 3.86367555266660e-16  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  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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-9.47455110220441e+00 7.67811721468014e-05  2.80977245424055e-01
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2.76636873747495e+00 1.59007891087362e+01  5.35294974557062e-17
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2.84271543086172e+00 1.71623053743656e+01  7.35548977642333e-18
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2.91906212424850e+00 1.85239061878475e+01  8.78548472059352e-19
2.94451102204409e+00 1.90013688639832e+01  4.18616419963601e-19
2.96995991983968e+00 1.94911383724246e+01  1.96062171781842e-19
2.99540881763527e+00 1.99935319277501e+01  9.02207358748578e-20
3.02085771543086e+00 2.05088749208975e+01  4.07718527393781e-20
3.04630661322645e+00 2.10375011299142e+01  1.80866675254456e-20
3.07175551102204e+00 2.15797529361388e+01  7.87208853610966e-21
3.09720440881763e+00 2.21359815459552e+01  3.35996654539436e-21
3.12265330661323e+00 2.27065472182622e+01  1.40559314452673e-21
3.14810220440882e+00 2.32918194978068e+01  5.75974607689620e-22
3.17355110220441e+00 2.38921774545313e+01  2.31018416009995e-22
3.19900000000000e+00 2.45080099290896e+01  9.06003697210942e-23
density.PCC>