openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / P_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            P_PBE13
Log.print              OFF           # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     P_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             15
max.occupied.N            3
total.electron        15.0
valence.electron       5.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  3.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.5           # 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  0.800         # 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              5
<pseudo.NandL
 0  3  0  1.4  0.0  
 1  3  1  1.5  0.0
 2  3  2  1.5 -0.2
 3  4  0  2.4 -0.4
 4  4  1  2.7  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           1.70          # 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             60          # default=50
<log.deri.R
 0  2.6 2.6
 1  2.7 2.7
 2  2.6 2.6
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              0.15          # default=1.0     
pcc.ratio.origin       5.00          # 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       40.000           # default=20.000 (Hartree)
num.of.partition     1200            # default=300
matching.point.ratio  0.70           # 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       -76.5405522971066      -76.5405522971066
 n=  2  l=  0        -6.3885819951259       -6.3885819951259
 n=  2  l=  1        -4.5604110333175       -4.5940799309752
 n=  3  l=  0        -0.5128622707366       -0.5128622707366
 n=  3  l=  1        -0.2015062090197       -0.2034709292049


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

 Eeigen =     -194.9549317261535
 Ekin   =      343.0773470623452
 EHart  =      153.5993706103801
 Exc    =      -22.9728452271716
 Eec    =     -815.6086944168742
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =     -341.9048219713204


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    0.0194676589    0.0194676589
<VPS> L=0, dif of log deris for semi local    =    4.0355657476    4.0355657476
<VPS> L=1, dif of log deris for all electrons =   20.3499179674 1950.7090498743
<VPS> L=1, dif of log deris for semi local    =  198.4830873774 338508.4352850968
<VPS> L=2, dif of log deris for all electrons =    1.5205370216    1.7070084646
<VPS> L=2, dif of log deris for semi local    =    0.9547213002    1.0393592883

<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
 2    1.00000000000000e+00   1.00000000000000e+00
 2   -1.00000000000000e+00  -1.00000000000000e+00
project.energies>

<Pseudo.Potentials
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-8.47655511022044e+00 2.08295021580533e-04  -6.47318172733355e+00   1.84172008135880e+00 1.84172008135880e+00  3.15943485854571e+00 3.15943485854571e+00  2.01258197742106e-03 1.97051743272946e-03  5.04429706260883e-04 5.22789475523955e-04  -1.12289533813504e-06 -1.12361965870921e-06  3.31235779758483e-06 3.30820942879326e-06  4.82777531552018e-07 4.63763371549248e-07  5.22007452935210e-06 5.22579975417489e-06
-8.45311022044088e+00 2.13236171431468e-04  -6.47318172733355e+00   1.84171948664074e+00 1.84171948664074e+00  3.15943487021591e+00 3.15943487021591e+00  2.06032406212054e-03 2.01726166819546e-03  5.16395731421587e-04 5.35191028947084e-04  -1.17680160002356e-06 -1.17756069268291e-06  3.47137246399347e-06 3.46702494657664e-06  5.05953985072404e-07 4.86027022012898e-07  5.47067197957918e-06 5.47667205233047e-06
-8.42966533066132e+00 2.18294534654398e-04  -6.47318172733355e+00   1.84171886336258e+00 1.84171886336258e+00  3.15943488245354e+00 3.15943488245354e+00  2.10919866820145e-03 2.06511475424834e-03  5.28645613465336e-04 5.47886770802353e-04  -1.23329571208575e-06 -1.23409124611569e-06  3.63802086570130e-06 3.63346463923296e-06  5.30243058645207e-07 5.09359472061864e-07  5.73329973286339e-06 5.73958784802528e-06
-8.40622044088176e+00 2.23472891771062e-04  -6.47318172733355e+00   1.84171821015927e+00 1.84171821015927e+00  3.15943489528151e+00 3.15943489528151e+00  2.15923266042561e-03 2.11410299413902e-03  5.41186086026754e-04 5.60883679808102e-04  -1.29250190790001e-06 -1.29333563272246e-06  3.81266947148823e-06 3.80789451657964e-06  5.55698165232751e-07 5.33812030991881e-07  6.00853532180497e-06 6.01512530728016e-06
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-8.33588577154309e+00 2.39756730514140e-04  -6.47318172733355e+00   1.84171605629100e+00 1.84171605629100e+00  3.15943493759271e+00 3.15943493759271e+00  2.31656925096612e-03 2.26815111703780e-03  5.80620802051162e-04 6.01753703838050e-04  -1.48772652546351e-06 -1.48868617938285e-06  4.38855020202328e-06 4.38305401894178e-06  6.39633019763690e-07 6.14441116918041e-07  6.91608835730921e-06 6.92367372029866e-06
-8.31244088176353e+00 2.45444211301013e-04  -6.47318172733355e+00   1.84171526831963e+00 1.84171526831963e+00  3.15943495307565e+00 3.15943495307565e+00  2.37152240870781e-03 2.32195570693586e-03  5.94394225153168e-04 6.16028439118168e-04  -1.55914705015369e-06 -1.56015277368337e-06  4.59922908298924e-06 4.59346904745103e-06  6.70339553629870e-07 6.43938276005640e-07  7.24810547157800e-06 7.25605498118304e-06
-8.28899599198397e+00 2.51266609834018e-04  -6.47318172733355e+00   1.84171444251807e+00 1.84171444251807e+00  3.15943496930380e+00 3.15943496930380e+00  2.42777914243930e-03 2.37703662673524e-03  6.08494380144748e-04 6.30641798354793e-04  -1.63399622309273e-06 -1.63505022787242e-06  4.82002191629628e-06 4.81398536167148e-06  7.02520200153560e-07 6.74851489919122e-07  7.59606156052646e-06 7.60439269814397e-06
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-8.24210621242485e+00 2.63329038071600e-04  -6.47318172733355e+00   1.84171267007313e+00 1.84171267007313e+00  3.15943500414012e+00 3.15943500414012e+00  2.54432775966147e-03 2.49114927721211e-03  6.37706072551031e-04 6.60916710552371e-04  -1.79464680473041e-06 -1.79580443671802e-06  5.29391488963550e-06 5.28728483543452e-06  7.71590296236264e-07 7.41201264877230e-07  8.34288809198470e-06 8.35203832698608e-06
-8.21866132264529e+00 2.69575698348649e-04  -6.47318172733355e+00   1.84171171953186e+00 1.84171171953186e+00  3.15943502282505e+00 3.15943502282505e+00  2.60468370504792e-03 2.55024373078537e-03  6.52833667364027e-04 6.76594905350552e-04  -1.88080149260613e-06 -1.88201469843331e-06  5.54805714556147e-06 5.54110880573335e-06  8.08631634592974e-07 7.76783732588292e-07  8.74340084594447e-06 8.75299035155542e-06
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-7.93732264529058e+00 3.57161447224066e-04  -6.47318172733354e+00   1.84169604489696e+00 1.84169604489696e+00  3.15943533108658e+00 3.15943533108658e+00  3.45094480086553e-03 3.37881719739824e-03  8.64940939161986e-04 8.96422256158208e-04  -3.30149467733202e-06 -3.30362429724396e-06  9.73886998915187e-06 9.72667311029093e-06  1.41944431690265e-06 1.36353959740520e-06  1.53478673313753e-05 1.53647004211549e-05
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2.84732665330661e+00 1.72416273271441e+01  -2.89995828395819e-01   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
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2.94110621242485e+00 1.89367828344577e+01  -2.64036401731193e-01   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
2.96455110220441e+00 1.93859989557536e+01  -2.57918099113121e-01   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
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3.01144088176353e+00 2.03166527396850e+01  -2.46103532128504e-01   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
3.03488577154309e+00 2.07986019715698e+01  -2.40400773435442e-01   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
3.05833066132265e+00 2.12919839460964e+01  -2.34830160170050e-01   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
3.08177555110220e+00 2.17970698694327e+01  -2.29388630232717e-01   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
3.10522044088176e+00 2.23141373812672e+01  -2.24073192479406e-01   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
3.12866533066132e+00 2.28434707074242e+01  -2.18880925077467e-01   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
3.15211022044088e+00 2.33853608160996e+01  -2.13808973899529e-01   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
3.17555511022044e+00 2.39401055778021e+01  -2.08854550954628e-01   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  -2.04014932855678e-01   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
-8.50000000000000e+00 2.03468369010644e-04  7.23713588405745e-02
-8.47655511022044e+00 2.08295021580533e-04  7.23713588405745e-02
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1.95642084168337e+00 7.07396286796461e+00  8.38706778298732e-11
1.97986573146293e+00 7.24177057793930e+00  6.45047758590861e-11
2.00331062124248e+00 7.41355900255055e+00  4.93495440795201e-11
2.02675551102204e+00 7.58942257183986e+00  3.75506045806738e-11
2.05020040080160e+00 7.76945795590699e+00  2.84137025941229e-11
2.07364529058116e+00 7.95376411804841e+00  2.13772547271758e-11
2.09709018036072e+00 8.14244236915614e+00  1.59891969152019e-11
2.12053507014028e+00 8.33559642340722e+00  1.18874988847068e-11
2.14397995991984e+00 8.53333245527414e+00  8.78380707586823e-12
2.16742484969940e+00 8.73575915788762e+00  6.44975884893633e-12
2.19086973947896e+00 8.94298780278399e+00  4.70557616427486e-12
2.21431462925852e+00 9.15513230106980e+00  3.41060243489204e-12
2.23775951903808e+00 9.37230926603737e+00  2.45549180010179e-12
2.26120440881764e+00 9.59463807726577e+00  1.75579862889724e-12
2.28464929859719e+00 9.82224094624226e+00  1.24674846204391e-12
2.30809418837675e+00 1.00552429835406e+01  8.79000538221176e-13
2.33153907815631e+00 1.02937722675928e+01  6.15237519577335e-13
2.35498396793587e+00 1.05379599150921e+01  4.27440673656053e-13
2.37842885771543e+00 1.07879401530666e+01  2.94728979391515e-13
2.40187374749499e+00 1.10438503926620e+01  2.01658645361253e-13
2.42531863727455e+00 1.13058313046751e+01  1.36895513265039e-13
2.44876352705411e+00 1.15740268968783e+01  9.21869569782281e-14
2.47220841683367e+00 1.18485845931798e+01  6.15722776826707e-14
2.49565330661323e+00 1.21296553146600e+01  4.07813811284518e-14
2.51909819639279e+00 1.24173935625314e+01  2.67807605072138e-14
2.54254308617235e+00 1.27119575030660e+01  1.74336846346627e-14
2.56598797595190e+00 1.30135090545373e+01  1.12481073324018e-14
2.58943286573146e+00 1.33222139762250e+01  7.19134150527485e-15
2.61287775551102e+00 1.36382419595309e+01  4.55506077395787e-15
2.63632264529058e+00 1.39617667212558e+01  2.85787538048337e-15
2.65976753507014e+00 1.42929660990904e+01  1.77568423507393e-15
2.68321242484970e+00 1.46320221493697e+01  1.09236382611357e-15
2.70665731462926e+00 1.49791212471476e+01  6.65197881484514e-16
2.73010220440882e+00 1.53344541886449e+01  4.00881873084803e-16
2.75354709418838e+00 1.56982162961281e+01  2.39035086715808e-16
2.77699198396794e+00 1.60706075252750e+01  1.40987804607353e-16
2.80043687374750e+00 1.64518325750884e+01  8.22371409918429e-17
2.82388176352705e+00 1.68421010004169e+01  4.74252343662745e-17
2.84732665330661e+00 1.72416273271441e+01  2.70328887044569e-17
2.87077154308617e+00 1.76506311701114e+01  1.52265825089654e-17
2.89421643286573e+00 1.80693373538373e+01  8.47278921480802e-18
2.91766132264529e+00 1.84979760361011e+01  4.65518108812172e-18
2.94110621242485e+00 1.89367828344577e+01  2.52506538598247e-18
2.96455110220441e+00 1.93859989557536e+01  1.35179655336457e-18
2.98799599198397e+00 1.98458713287157e+01  7.14030174742138e-19
3.01144088176353e+00 2.03166527396850e+01  3.72004646081645e-19
3.03488577154309e+00 2.07986019715698e+01  1.91100830676517e-19
3.05833066132265e+00 2.12919839460964e+01  9.67631788679823e-20
3.08177555110220e+00 2.17970698694327e+01  4.82764818663246e-20
3.10522044088176e+00 2.23141373812672e+01  2.37232599183788e-20
3.12866533066132e+00 2.28434707074242e+01  1.14774739838689e-20
3.15211022044088e+00 2.33853608160996e+01  5.46440369748894e-21
3.17555511022044e+00 2.39401055778021e+01  2.55857122040527e-21
3.19900000000000e+00 2.45080099290896e+01  1.17711898542526e-21
density.PCC>