openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Rb_CA13.vps

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

#
# File Name
#

System.CurrentDir    ./             # default=./
System.Name            Rb_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Rb_CA13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             37
max.occupied.N           5
total.electron        37.0
valence.electron       9.0 
<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   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              3.6           # 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              7
<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  2.70  0.0  
 5  5  1  3.10  0.0  
 6  6  0  3.10  0.1  
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  3.2 3.2
 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              0.12          # 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     11.0           # 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     3200            # default=300
matching.point.ratio  0.67           # default=0.67
PAO.potential.charge  0.2            # 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      -551.0718866461575     -551.0718866461575
 n=  2  l=  0       -73.5762264947289      -73.5762264947289
 n=  2  l=  1       -64.5453478601542      -66.7713334420920
 n=  3  l=  0       -10.8881263635400      -10.8881263635400
 n=  3  l=  1        -8.1185494781355       -8.4535886606003
 n=  3  l=  2        -3.7878723659695       -3.8446939226001
 n=  4  l=  0        -1.1697894827395       -1.1697894827395
 n=  4  l=  1        -0.5750496534388       -0.6078709141408
 n=  5  l=  0        -0.0867298664404       -0.0867298664404


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

 Eeigen =    -1758.8768393093053
 Ekin   =     3069.2931909738040
 EHart  =     1253.1718616322389
 Exc    =      -97.3530243387713
 Eec    =    -7205.5038913724939
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -2980.3918631052220


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =  315.8285375340  315.8285375340
<VPS> L=0, dif of log deris for semi local    = 3292.1164465134 3292.1164465134
<VPS> L=1, dif of log deris for all electrons =   71.7249491605    4.7514481288
<VPS> L=1, dif of log deris for semi local    = 3216.1714172487 1843.4838391042
<VPS> L=2, dif of log deris for all electrons =   32.1013463266    0.3360204905
<VPS> L=2, dif of log deris for semi local    =  123.8629706307    3.9427231688
<VPS> L=3, dif of log deris for all electrons =  459.5335791657  555.9054288961
<VPS> L=3, dif of log deris for semi local    =   17.4787074184   18.9829743154

<project.energies
13
 0   -1.00000000000000e+00  -1.00000000000000e+00
 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  -9.47321427263759e+00   -1.00806637570135e+01 -1.00806637570135e+01  -6.72422436504449e+01 -6.72422436504449e+01  5.23544783444860e+00 5.23544783444860e+00  4.38550491678401e-05 -6.44757274503141e-04  -9.05680005752981e-04 -1.04931202158692e-03  -7.47716391728800e-07 -7.29460615310846e-07  1.35708496553966e-06 1.30849150438353e-06  -2.17706729502538e-06 -2.09313854208217e-06  4.18577388633726e-06 3.89292190555016e-06  -3.53102141242717e-11 -3.53245435406815e-11  1.05399904848278e-10 1.05425272964128e-10  -2.08497313601629e-10 -2.08506576936820e-10  3.49592491066334e-10 3.49441012944067e-10
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-8.89900601202405e+00 1.36524562834272e-04  -9.47321427263759e+00   -1.00806630824467e+01 -1.00806630824467e+01  -6.72422330405435e+01 -6.72422330405435e+01  5.23544784367820e+00 5.23544784367820e+00  4.73058599775864e-05 -6.95491955117177e-04  -9.76946159841787e-04 -1.13188029058136e-03  -8.70018719874070e-07 -8.48776886282285e-07  1.57906037299568e-06 1.52251858626388e-06  -2.53316541055585e-06 -2.43550861604555e-06  4.87043172485648e-06 4.52967858927425e-06  -4.43187901500503e-11 -4.43367753821664e-11  1.32290227626755e-10 1.32322067824442e-10  -2.61690531016091e-10 -2.61702157674594e-10  4.38782845751698e-10 4.38592721526182e-10
-8.87375751503006e+00 1.40015487702099e-04  -9.47321427263759e+00   -1.00806628339171e+01 -1.00806628339171e+01  -6.72422291313783e+01 -6.72422291313783e+01  5.23544784708277e+00 5.23544784708277e+00  4.85154470219265e-05 -7.13275649422939e-04  -1.00192661547357e-03 -1.16082240200505e-03  -9.15080208499675e-07 -8.92738181782428e-07  1.66084575230236e-06 1.60137545728575e-06  -2.66436741968575e-06 -2.56165261854329e-06  5.12268940330185e-06 4.76428740224338e-06  -4.78061472061427e-11 -4.78255476602232e-11  1.42699881338381e-10 1.42734226977559e-10  -2.82282436047321e-10 -2.82294977584275e-10  4.73309791137534e-10 4.73104706416553e-10
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-8.82326052104208e+00 1.47267408097924e-04  -9.47321427263759e+00   -1.00806622975889e+01 -1.00806622975889e+01  -6.72422206951251e+01 -6.72422206951251e+01  5.23544785443336e+00 5.23544785443336e+00  5.10281940499675e-05 -7.50218851049711e-04  -1.05382010600595e-03 -1.22094569208838e-03  -1.01232577056760e-06 -9.87609457033716e-07  1.83734380910555e-06 1.77155360673593e-06  -2.94750971048774e-06 -2.83387940895878e-06  5.66707753715618e-06 5.27058816055818e-06  -5.56256938094130e-11 -5.56482675531503e-11  1.66040987797648e-10 1.66080951277532e-10  -3.28454754619456e-10 -3.28469347547894e-10  5.50728034794203e-10 5.50489404815419e-10
-8.79801202404810e+00 1.51033026873598e-04  -9.47321427263759e+00   -1.00806620084226e+01 -1.00806620084226e+01  -6.72422161465217e+01 -6.72422161465217e+01  5.23544785839957e+00 5.23544785839957e+00  5.23329556060740e-05 -7.69401910533357e-04  -1.08076622408646e-03 -1.25216520058307e-03  -1.06475786763010e-06 -1.03876140481659e-06  1.93250664274235e-06 1.86330892245992e-06  -3.10017214310598e-06 -2.98065650797523e-06  5.96059644780407e-06 5.54357141976388e-06  -6.00027685130819e-11 -6.00271185395822e-11  1.79106421358341e-10 1.79149529484532e-10  -3.54300202928586e-10 -3.54315944145291e-10  5.94063723269047e-10 5.93806315974039e-10
-8.77276352705411e+00 1.54894932295089e-04  -9.47321427263759e+00   -1.00806617042837e+01 -1.00806617042837e+01  -6.72422113623213e+01 -6.72422113623213e+01  5.23544786257158e+00 5.23544786257158e+00  5.36710777669708e-05 -7.89075480367864e-04  -1.10840135288955e-03 -1.28418299007517e-03  -1.11990561688578e-06 -1.09256270113228e-06  2.03259831142643e-06 1.95981658528631e-06  -3.26074152757689e-06 -3.13503573566712e-06  6.26931778798788e-06 5.83069349121228e-06  -6.47242664749537e-11 -6.47505325563528e-11  1.93199947764890e-10 1.93246447983307e-10  -3.82179377887802e-10 -3.82196357749268e-10  6.40809410407613e-10 6.40531748246912e-10
-8.74751503006012e+00 1.58855586406142e-04  -9.47321427263759e+00   -1.00806613843966e+01 -1.00806613843966e+01  -6.72422063303220e+01 -6.72422063303220e+01  5.23544786696101e+00 5.23544786696101e+00  5.50434133983657e-05 -8.09252102926388e-04  -1.13674311038607e-03 -1.31701947256507e-03  -1.17790967199296e-06 -1.14915056552810e-06  2.13787409773078e-06 2.06132273682638e-06  -3.42962739413803e-06 -3.29741083435508e-06  6.59402894766335e-06 6.13268667619410e-06  -6.98172896721482e-11 -6.98456225789711e-11  2.08402465586229e-10 2.08452624813817e-10  -4.12252309377112e-10 -4.12270625349801e-10  6.91233422178449e-10 6.90933911337167e-10
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3.54850300601202e+00 3.47612411493295e+01  -2.58909052231785e-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  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
3.57375150300601e+00 3.56500839966934e+01  -2.52453823132605e-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  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
3.59900000000000e+00 3.65616545022534e+01  -2.46159538511840e-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  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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2.26082965931864e+00 9.59104316509109e+00  4.60762080662028e-11
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2.41232064128257e+00 1.11598290784250e+01  1.16595707105721e-11
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2.94253907815631e+00 1.89639361505277e+01  8.14013793370423e-15
2.96778757515030e+00 1.94488428583421e+01  5.17222500190353e-15
2.99303607214429e+00 1.99461486015369e+01  3.25063963737992e-15
3.01828456913828e+00 2.04561704227019e+01  2.02031344686819e-15
3.04353306613227e+00 2.09792334711865e+01  1.24146818186331e-15
3.06878156312625e+00 2.15156712103896e+01  7.54090134753504e-16
3.09403006012024e+00 2.20658256303494e+01  4.52669332633788e-16
3.11927855711423e+00 2.26300474657683e+01  2.68474880248416e-16
3.14452705410822e+00 2.32086964196145e+01  1.57282660940107e-16
3.16977555110221e+00 2.38021413924392e+01  9.09908280876522e-17
3.19502404809619e+00 2.44107607175586e+01  5.19677615179395e-17
3.22027254509018e+00 2.50349424022489e+01  2.92930834746928e-17
3.24552104208417e+00 2.56750843751093e+01  1.62914931604133e-17
3.27076953907816e+00 2.63315947397492e+01  8.93688943600116e-18
3.29601803607214e+00 2.70048920349628e+01  4.83394211629996e-18
3.32126653306613e+00 2.76954055015562e+01  2.57727531829727e-18
3.34651503006012e+00 2.84035753559970e+01  1.35398567500251e-18
3.37176352705411e+00 2.91298530710615e+01  7.00657182709796e-19
3.39701202404810e+00 2.98747016636577e+01  3.57005110031806e-19
3.42226052104209e+00 3.06385959900082e+01  1.79041755877177e-19
3.44750901803607e+00 3.14220230483806e+01  8.83432449203047e-20
3.47275751503006e+00 3.22254822895590e+01  4.28700026485617e-20
3.49800601202405e+00 3.30494859352540e+01  2.04508741373816e-20
3.52325450901804e+00 3.38945593046544e+01  9.58695950332190e-21
3.54850300601202e+00 3.47612411493295e+01  4.41442710372297e-21
3.57375150300601e+00 3.56500839966934e+01  1.99571251388722e-21
3.59900000000000e+00 3.65616545022534e+01  8.85442170949012e-22
density.PCC>