openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Ni_PBE13H.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ni_PBE13H
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Ni_PBE13H      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             28
max.occupied.N           4
total.electron        28.0
valence.electron      18.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  8.0
 4   2.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.0           # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax              3.0           # 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  0.800         # 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  3  0  1.10  0.0
 1  3  1  1.20  0.0
 2  3  2  1.60  0.0
 3  4  0  1.80 -0.2
 4  4  1  2.10  0.0
 5  4  2  2.30  0.4
 6  4  3  1.70  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           1.30          # default=smallest_cutoff_vps
local.origin.ratio     2.30          # 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  2.9 2.9
 1  2.9 2.9
 2  2.9 2.9
 3  2.9 2.9
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      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                3            # default=2
num.pao                15            # default=7 
radial.cutoff.pao      6.0           # 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      -301.4423592859517     -301.4423592859517
 n=  2  l=  0       -36.0278970750476      -36.0278970750476
 n=  2  l=  1       -30.7872074826743      -31.4287496146210
 n=  3  l=  0        -4.0742943732277       -4.0742943732277
 n=  3  l=  1        -2.5925720012246       -2.6735783033920
 n=  3  l=  2        -0.3212041331714       -0.3299645421265
 n=  4  l=  0        -0.2073074087400       -0.2073074087400


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

 Eeigen =     -888.5547131928615
 Ekin   =     1546.1900399584511
 EHart  =      651.2129413600547
 Exc    =      -63.3349221748534
 Eec    =    -3655.1334683816453
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1521.0654092379930


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.1438066220    1.1438066220
<VPS> L=0, dif of log deris for semi local    =  767.8230556996  767.8230556996
<VPS> L=1, dif of log deris for all electrons =    2.0209965106 6916.1156089139
<VPS> L=1, dif of log deris for semi local    =   93.1978776771 6535.5989717279
<VPS> L=2, dif of log deris for all electrons =   51.5877773410   19.7492061950
<VPS> L=2, dif of log deris for semi local    = 1631.1649241662 1127.0636286270
<VPS> L=3, dif of log deris for all electrons =    0.1162560394    0.1213138650
<VPS> L=3, dif of log deris for semi local    =    0.0180995642    0.0184176817

<project.energies
10
 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
 3    1.00000000000000e+00   1.00000000000000e+00
 3    1.00000000000000e+00   1.00000000000000e+00
project.energies>

<Pseudo.Potentials
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-7.97795791583166e+00 3.42939018295156e-04  -3.18632942945748e+01   5.38638295963336e+01 5.38638295963336e+01  1.39432400338712e+01 1.39432400338712e+01  8.95878710380755e-03 9.68613876090670e-03  -2.98906717388713e-03 -1.39779975946993e-03  1.10058781791425e-05 1.11410612118918e-05  -3.49566914159770e-05 -3.59191613120084e-05  3.19661333882343e-09 3.00826755861116e-09  4.24667774245572e-09 4.11633094564246e-09  7.40035234141175e-09 7.40454675162015e-09  1.07527361398563e-08 1.07533213539115e-08
-7.95591583166333e+00 3.50582033547483e-04  -3.18632942945748e+01   5.38638043734426e+01 5.38638043734426e+01  1.39432404286203e+01 1.39432404286203e+01  9.15844981725121e-03 9.90201179571870e-03  -3.05568180524925e-03 -1.42895025873611e-03  1.15019161359422e-05 1.16431918989386e-05  -3.65321951042068e-05 -3.75380436700004e-05  3.41513890539733e-09 3.21391750840798e-09  4.53698738188082e-09 4.39772987104636e-09  7.90625221684559e-09 7.91073336366991e-09  1.14878103628078e-08 1.14884355831339e-08
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-7.80162124248497e+00 4.09071237412683e-04  -3.18632942945748e+01   5.38635929202755e+01 5.38635929202755e+01  1.39432437901736e+01 1.39432437901736e+01  1.06863954745217e-02 1.15540090694753e-02  -3.56545442209933e-03 -1.66732914046019e-03  1.56598876117371e-05 1.58522348460926e-05  -4.97386294308031e-05 -5.11080934821260e-05  5.42545580714481e-09 5.10578570673342e-09  7.20767891126863e-09 6.98644765693207e-09  1.25602575379593e-08 1.25673765072566e-08  1.82500963463184e-08 1.82510896039822e-08
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2.99900000000000e+00 2.00654614256862e+01  -8.97063845977384e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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1.41196993987976e+00 4.10403214270021e+00  1.05670856542218e-08
1.43401202404810e+00 4.19549790946724e+00  9.16321519533232e-09
1.45605410821643e+00 4.28900215600231e+00  7.92540978103853e-09
1.47809619238477e+00 4.38459031350784e+00  6.83662479670252e-09
1.50013827655311e+00 4.48230882570264e+00  5.88135472136169e-09
1.52218036072144e+00 4.58220517138763e+00  5.04546463588873e-09
1.54422244488978e+00 4.68432788751457e+00  4.31605926808104e-09
1.56626452905812e+00 4.78872659276882e+00  3.68137995133523e-09
1.58830661322645e+00 4.89545201167772e+00  3.13072273741023e-09
1.61034869739479e+00 5.00455599925631e+00  2.65436673358194e-09
1.63239078156313e+00 5.11609156620227e+00  2.24351065709751e-09
1.65443286573146e+00 5.23011290465239e+00  1.89021350964167e-09
1.67647494989980e+00 5.34667541451310e+00  1.58733729512585e-09
1.69851703406814e+00 5.46583573037776e+00  1.32849055984618e-09
1.72055911823647e+00 5.58765174904391e+00  1.10797247300085e-09
1.74260120240481e+00 5.71218265764375e+00  9.20717392972496e-10
1.76464328657315e+00 5.83948896240163e+00  7.62240406656078e-10
1.78668537074148e+00 5.96963251803232e+00  6.28584357451835e-10
1.80872745490982e+00 6.10267655779464e+00  5.16269041383010e-10
1.83076953907816e+00 6.23868572421472e+00  4.22243077084275e-10
1.85281162324649e+00 6.37772610049412e+00  3.43838897458189e-10
1.87485370741483e+00 6.51986524261789e+00  2.78731153409358e-10
1.89689579158317e+00 6.66517221217817e+00  2.24898654919049e-10
1.91893787575150e+00 6.81371760992939e+00  1.80589848975322e-10
1.94097995991984e+00 6.96557361009126e+00  1.44291675862970e-10
1.96302204408818e+00 7.12081399541631e+00  1.14701597429879e-10
1.98506412825651e+00 7.27951419303894e+00  9.07025199492176e-11
2.00710621242485e+00 7.44175131112342e+00  7.13403375503176e-11
2.02914829659319e+00 7.60760417632872e+00  5.58038083960120e-11
2.05119038076152e+00 7.77715337210820e+00  4.34065160116255e-11
2.07323246492986e+00 7.95048127786301e+00  3.35706946986981e-11
2.09527454909820e+00 8.12767210896800e+00  2.58127342096246e-11
2.11731663326653e+00 8.30881195768971e+00  1.97302095271929e-11
2.13935871743487e+00 8.49398883501630e+00  1.49903069304253e-11
2.16140080160321e+00 8.68329271341969e+00  1.13195375955825e-11
2.18344288577154e+00 8.87681557057084e+00  8.49464209620162e-12
2.20548496993988e+00 9.07465143402915e+00  6.33459729217566e-12
2.22752705410822e+00 9.27689642692799e+00  4.69364045340460e-12
2.24956913827655e+00 9.48364881467830e+00  3.45522741919169e-12
2.27161122244489e+00 9.69500905271314e+00  2.52684211399130e-12
2.29365330661323e+00 9.91107983529631e+00  1.83557497002479e-12
2.31569539078156e+00 1.01319661454187e+01  1.32438923400980e-12
2.33773747494990e+00 1.03577753058066e+01  9.48996117262139e-13
2.35977955911824e+00 1.05886170310673e+01  6.75263011644993e-13
2.38182164328657e+00 1.08246034809960e+01  4.77083260514053e-13
2.40386372745491e+00 1.10658493150715e+01  3.34641201488581e-13
2.42590581162325e+00 1.13124717481661e+01  2.33011964629235e-13
2.44794789579158e+00 1.15645906074974e+01  1.61041684209840e-13
2.46998997995992e+00 1.18223283908486e+01  1.10460087587204e-13
2.49203206412826e+00 1.20858103260873e+01  7.51836025973603e-14
2.51407414829659e+00 1.23551644320103e+01  5.07730311811264e-14
2.53611623246493e+00 1.26305215805445e+01  3.40153233888938e-14
2.55815831663327e+00 1.29120155603338e+01  2.26039715502576e-14
2.58020040080160e+00 1.31997831417438e+01  1.48969825196073e-14
2.60224248496994e+00 1.34939641433146e+01  9.73526301559821e-15
2.62428456913828e+00 1.37947014996948e+01  6.30758213871684e-15
2.64632665330661e+00 1.41021413310899e+01  4.05108673775938e-15
2.66836873747495e+00 1.44164330142580e+01  2.57868743061597e-15
2.69041082164329e+00 1.47377292550879e+01  1.62654848766522e-15
2.71245290581162e+00 1.50661861627949e+01  1.01647468251643e-15
2.73449498997996e+00 1.54019633257701e+01  6.29223456085413e-16
2.75653707414830e+00 1.57452238891199e+01  3.85750950395257e-16
2.77857915831663e+00 1.60961346339343e+01  2.34161375471457e-16
2.80062124248497e+00 1.64548660583206e+01  1.40714697718651e-16
2.82266332665331e+00 1.68215924602446e+01  8.36925477983259e-17
2.84470541082164e+00 1.71964920222170e+01  4.92563022734719e-17
2.86674749498998e+00 1.75797468978673e+01  2.86791628423546e-17
2.88878957915832e+00 1.79715433004475e+01  1.65158208253503e-17
2.91083166332665e+00 1.83720715933085e+01  9.40502077892150e-18
2.93287374749499e+00 1.87815263823919e+01  5.29468071325746e-18
2.95491583166333e+00 1.92001066107841e+01  2.94599945421743e-18
2.97695791583166e+00 1.96280156553777e+01  1.61968060642996e-18
2.99900000000000e+00 2.00654614256862e+01  8.79670898055780e-19
density.PCC>