openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Te_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           Te_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    Te_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             52
max.occupied.N            5
total.electron        52.0
valence.electron      16.0 
<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  4.0   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              3.2           # 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              7
<pseudo.NandL
 0  4  2  1.50  0.0 
 1  4  3  2.00  1.0  
 2  5  0  2.00  0.0  
 3  5  1  2.00  0.0
 4  5  2  2.40 -0.3 
 5  6  0  2.40 -0.5  
 6  6  1  2.50  0.4
pseudo.NandL> 
Blochl.projector.num    3            # 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     2.20          # 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  3.2 3.2 
 1  3.2 3.2 
 2  3.2 3.2 
 3  3.2 3.2 
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              0.4           # default=1.0     
pcc.ratio.origin       8.0           # 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    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     3000            # 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     -1159.0064028943634    -1159.0064028943634
 n=  2  l=  0      -177.5921177565160     -177.5921177565160
 n=  2  l=  1      -156.4044884838015     -166.4594835173276
 n=  3  l=  0       -35.3164961866688      -35.3164961866688
 n=  3  l=  1       -28.8504210980985      -30.7236939567518
 n=  3  l=  2       -20.3227581931492      -20.7140547229144
 n=  4  l=  0        -6.0054766243288       -6.0054766243288
 n=  4  l=  1        -4.0706682071264       -4.4259093385426
 n=  4  l=  2        -1.4926721354722       -1.5461952766731
 n=  5  l=  0        -0.5491369825202       -0.5491369825202
 n=  5  l=  1        -0.2065547954123       -0.2353880034717


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

 Eeigen =    -4151.0055419325518
 Ekin   =     7217.2540340333362
 EHart  =     2708.3240588568788
 Exc    =     -174.9004563893884
 Eec    =   -16557.6273890837365
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -6806.9497525829102


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   21.3936008820   21.3936008820
<VPS> L=0, dif of log deris for semi local    = 1065.2321985843 1065.2321985843
<VPS> L=1, dif of log deris for all electrons = 65319.3669620017    0.1298086640
<VPS> L=1, dif of log deris for semi local    =  462.4212912004    1.6366639808
<VPS> L=2, dif of log deris for all electrons =   23.3349474388   31.7264065159
<VPS> L=2, dif of log deris for semi local    =  269.6049974589 1466.1633367361
<VPS> L=3, dif of log deris for all electrons =   18.0730843465    5.0890395642
<VPS> L=3, dif of log deris for semi local    =   32.1174185182    8.2600842542

<project.energies
 9
 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
project.energies>

<Pseudo.Potentials
-9.00000000000000e+00 1.23409804086680e-04  -2.34548880470496e+01   -1.01551691917314e+00 -1.01551691917314e+00  2.95568468907181e+00 2.95568468907181e+00  3.50733417140920e-03 1.28241140534949e-02  1.70599307780273e-04 -6.96419335898211e-04  9.10043340572761e-07 9.43995677613539e-07  -2.09122110748007e-06 -2.17205408611299e-06  -5.88307082823065e-11 -5.94883582638197e-11  2.86423560495065e-10 2.81131337969138e-10  2.46204561390104e-10 2.38907255199983e-10
-8.97555310621243e+00 1.26463970795229e-04  -2.34548880470496e+01   -1.01551705812621e+00 -1.01551705812621e+00  2.95568469204306e+00 2.95568469204306e+00  3.59413417061576e-03 1.31414870527552e-02  1.74821338988541e-04 -7.13654405468232e-04  9.55644527287901e-07 9.91298175429082e-07  -2.19600968238191e-06 -2.28089310403526e-06  -6.33075533527418e-11 -6.40152485767620e-11  3.08219556874628e-10 3.02524611670606e-10  2.64940009407931e-10 2.57087399529420e-10
-8.95110621242485e+00 1.29593722538150e-04  -2.34548880470496e+01   -1.01551720404233e+00 -1.01551720404233e+00  2.95568469516330e+00 2.95568469516330e+00  3.68308230326169e-03 1.34667144264548e-02  1.79147858552086e-04 -7.31316008870836e-04  1.00353073497490e-06 1.04097094487995e-06  -2.30604908535446e-06 -2.39518591276856e-06  -6.81250732517981e-11 -6.88866220150163e-11  3.31674164890911e-10 3.25545850989592e-10  2.85101170275079e-10 2.76650999719958e-10
-8.92665931863727e+00 1.32800929906659e-04  -2.34548880470496e+01   -1.01551735727033e+00 -1.01551735727033e+00  2.95568469843995e+00 2.95568469843995e+00  3.77423173113659e-03 1.37999905539845e-02  1.83581452428240e-04 -7.49414701840724e-04  1.05381646329144e-06 1.09313275743195e-06  -2.42160242886331e-06 -2.51520579498561e-06  -7.33091923378971e-11 -7.41286927372432e-11  3.56913600040106e-10 3.50318939349809e-10  3.06796536570961e-10 2.97703332717736e-10
-8.90221242484970e+00 1.36087509785682e-04  -2.34548880470496e+01   -1.01551751817656e+00 -1.01551751817656e+00  2.95568470188093e+00 2.95568470188093e+00  3.86763693164271e-03 1.41415146251170e-02  1.88124770576767e-04 -7.67961301332755e-04  1.10662194933428e-06 1.14790833604508e-06  -2.54294600959772e-06 -2.64123972719812e-06  -7.88878077372653e-11 -7.97696697228586e-11  3.84073682448250e-10 3.76977187340920e-10  3.30142856842741e-10 3.20357686736367e-10
-8.87776553106212e+00 1.39455426499535e-04  -2.34548880470496e+01   -1.01551768714618e+00 -1.01551768714618e+00  2.95568470549446e+00 2.95568470549446e+00  3.96335373035084e-03 1.44914907590446e-02  1.92780528544138e-04 -7.86966891985594e-04  1.16207345513528e-06 1.20542865339555e-06  -2.67036996911343e-06 -2.77358906593599e-06  -8.48909394657872e-11 -8.58399085720505e-11  4.13300567755468e-10 4.05664050098304e-10  3.55265763860334e-10 3.44735970890955e-10
-8.85331863727455e+00 1.42906692985967e-04  -2.34548880470496e+01   -1.01551786458290e+00 -1.01551786458290e+00  2.95568470928918e+00 2.95568470928918e+00  4.06143933436134e-03 1.48501281263585e-02  1.97551509087070e-04 -8.06442832744962e-04  1.22030356956342e-06 1.26583124504135e-06  -2.80417898757916e-06 -2.91257026830922e-06  -9.13508919746819e-11 -9.23720748573236e-11  4.44751533618267e-10 4.36533899273208e-10  3.82300450679694e-10 3.70969371223405e-10
-8.82887174348697e+00 1.46443371999250e-04  -2.34548880470496e+01   -1.01551805091123e+00 -1.01551805091123e+00  2.95568471327416e+00 2.95568471327416e+00  4.16195236649051e-03 1.52176410740515e-02  2.02440563836288e-04 -8.26400763651172e-04  1.28145152535480e-06 1.32926053828010e-06  -2.94469301228557e-06 -3.05851564867629e-06  -9.83024279893327e-11 -9.94013199056190e-11  4.78595826062362e-10 4.69752853747596e-10  4.11392398152534e-10 3.99199056649345e-10
-8.80442484969940e+00 1.50067577343047e-04  -2.34548880470496e+01   -1.01551824657629e+00 -1.01551824657629e+00  2.95568471745894e+00 2.95568471745894e+00  4.26495290030282e-03 1.55942492536067e-02  2.07450615001473e-04 -8.46852612794067e-04  1.34566353202850e-06 1.39586819748555e-06  -3.09224802265862e-06 -3.21177417322790e-06  -1.05782955576742e-10 -1.06965469956936e-10  5.15015570240475e-10 5.05499673563943e-10  4.42698157797417e-10 4.29576938625534e-10
-8.77997795591182e+00 1.53781475133792e-04  -2.34548880470496e+01   -1.01551845204635e+00 -1.01551845204635e+00  2.95568472185352e+00 2.95568472185352e+00  4.37050249600977e-03 1.59801777522612e-02  2.12584657118414e-04 -8.67810603440293e-04  1.41309312548458e-06 1.46581348674847e-06  -3.24719683360634e-06 -3.37271229438569e-06  -1.13832729448263e-10 -1.15105229717367e-10  5.54206750496094e-10 5.43966721880462e-10  4.76386194245009e-10 4.62266488625721e-10
-8.75553106212425e+00 1.57587285095337e-04  -2.34548880470496e+01   -1.01551866781259e+00 -1.01551866781259e+00  2.95568472646840e+00 2.95568472646840e+00  4.47866423725684e-03 1.63756572275124e-02  2.17845758839503e-04 -8.89287261336695e-04  1.48390153511980e-06 1.53926365068897e-06  -3.40990993912007e-06 -3.54171482701150e-06  -1.22495067580891e-10 -1.23864401401921e-10  5.96380265007248e-10 5.85361000128296e-10  5.12637791790969e-10 4.97443617824021e-10
-8.73108416833667e+00 1.61487281885631e-04  -2.34548880470496e+01   -1.01551889439082e+00 -1.01551889439082e+00  2.95568473131465e+00 2.95568473131465e+00  4.58950276882046e-03 1.67809240449556e-02  2.23237064768519e-04 -9.11295422194537e-04  1.55825806933920e-06 1.61639431435085e-06  -3.58077639814679e-06 -3.71918586852177e-06  -1.31816584322776e-10 -1.33290120445862e-10  6.41763060685510e-10 6.29905261941114e-10  5.51648029934805e-10 5.35297623719587e-10
-8.70663727454910e+00 1.65483796456247e-04  -2.34548880470496e+01   -1.01551913232310e+00 -1.01551913232310e+00  2.95568473640384e+00 2.95568473640384e+00  4.70308433523750e-03 1.71962204195275e-02  2.28761797340902e-04 -9.33848239358328e-04  1.63634052038504e-06 1.69738990313412e-06  -3.76020476485126e-06 -3.90554976510722e-06  -1.41847441237398e-10 -1.43433109152980e-10  6.90599354437522e-10 6.77839211851476e-10  5.93626833154402e-10 5.76032208796654e-10
-8.68219038076152e+00 1.69579217445540e-04  -2.34548880470496e+01   -1.01551938217800e+00 -1.01551938217800e+00  2.95568474174814e+00 2.95568474174814e+00  4.81947682039046e-03 1.76217945602481e-02  2.34423258750544e-04 -9.56959191664998e-04  1.71833558945121e-06 1.78244408376981e-06  -3.94862406549151e-06 -4.10125212636784e-06  -1.52641617036232e-10 -1.54347949645755e-10  7.43151947360884e-10 7.29420795204447e-10  6.38800100565265e-10 6.19866576701582e-10
-8.65774348697395e+00 1.73775992606291e-04  -2.34548880470496e+01   -1.01551964455307e+00 -1.01551964455307e+00  2.95568474736035e+00 2.95568474736035e+00  4.93874978807164e-03 1.80579008185389e-02  2.40224832924429e-04 -9.80642091496698e-04  1.80443933309961e-06 1.87176022739134e-06  -4.14648482424399e-06 -4.30676089078978e-06  -1.64257198052496e-10 -1.66093377586218e-10  7.99703638946477e-10 7.84927586229838e-10  6.87410921543497e-10 6.67036611835758e-10
-8.63329659318637e+00 1.78076630268681e-04  -2.34548880470496e+01   -1.01551992007572e+00 -1.01551992007572e+00  2.95568475325386e+00 2.95568475325386e+00  5.06097452355099e-03 1.85047998402138e-02  2.46169987546051e-04 -1.00491109303331e-03  1.89485763204579e-06 1.96555189580998e-06  -4.35426014043079e-06 -4.52256744461071e-06  -1.76756690819097e-10 -1.78732598248104e-10  8.60558748897451e-10 8.44658281742658e-10  7.39720883854148e-10 7.17796148712034e-10
-8.60884969939880e+00 1.82483700839471e-04  -2.34548880470496e+01   -1.01552020940481e+00 -1.01552020940481e+00  2.95568475944279e+00 2.95568475944279e+00  5.18622407617185e-03 1.89627587212267e-02  2.52262276129080e-04 -1.02978070070860e-03  1.98980668343486e-06 2.06404335215668e-06  -4.57244681972458e-06 -4.74918779674981e-06  -1.90207358432834e-10 -1.92333626641166e-10  9.26044754754084e-10 9.08934308509736e-10  7.96011481324195e-10 7.72418337905433e-10
-8.58440280561122e+00 1.86999838338283e-04  -2.34548880470496e+01   -1.01552051323186e+00 -1.01552051323186e+00  2.95568476594193e+00 2.95568476594193e+00  5.31457330300056e-03 1.94320511672732e-02  2.58505340142366e-04 -1.05526577787576e-03  2.08951351778466e-06 2.16747009711164e-06  -4.80156656203608e-06 -4.98716381261071e-06  -2.04681582514920e-10 -2.06969653517941e-10  9.96514054137096e-10 9.78101552932222e-10  8.56585628635337e-10 8.31197115948681e-10
-8.55995591182365e+00 1.91627741971902e-04  -2.34548880470496e+01   -1.01552083228391e+00 -1.01552083228391e+00  2.95568477276680e+00 2.95568477276680e+00  5.44609891355547e-03 1.99129576573397e-02  2.64902911187567e-04 -1.08138155568686e-03  2.19421654183226e-06 2.27607943200359e-06  -5.04216720892404e-06 -5.23706450970821e-06  -2.20257252715634e-10 -2.22719439232548e-10  1.07234586109246e-09 1.05253222235178e-09  9.21769291388017e-10 8.94448787082428e-10
-8.53550901803607e+00 1.96370177747540e-04  -2.34548880470496e+01   -1.01552116732330e+00 -1.01552116732330e+00  2.95568477993378e+00 2.95568477993378e+00  5.58087951564247e-03 2.04057656112975e-02  2.71458813230810e-04 -1.10814364219222e-03  2.30416610858173e-06 2.39013105012512e-06  -5.29482405351048e-06 -5.49948741821597e-06  -2.37018185859126e-10 -2.39667737570982e-10  1.15394824674245e-09 1.13262684799674e-09  9.91913240208493e-10 9.62513725372008e-10
-8.51106212424850e+00 2.01229980126023e-04  -2.34548880470496e+01   -1.01552151915116e+00 -1.01552151915116e+00  2.95568478745994e+00 2.95568478745994e+00  5.71899566232394e-03 2.09107695616424e-02  2.78176964889563e-04 -1.13556803166443e-03  2.41962511591627e-06 2.50989765767809e-06  -5.56014121603291e-06 -5.77506000968813e-06  -2.55054576983891e-10 -2.57905751833625e-10  1.24176033522415e-09 1.21881644034640e-09  1.06739493833827e-09 1.03575820635019e-09
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3.12565931863728e+00 2.27749060645070e+01  -7.02527595767231e-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
3.15010621242485e+00 2.33385432925810e+01  -6.85561210928073e-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
3.17455310621243e+00 2.39161295101248e+01  -6.69004572569047e-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
3.19900000000000e+00 2.45080099290896e+01  -6.52847785112568e-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
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.78340280561122e+00 1.61739642706641e+01  1.77569057282020e-16
2.80784969939880e+00 1.65742402745547e+01  9.95256094724490e-17
2.83229659318637e+00 1.69844223767035e+01  5.50805472947648e-17
2.85674348697395e+00 1.74047557349061e+01  3.00903551199055e-17
2.88119038076152e+00 1.78354915741645e+01  1.62213868505773e-17
2.90563727454910e+00 1.82768873368397e+01  8.62665146319779e-18
2.93008416833667e+00 1.87292068365197e+01  4.52426594150005e-18
2.95453106212425e+00 1.91927204156958e+01  2.33915781851359e-18
2.97897795591182e+00 1.96677051073412e+01  1.19186255671724e-18
3.00342484969940e+00 2.01544448004876e+01  5.98264782183590e-19
3.02787174348697e+00 2.06532304099010e+01  2.95734488203213e-19
3.05231863727455e+00 2.11643600499547e+01  1.43908734992952e-19
3.07676553106212e+00 2.16881392128074e+01  6.89092994123992e-20
3.10121242484970e+00 2.22248809509891e+01  3.24559075826855e-20
3.12565931863728e+00 2.27749060645070e+01  1.50293402494917e-20
3.15010621242485e+00 2.33385432925810e+01  6.83902032019921e-21
3.17455310621243e+00 2.39161295101248e+01  3.05616588025206e-21
3.19900000000000e+00 2.45080099290896e+01  1.33994347249405e-21
density.PCC>