openmx-data 3.7.6-1 / usr / share / openmx / DFT_DATA13 / VPS / Ga_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Ga_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes            # NO|YES, default=NO
System.Restartfile     Ga_PBE13       # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             31
max.occupied.N            4
total.electron        31.0
valence.electron      13.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  1.0   0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -8.2           # 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             50           # 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  0.700         # 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  3  2  1.50  0.0 
 1  4  0  1.70  0.0
 2  4  1  1.80  0.0
 3  4  2  2.20 -0.13
 4  4  3  1.50  0.0
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           1.80          # 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  2.8 2.8
 1  2.8 2.8
 2  2.8 2.8
 3  2.8 2.8
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              0.5           # default=1.0     
pcc.ratio.origin      10.0           # default=6.0     

#
# Pseudo atomic orbitals
#

maxL.pao                4            # 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       50.000           # default=20.000 (Hartree)
num.of.partition      1200            # 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      -375.4809564054306     -375.4809564054306
 n=  2  l=  0       -46.3133968974557      -46.3133968974557
 n=  2  l=  1       -39.9853866085863      -41.0000167759422
 n=  3  l=  0        -5.4324042697772       -5.4324042697772
 n=  3  l=  1        -3.5820596334989       -3.7150413909862
 n=  3  l=  2        -0.6935040162139       -0.7103988912391
 n=  4  l=  0        -0.3281698988326       -0.3281698988326
 n=  4  l=  1        -0.0931231232386       -0.0973646513919


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

 Eeigen =    -1127.0721265946133
 Ekin   =     1984.7483842508802
 EHart  =      840.2552088342857
 Exc    =      -75.6225910037288
 Eec    =    -4694.2859244383744
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -1944.9049223569373


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   19.9127332607   19.9127332607
<VPS> L=0, dif of log deris for semi local    =   40.1948045345   40.1948045345
<VPS> L=1, dif of log deris for all electrons =    4.4406110275    0.2307046769
<VPS> L=1, dif of log deris for semi local    = 91704.2475983550   40.1097453409
<VPS> L=2, dif of log deris for all electrons =    1.0724026992    0.6014220413
<VPS> L=2, dif of log deris for semi local    = 12605.8604127463 33181.1240330769
<VPS> L=3, dif of log deris for all electrons =    0.0095976595    0.0099167494
<VPS> L=3, dif of log deris for semi local    =    0.0045411116    0.0046224948

<project.energies
11
 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
 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
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-8.17715631262525e+00 2.80999880857508e-04  -1.66037093911958e+01   1.82426122822714e+00 1.82426122822714e+00  2.56251329593953e+00 2.56251329593953e+00  2.03248171467082e+00 2.03248171467082e+00  4.04304919852919e-04 4.58816676913613e-04  3.88104256817969e-05 1.85526504792225e-04  -4.33738598672060e-04 -3.84595248163101e-04  1.34107532633459e-05 1.35590172210890e-05  -2.67032716579545e-05 -2.80981610258642e-05  -8.58582421403354e-10 -8.57503817595014e-10  4.33685846676515e-09 4.43865493676417e-09  -6.25903180686499e-09 -6.32656311123665e-09
-8.15431262525050e+00 2.87492833426279e-04  -1.66037093911958e+01   1.82426123508327e+00 1.82426123508327e+00  2.56251330567859e+00 2.56251330567859e+00  2.03248172265701e+00 2.03248172265701e+00  4.13647032688621e-04 4.69418371317262e-04  3.97072027898216e-05 1.89813391978386e-04  -4.43760823777157e-04 -3.93481937478569e-04  1.40376671296077e-05 1.41928619927500e-05  -2.79515701543466e-05 -2.94116664125136e-05  -9.19485008560743e-10 -9.18329895192379e-10  4.64448868847989e-09 4.75350597761662e-09  -6.70300925207619e-09 -6.77533081425022e-09
-8.13146893787575e+00 2.94135816069552e-04  -1.66037093911958e+01   1.82426124226048e+00 1.82426124226048e+00  2.56251331587560e+00 2.56251331587560e+00  2.03248173102319e+00 2.03248173102319e+00  4.23205009994462e-04 4.80265034846149e-04  4.06247013728882e-05 1.94199334562314e-04  -4.54014628432310e-04 -4.02573967974827e-04  1.46938873918528e-05 1.48563371595296e-05  -2.92582227662480e-05 -3.07865741326765e-05  -9.84707652661196e-10 -9.83470602612569e-10  4.97394031608573e-09 5.09069062509327e-09  -7.17847974105587e-09 -7.25593135261390e-09
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2.87918837675351e+00 1.77998205672117e+01  -7.30344440837328e-01   6.73598984810450e-14 6.73598984810450e-14  -1.21042913828003e-13 -1.21042913828003e-13  1.70899855602126e-13 1.70899855602126e-13  3.27220169626465e-11 2.76654259552869e-11  -7.01668852870840e-11 -5.66226685034265e-11  1.05940570133072e-10 8.48615222262172e-11  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
2.90203206412826e+00 1.82111139468489e+01  -7.13849797287978e-01   4.05445454645740e-14 4.05445454645740e-14  -7.28568488863610e-14 -7.28568488863610e-14  1.02866203939944e-13 1.02866203939944e-13  2.29629665231617e-11 1.93376829762473e-11  -4.92402363919788e-11 -3.95783250563465e-11  7.43447393207526e-11 5.93168257480501e-11  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
2.92487575150301e+00 1.86319109191484e+01  -6.97727681072133e-01   2.41255512531607e-14 2.41255512531607e-14  -4.33526046144712e-14 -4.33526046144712e-14  6.12093161973755e-14 6.12093161973755e-14  1.59881633371216e-11 1.34095520083831e-11  -3.42839391764939e-11 -2.74452535246606e-11  5.17631664980627e-11 4.11327497996040e-11  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
2.94771943887776e+00 1.90624310798488e+01  -6.81969678753984e-01   1.41873942635939e-14 1.41873942635939e-14  -2.54941530521702e-14 -2.54941530521702e-14  3.59950618733565e-14 3.59950618733565e-14  1.10422168956731e-11 9.22295923363667e-12  -2.36781853371323e-11 -1.88765781112822e-11  3.57502053043188e-11 2.82907050806367e-11  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
2.97056312625250e+00 1.95028990988003e+01  -6.66567566913075e-01   8.24266941625047e-15 8.24266941625047e-15  -1.48117316243375e-14 -1.48117316243375e-14  2.09126068315287e-14 2.09126068315287e-14  7.56308612991038e-12 6.29027154400793e-12  -1.62177720048193e-11 -1.28742629942172e-11  2.44861958956034e-11 1.92949155802756e-11  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
2.99340681362725e+00 1.99535448372099e+01  -6.51513307852849e-01   4.72959675030960e-15 4.72959675030960e-15  -8.49888724152025e-15 -8.49888724152025e-15  1.19995347450155e-14 1.19995347450155e-14  5.13591611014947e-12 4.25305991038952e-12  -1.10131123007470e-11 -8.70471356930680e-12  1.66280070719148e-11 1.30459285311001e-11  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
3.01625050100200e+00 2.04146034675960e+01  -6.36799045406124e-01   2.67925248326855e-15 2.67925248326855e-15  -4.81450449158571e-15 -4.81450449158571e-15  6.79757390944849e-15 6.79757390944849e-15  3.45697765365666e-12 2.85002793151113e-12  -7.41290987900624e-12 -5.83313600748206e-12  1.11922874718090e-11 8.74223780319415e-12  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
3.03909418837675e+00 2.08863155965153e+01  -6.22417100835294e-01   1.49785294418698e-15 1.49785294418698e-15  -2.69157900811902e-15 -2.69157900811902e-15  3.80022644901499e-15 3.80022644901499e-15  2.30574347641223e-12 1.89228695468641e-12  -4.94428091967409e-12 -3.87293299374702e-12  7.46505955967060e-12 5.80444231040254e-12  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
3.06193787575150e+00 2.13689273901242e+01  -6.08359968825125e-01   8.26062701994681e-16 8.26062701994681e-16  -1.48440008105274e-15 -1.48440008105274e-15  2.09581678622792e-15 2.09581678622792e-15  1.52345410282725e-12 1.24446308618988e-12  -3.26679231735577e-12 -2.54703555821990e-12  4.93232479133199e-12 3.81729326725723e-12  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
3.08478156312625e+00 2.18626907026430e+01  -5.94620313566054e-01   4.49217199500438e-16 4.49217199500438e-16  -8.07224496011358e-16 -8.07224496011358e-16  1.13971608809292e-15 1.13971608809292e-15  9.96810712825025e-13 8.10389350504172e-13  -2.13749372598428e-12 -1.65861930317138e-12  3.22726770560492e-12 2.48580602193848e-12  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
3.10762525050100e+00 2.23678632077870e+01  -5.81190964925944e-01   2.40768190350285e-16 2.40768190350285e-16  -4.32650356132905e-16 -4.32650356132905e-16  6.10856800020490e-16 6.10856800020490e-16  6.45678600732415e-13 5.22367332812337e-13  -1.38454968755211e-12 -1.06912626977644e-12  2.09044473788185e-12 1.60232099383929e-12  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
3.13046893787575e+00 2.28847085332359e+01  -5.68064914708303e-01   1.27124857940367e-16 1.27124857940367e-16  -2.28438046725641e-16 -2.28438046725641e-16  3.22530497243403e-16 3.22530497243403e-16  4.13899287295178e-13 3.33181931784113e-13  -8.87537745993686e-13 -6.81921579211416e-13  1.34003758326573e-12 1.02200955781818e-12  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
3.15331262525050e+00 2.34134963982093e+01  -5.55235312995002e-01   6.60894473383608e-17 6.60894473383608e-17  -1.18759969660676e-16 -1.18759969660676e-16  1.67676587498598e-16 1.67676587498598e-16  2.62488108581705e-13 2.10218259154872e-13  -5.62861816253211e-13 -4.30252525128109e-13  8.49829760563570e-13 6.44828096979768e-13  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
3.17615631262525e+00 2.39545027542217e+01  -5.42695464571602e-01   3.38131523308144e-17 3.38131523308144e-17  -6.07608190044361e-17 -6.07608190044361e-17  8.57878865019423e-17 8.57878865019423e-17  1.64645536783591e-13 1.31168709731742e-13  -3.53054797377805e-13 -2.68462258596258e-13  5.33055300595129e-13 4.02349777457806e-13  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  -5.30438825433406e-01   1.70314112709132e-17 1.70314112709132e-17  -3.06047329783369e-17 -3.06047329783369e-17  4.32106644572837e-17 4.32106644572837e-17  1.02218524013547e-13 8.09979803482727e-14  -2.19190516954329e-13 -1.65778109834430e-13  3.30942018089300e-13 2.48454982389712e-13  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
-8.20000000000000e+00 2.74653569972143e-04  1.58925303508694e+00
-8.17715631262525e+00 2.80999880857508e-04  1.58925303508694e+00
-8.15431262525050e+00 2.87492833426279e-04  1.58925303508694e+00
-8.13146893787575e+00 2.94135816069552e-04  1.58925303508694e+00
-8.10862525050100e+00 3.00932295472632e-04  1.58925303508694e+00
-8.08578156312625e+00 3.07885818424145e-04  1.58925303508694e+00
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-8.04009418837675e+00 3.22278593791823e-04  1.58925303508694e+00
-8.01725050100200e+00 3.29725357174906e-04  1.58925303508694e+00
-7.99440681362725e+00 3.37344189959903e-04  1.58925303508694e+00
-7.97156312625250e+00 3.45139068086099e-04  1.58925303508694e+00
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-7.88018837675351e+00 3.78161813177850e-04  1.58925303508694e+00
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-7.65175150300601e+00 4.75211066068397e-04  1.58925303508694e+00
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-7.56037675350701e+00 5.20679039272871e-04  1.58925303508693e+00
-7.53753306613226e+00 5.32710162899098e-04  1.58925303508693e+00
-7.51468937875751e+00 5.45019284917408e-04  1.58925303508693e+00
-7.49184569138276e+00 5.57612828926163e-04  1.58925303508693e+00
-7.46900200400801e+00 5.70497366951257e-04  1.58925303508692e+00
-7.44615831663327e+00 5.83679622875775e-04  1.58925303508692e+00
-7.42331462925852e+00 5.97166475948897e-04  1.58925303508691e+00
-7.40047094188377e+00 6.10964964375880e-04  1.58925303508691e+00
-7.37762725450902e+00 6.25082288990991e-04  1.58925303508690e+00
-7.35478356713427e+00 6.39525817015315e-04  1.58925303508689e+00
-7.33193987975952e+00 6.54303085901383e-04  1.58925303508688e+00
-7.30909619238477e+00 6.69421807266649e-04  1.58925303508687e+00
-7.28625250501002e+00 6.84889870917846e-04  1.58925303508686e+00
-7.26340881763527e+00 7.00715348968337e-04  1.58925303508684e+00
-7.24056513026052e+00 7.16906500050595e-04  1.58925303508683e+00
-7.21772144288577e+00 7.33471773626039e-04  1.58925303508681e+00
-7.19487775551102e+00 7.50419814394429e-04  1.58925303508679e+00
-7.17203406813627e+00 7.67759466805169e-04  1.58925303508676e+00
-7.14919038076152e+00 7.85499779672839e-04  1.58925303508673e+00
-7.12634669338677e+00 8.03650010899384e-04  1.58925303508670e+00
-7.10350300601202e+00 8.22219632305406e-04  1.58925303508667e+00
-7.08065931863727e+00 8.41218334573106e-04  1.58925303508663e+00
-7.05781563126252e+00 8.60656032303422e-04  1.58925303508658e+00
-7.03497194388777e+00 8.80542869190039e-04  1.58925303508653e+00
-7.01212825651303e+00 9.00889223312940e-04  1.58925303508647e+00
-6.98928456913828e+00 9.21705712554277e-04  1.58925303508640e+00
-6.96644088176353e+00 9.43003200139384e-04  1.58925303508633e+00
-6.94359719438878e+00 9.64792800305829e-04  1.58925303508624e+00
-6.92075350701403e+00 9.87085884103446e-04  1.58925303508615e+00
-6.89790981963928e+00 1.00989408532840e-03  1.58925303508604e+00
-6.87506613226453e+00 1.03322930659436e-03  1.58925303508592e+00
-6.85222244488978e+00 1.05710372554397e-03  1.58925303508578e+00
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-6.55525450901804e+00 1.42262075111512e-03  1.58925303508156e+00
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-6.34966132264529e+00 1.74733882014989e-03  1.58925303507236e+00
-6.32681763527054e+00 1.78771388381960e-03  1.58925303507069e+00
-6.30397394789579e+00 1.82902187803921e-03  1.58925303506884e+00
-6.28113026052104e+00 1.87128435966415e-03  1.58925303506679e+00
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-6.18975551102204e+00 2.05032797459318e-03  1.58925303505611e+00
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density.PCC>