/usr/share/openmx/DFT_DATA13/VPS/Au

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Au_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Au_PBE13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             79
max.occupied.N            6
total.electron        79.0
valence.electron      17.0 
<occupied.electrons 
 1   2.0
 2   2.0  6.0
 3   2.0  6.0  10.0
 4   2.0  6.0  10.0 14.0
 5   2.0  6.0  10.0  0.0  0.0
 6   1.0  0.0   0.0  0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin            -10.0           # 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       1000           # 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  0.300         # 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              6
<pseudo.NandL
 0  5  1  1.20  0.0
 1  5  2  1.70  0.0
 2  5  3  2.00  0.0
 3  6  0  2.10  0.0
 4  6  1  3.20 -0.1
 5  7  0  3.10  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           2.20          # 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             60          # default=50
<log.deri.R
 0  3.3 3.3
 1  3.3 3.3
 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              0.2           # default=1.0     
pcc.ratio.origin       6.0           # 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       -4.000           # default=-3.000 (Hartree)
search.UpperE       50.000           # default=20.000 (Hartree)
num.of.partition      4000           # 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     -2954.4575866179730    -2954.4575866179730
 n=  2  l=  0      -520.3502739389648     -520.3502739389648
 n=  2  l=  1      -432.0561733463092     -499.1669118931777
 n=  3  l=  0      -122.7080367910002     -122.7080367910002
 n=  3  l=  1       -98.3418955116682     -113.1444592216652
 n=  3  l=  2       -79.1671755431103      -82.3434420518518
 n=  4  l=  0       -26.5923527424376      -26.5923527424376
 n=  4  l=  1       -18.9588644739635      -22.5058435707726
 n=  4  l=  2       -11.5857528867024      -12.2447938253757
 n=  4  l=  3        -2.8503084938502       -2.9886038760186
 n=  5  l=  0        -3.9353253269356       -3.9353253269356
 n=  5  l=  1        -2.0135973908617       -2.6127057138514
 n=  5  l=  2        -0.2255369596472       -0.2803628276631
 n=  6  l=  0        -0.2116927076349       -0.2116927076349


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

 Eeigen =   -11792.8079039699005
 Ekin   =    22153.2027013298430
 EHart  =     7444.7642829738279
 Exc    =     -361.5398409376343
 Eec    =   -48365.6620184597487
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -19129.2348750937126


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    2.2937877164    2.2937877164
<VPS> L=0, dif of log deris for semi local    =    2.1522909151    2.1522909151
<VPS> L=1, dif of log deris for all electrons =    0.8059862770  383.3330707252
<VPS> L=1, dif of log deris for semi local    =    6.7931252211 3218.2041405355
<VPS> L=2, dif of log deris for all electrons =    0.0723148833    0.2650824916
<VPS> L=2, dif of log deris for semi local    =    0.0584493811    0.2342533615
<VPS> L=3, dif of log deris for all electrons = 15729.0983404131  188.8593449558
<VPS> L=3, dif of log deris for semi local    = 44351.0300973484  119.1942617456

<project.energies
12
 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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-9.98678778778779e+00 4.60037433419227e-05  -1.77702092412748e+01   -5.26235725803379e-01 -5.26235725803379e-01  1.37254596966796e+00 1.37254596966796e+00  -3.73506399027073e-04 -1.81292620758570e-04  2.23839286782541e-04 2.26067754721414e-04  -2.51420684379687e-08 -2.89810122001644e-08  5.65188087078681e-08 6.32198733931744e-08  -1.29308835953005e-07 -1.22302365096002e-07  -3.79330057169793e-08 3.74488147547053e-08  -1.83729855298102e-12 -2.47814086549908e-12  2.70644834058702e-12 3.13720815821487e-12  -5.13820629290844e-12 -5.06230267922790e-12  9.78731157610406e-12 9.60362882043819e-12
-9.97357557557558e+00 4.66155875689986e-05  -1.77702092412748e+01   -5.26235728538476e-01 -5.26235728538476e-01  1.37254596982961e+00 1.37254596982961e+00  -3.78473989031665e-04 -1.83703790720038e-04  2.26816321129604e-04 2.29074427298188e-04  -2.58152886797007e-08 -2.97570264761940e-08  5.80321927852327e-08 6.49126895007248e-08  -1.32771292748194e-07 -1.25577212108521e-07  -3.89487243456389e-08 3.84515683711385e-08  -1.91158540295645e-12 -2.57833866862418e-12  2.81587722001826e-12 3.26405379873720e-12  -5.34595759127805e-12 -5.26698499332696e-12  1.01830385225905e-11 9.99192898629541e-12
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-9.81502902902903e+00 5.46244469530519e-05  -1.77702092412748e+01   -5.26235767664140e-01 -5.26235767664140e-01  1.37254597213933e+00 1.37254597213933e+00  -4.43498268323342e-04 -2.15265290117588e-04  2.65784813081445e-04 2.68430874405896e-04  -3.54477575059127e-08 -4.08602774761289e-08  7.96857677105291e-08 8.91335868701751e-08  -1.82312297405649e-07 -1.72433886630841e-07  -5.34816771891887e-08 5.27990171604468e-08  -3.07582325493334e-12 -4.14865797980604e-12  4.53086774085463e-12 5.25200316125997e-12  -8.60187603983838e-12 -8.47480572802037e-12  1.63849476108538e-11 1.60774441350235e-11
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3.18578778778779e+00 2.41863346017104e+01  -7.02876243074327e-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  -1.86268836819662e-17 -2.99554193357178e-18  -4.50180750141593e-17 -7.07233052853175e-18  -1.42355472544437e-16 -1.72889772484103e-17  -1.91099758500363e-16 -3.25383976352915e-17  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  -6.93650771610774e-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  -1.53655614528070e-17 -2.41047246702790e-18  -3.71360024516611e-17 -5.69100963832666e-18  -1.17430902485146e-16 -1.39122083950199e-17  -1.57640705367171e-16 -2.61832127036781e-17  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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1.15110710710711e+00 3.16169130369681e+00  1.03432304499593e-06
1.16431931931932e+00 3.20374141595800e+00  8.20919452000666e-07
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1.25680480480480e+00 3.51417505441034e+00  1.68873869764326e-07
1.27001701701702e+00 3.56091315795975e+00  1.36435749476848e-07
1.28322922922923e+00 3.60827287263824e+00  1.10799982995715e-07
1.29644144144144e+00 3.65626246579873e+00  9.05030263253952e-08
1.30965365365365e+00 3.70489031474889e+00  7.43919945613559e-08
1.32286586586587e+00 3.75416490821361e+00  6.15610021253272e-08
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1.36250250250250e+00 3.90595574545825e+00  3.63874651975687e-08
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1.45498798798799e+00 4.28443200064436e+00  1.32317482226410e-08
1.46820020020020e+00 4.34141442849615e+00  1.16496238620744e-08
1.48141241241241e+00 4.39915471575227e+00  1.02830890640514e-08
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1.50783683683684e+00 4.51694932028677e+00  8.05849168824076e-09
1.52104904904905e+00 4.57702420039100e+00  7.14833883214623e-09
1.53426126126126e+00 4.63789806914080e+00  6.34656917255742e-09
1.54747347347347e+00 4.69958155298861e+00  5.63799516474045e-09
1.56068568568569e+00 4.76208541971738e+00  5.01013910551032e-09
1.57389789789790e+00 4.82542058032030e+00  4.45264570157025e-09
1.58711011011011e+00 4.88959809090544e+00  3.95683366762571e-09
1.60032232232232e+00 4.95462915462576e+00  3.51535283685590e-09
1.61353453453453e+00 5.02052512363481e+00  3.12192142010399e-09
1.62674674674675e+00 5.08729750106841e+00  2.77112400586910e-09
1.63995895895896e+00 5.15495794305270e+00  2.45825552968028e-09
1.65317117117117e+00 5.22351826073888e+00  2.17919999542705e-09
1.66638338338338e+00 5.29299042236504e+00  1.93033546993474e-09
1.67959559559560e+00 5.36338655534539e+00  1.70845896039304e-09
1.69280780780781e+00 5.43471894838728e+00  1.51072637031673e-09
1.70602002002002e+00 5.50700005363639e+00  1.33460394011582e-09
1.71923223223223e+00 5.58024248885043e+00  1.17782847853406e-09
1.73244444444444e+00 5.65445903960175e+00  1.03837437357626e-09
1.74565665665666e+00 5.72966266150929e+00  9.14425881719577e-10
1.75886886886887e+00 5.80586648250014e+00  8.04353571905154e-10
1.77208108108108e+00 5.88308380510123e+00  7.06694081639272e-10
1.78529329329329e+00 5.96132810876150e+00  6.20132549989930e-10
1.79850550550551e+00 6.04061305220494e+00  5.43487244079475e-10
1.81171771771772e+00 6.12095247581491e+00  4.75696012916307e-10
1.82492992992993e+00 6.20236040405018e+00  4.15804279177994e-10
1.83814214214214e+00 6.28485104789315e+00  3.62954345207152e-10
1.85135435435435e+00 6.36843880733057e+00  3.16375833053695e-10
1.86456656656657e+00 6.45313827386725e+00  2.75377112879158e-10
1.87777877877878e+00 6.53896423307327e+00  2.39337598980109e-10
1.89099099099099e+00 6.62593166716499e+00  2.07700812693487e-10
1.90420320320320e+00 6.71405575762047e+00  1.79968126139884e-10
1.91741541541542e+00 6.80335188782955e+00  1.55693113443326e-10
1.93062762762763e+00 6.89383564577933e+00  1.34476444833112e-10
1.94383983983984e+00 6.98552282677524e+00  1.15961267802551e-10
1.95705205205205e+00 7.07842943619835e+00  9.98290259518974e-11
1.97026426426426e+00 7.17257169229939e+00  8.57956718776167e-11
1.98347647647648e+00 7.26796602902986e+00  7.36082354777046e-11
1.99668868868869e+00 7.36462909891081e+00  6.30417132241545e-11
2.00990090090090e+00 7.46257777593982e+00  5.38962479693064e-11
2.02311311311311e+00 7.56182915853660e+00  4.59945719032645e-11
2.03632532532533e+00 7.66240057252779e+00  3.91796883055242e-11
2.04953753753754e+00 7.76430957417139e+00  3.33127703100890e-11
2.06274974974975e+00 7.86757395322156e+00  2.82712570705302e-11
2.07596196196196e+00 7.97221173603399e+00  2.39471297544742e-11
2.08917417417417e+00 8.07824118871276e+00  2.02453514652596e-11
2.10238638638639e+00 8.18568082029893e+00  1.70824567265307e-11
2.11559859859860e+00 8.29454938600153e+00  1.43852775035341e-11
2.12881081081081e+00 8.40486589047163e+00  1.20897938846422e-11
2.14202302302302e+00 8.51664959111987e+00  1.01400985913074e-11
2.15523523523524e+00 8.62992000147812e+00  8.48746539456702e-12
2.16844744744745e+00 8.74469689460584e+00  7.08951234238709e-12
2.18165965965966e+00 8.86100030654182e+00  5.90945141664726e-12
2.19487187187187e+00 8.97885053980174e+00  4.91541691302658e-12
2.20808408408408e+00 9.09826816692228e+00  4.07986542951415e-12
2.22129629629630e+00 9.21927403405238e+00  3.37904090231430e-12
2.23450850850851e+00 9.34188926459221e+00  2.79249861649406e-12
2.24772072072072e+00 9.46613526288066e+00  2.30268263394906e-12
2.26093293293293e+00 9.59203371793171e+00  1.89455144253572e-12
2.27414514514515e+00 9.71960660722060e+00  1.55524710235855e-12
2.28735735735736e+00 9.84887620052035e+00  1.27380351425894e-12
2.30056956956957e+00 9.97986506378927e+00  1.04088979843237e-12
2.31378178178178e+00 1.01125960631102e+01  8.48585107462619e-13
2.32699399399399e+00 1.02470923686820e+01  6.90181511622641e-13
2.34020620620621e+00 1.03833774588646e+01  5.60011890146553e-13
2.35341841841842e+00 1.05214751242771e+01  4.53300038556714e-13
2.36663063063063e+00 1.06614094719511e+01  3.66030460114018e-13
2.37984284284284e+00 1.08032049295386e+01  2.94835551237172e-13
2.39305505505506e+00 1.09468862495765e+01  2.36898113874506e-13
2.40626726726727e+00 1.10924785138077e+01  1.89867336418094e-13
2.41947947947948e+00 1.12400071375589e+01  1.51786576193951e-13
2.43269169169169e+00 1.13894978741777e+01  1.21031453396569e-13
2.44590390390390e+00 1.15409768195282e+01  9.62569289040206e-14
2.45911611611612e+00 1.16944704165462e+01  7.63521862980141e-14
2.47232832832833e+00 1.18500054598554e+01  6.04022736585078e-14
2.48554054054054e+00 1.20076091004449e+01  4.76555833283489e-14
2.49875275275275e+00 1.21673088504084e+01  3.74963585573747e-14
2.51196496496497e+00 1.23291325877474e+01  2.94215158494138e-14
2.52517717717718e+00 1.24931085612372e+01  2.30211612655596e-14
2.53838938938939e+00 1.26592653953585e+01  1.79622591150928e-14
2.55160160160160e+00 1.28276320952943e+01  1.39749826832738e-14
2.56481381381381e+00 1.29982380519927e+01  1.08413398748653e-14
2.57802602602603e+00 1.31711130472982e+01  8.38572256528646e-15
2.59123823823824e+00 1.33462872591500e+01  6.46707765011908e-15
2.60445045045045e+00 1.35237912668503e+01  4.97244097321889e-15
2.61766266266266e+00 1.37036560564024e+01  3.81161303974229e-15
2.63087487487488e+00 1.38859130259195e+01  2.91278827564862e-15
2.64408708708709e+00 1.40705939911062e+01  2.21897813328801e-15
2.65729929929930e+00 1.42577311908119e+01  1.68509296431020e-15
2.67051151151151e+00 1.44473572926588e+01  1.27556881509658e-15
2.68372372372372e+00 1.46395053987448e+01  9.62443514228888e-16
2.69693593593594e+00 1.48342090514214e+01  7.23801994028356e-16
2.71014814814815e+00 1.50315022391494e+01  5.42524055575677e-16
2.72336036036036e+00 1.52314194024321e+01  4.05279041812991e-16
2.73657257257257e+00 1.54339954398272e+01  3.01721406791444e-16
2.74978478478478e+00 1.56392657140392e+01  2.23849192050826e-16
2.76299699699700e+00 1.58472660580921e+01  1.65494150500082e-16
2.77620920920921e+00 1.60580327815848e+01  1.21917889597420e-16
2.78942142142142e+00 1.62716026770297e+01  8.94930970584338e-17
2.80263363363363e+00 1.64880130262750e+01  6.54528060484745e-17
2.81584584584585e+00 1.67073016070128e+01  4.76938769707152e-17
2.82905805805806e+00 1.69295066993743e+01  3.46235246748097e-17
2.84227027027027e+00 1.71546670926116e+01  2.50398982234015e-17
2.85548248248248e+00 1.73828220918692e+01  1.80394994575801e-17
2.86869469469469e+00 1.76140115250452e+01  1.29456757124098e-17
2.88190690690691e+00 1.78482757497442e+01  9.25359785032355e-18
2.89511911911912e+00 1.80856556603218e+01  6.58808474921358e-18
2.90833133133133e+00 1.83261926950236e+01  4.67139992257503e-18
2.92154354354354e+00 1.85699288432190e+01  3.29875875068767e-18
2.93475575575576e+00 1.88169066527309e+01  2.31977395975297e-18
2.94796796796797e+00 1.90671692372630e+01  1.62445623793778e-18
2.96118018018018e+00 1.93207602839260e+01  1.13269470779532e-18
2.97439239239239e+00 1.95777240608643e+01  7.86384879882775e-19
2.98760460460460e+00 1.98381054249827e+01  5.43562422118949e-19
3.00081681681682e+00 2.01019498297778e+01  3.74050185592687e-19
3.01402902902903e+00 2.03693033332722e+01  2.56242003033006e-19
3.02724124124124e+00 2.06402126060544e+01  1.74736730776400e-19
3.04045345345345e+00 2.09147249394263e+01  1.18605434023959e-19
3.05366566566567e+00 2.11928882536583e+01  8.01279662722676e-20
3.06687787787788e+00 2.14747511063547e+01  5.38759629391351e-20
3.08009009009009e+00 2.17603627009299e+01  3.60503235224034e-20
3.09330230230230e+00 2.20497728951979e+01  2.40047849976078e-20
3.10651451451451e+00 2.23430322100755e+01  1.59049286623202e-20
3.11972672672673e+00 2.26401918384019e+01  1.04853031042649e-20
3.13293893893894e+00 2.29413036538743e+01  6.87725316238306e-21
3.14615115115115e+00 2.32464202201044e+01  4.48747628568899e-21
3.15936336336336e+00 2.35555947997932e+01  2.91279223879568e-21
3.17257557557558e+00 2.38688813640294e+01  1.88062518698286e-21
3.18578778778779e+00 2.41863346017104e+01  1.20765509744726e-21
3.19900000000000e+00 2.45080099290896e+01  7.71242164582441e-22
density.PCC>
openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Au_PBE13.vps
