openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / Pd_CA13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name            Pd_CA13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile     Pd_CA13      # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             46
max.occupied.N           5
total.electron        46.0
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   9.0  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              3.2           # 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  0.400         # 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  4  1  1.10   0.0 
 1  4  2  1.60   0.0
 2  4  3  1.40   1.7
 3  5  0  2.50   0.0
 4  5  1  2.80   0.7
 5  6  0  3.00  -0.2
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           1.60          # 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  3.0 3.0
 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              0.25          # default=1.0     
pcc.ratio.origin       5.5           # 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     3200            # 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      -885.8335596370168     -885.8335596370168
 n=  2  l=  0      -129.3623189459891     -129.3623189459891
 n=  2  l=  1      -114.2060443534210     -120.0426571132226
 n=  3  l=  0       -23.3964197271095      -23.3964197271095
 n=  3  l=  1       -18.7042730896109      -19.7213447373419
 n=  3  l=  2       -11.9739120220320      -12.1766068896927
 n=  4  l=  0        -3.2510668924936       -3.2510668924936
 n=  4  l=  1        -1.9458296353797       -2.1117726270394
 n=  4  l=  2        -0.2443029917402       -0.2615637385671
 n=  5  l=  0        -0.1712751172935       -0.1712751172935


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

 Eeigen =    -3037.0827650355636
 Ekin   =     5285.8393669637344
 EHart  =     2057.2812861498528
 Exc    =     -139.5688490473223
 Eec    =   -12252.4287737026880
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -5048.8769696364234


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =   20.2025670444   20.2025670444
<VPS> L=0, dif of log deris for semi local    = 1203.6006636963 1203.6006636963
<VPS> L=1, dif of log deris for all electrons = 38691.5394302752 11930.0692143853
<VPS> L=1, dif of log deris for semi local    = 23710.7804318783 4077.1429224596
<VPS> L=2, dif of log deris for all electrons =    0.0201128661    0.0206177429
<VPS> L=2, dif of log deris for semi local    =    0.0109735717    0.0079044838
<VPS> L=3, dif of log deris for all electrons = 115314.6901465083 128299.3989289451
<VPS> L=3, dif of log deris for semi local    = 48436.7277362455 179534.3040256544

<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
 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  -1.99996225509733e+01   2.52773263116297e+00 2.52773263116297e+00  1.85654986505066e+00 1.85654986505066e+00  -2.40435353735998e-03 -1.98056313919930e-03  -6.37344972323154e-03 -8.05075076160615e-03  -3.39552851362771e-07 -3.52673649903082e-07  6.57121630031696e-07 6.81496793466737e-07  -1.02008979137043e-06 -1.05737138470244e-06  -2.73257402387059e-10 -2.74326178663376e-10  6.59115059208698e-10 6.61309538721039e-10  -1.17401177938717e-09 -1.17764714691662e-09
-8.97555310621243e+00 1.26463970795229e-04  -1.99996225509733e+01   2.52773265428114e+00 2.52773265428114e+00  1.85654986588761e+00 1.85654986588761e+00  -2.46385688542004e-03 -2.02957845066372e-03  -6.53118092847477e-03 -8.24999209482826e-03  -3.56567440281533e-07 -3.70345706403364e-07  6.90049212008659e-07 7.15645785840219e-07  -1.07120527506487e-06 -1.11035500461764e-06  -2.94051492376994e-10 -2.95201599404541e-10  7.09271789548641e-10 7.11633262538325e-10  -1.26335064571341e-09 -1.26726265408680e-09
-8.95110621242485e+00 1.29593722538150e-04  -1.99996225509733e+01   2.52773267855782e+00 2.52773267855782e+00  1.85654986676649e+00 1.85654986676649e+00  -2.52483283240227e-03 -2.07980680133650e-03  -6.69281569175929e-03 -8.45416428561922e-03  -3.74434609959240e-07 -3.88903288578555e-07  7.24626755831782e-07 7.51505943477305e-07  -1.12488209461875e-06 -1.16599357046905e-06  -3.16427951827390e-10 -3.17665578638459e-10  7.63245300438536e-10 7.65786474620715e-10  -1.35948793857941e-09 -1.36369763935571e-09
-8.92665931863727e+00 1.32800929906659e-04  -1.99996225509733e+01   2.52773270405109e+00 2.52773270405109e+00  1.85654986768941e+00 1.85654986768941e+00  -2.58731782243379e-03 -2.13127821171630e-03  -6.85845061896112e-03 -8.66338936362675e-03  -3.93197082198398e-07 -4.08390769061466e-07  7.60936939114788e-07 7.89163010821697e-07  -1.18124859550277e-06 -1.22442011841627e-06  -3.40507194424160e-10 -3.41839001018276e-10  8.21326037709682e-10 8.24060587819409e-10  -1.46294099834980e-09 -1.46747104504995e-09
-8.90221242484970e+00 1.36087509785682e-04  -1.99996225509733e+01   2.52773273082184e+00 2.52773273082184e+00  1.85654986865864e+00 1.85654986865864e+00  -2.65134920156713e-03 -2.18402344525408e-03  -7.02818470677189e-03 -8.87779237850514e-03  -4.12899719539696e-07 -4.28854743944210e-07  7.99066582347077e-07 8.28707028867943e-07  -1.24043955442420e-06 -1.28577435090022e-06  -3.66418796981847e-10 -3.67851950164992e-10  8.83826549269914e-10 8.86769190649521e-10  -1.57426653347451e-09 -1.57914130348601e-09
-8.87776553106212e+00 1.39455426499535e-04  -1.99996225509733e+01   2.52773275893416e+00 2.52773275893416e+00  1.85654986967642e+00 1.85654986967642e+00  -2.71696524010123e-03 -2.23807402673982e-03  -7.20211940186693e-03 -9.09750147465463e-03  -4.33589632531807e-07 -4.50344144193056e-07  8.39106856488215e-07 8.70232550456381e-07  -1.30259650158833e-06 -1.35020297068245e-06  -3.94302196730804e-10 -3.95844408681900e-10  9.51083167006715e-10 9.54249734792968e-10  -1.69406361628444e-09 -1.69930934204257e-09
-8.85331863727455e+00 1.42906692985967e-04  -1.99996225509733e+01   2.52773278845511e+00 2.52773278845511e+00  1.85654987074522e+00 1.85654987074522e+00  -2.78420515545486e-03 -2.29346226114427e-03  -7.38035866153763e-03 -9.32264796781044e-03  -4.55316292376327e-07 -4.72910352646127e-07  8.81153500964658e-07 9.13838866356206e-07  -1.36786805910789e-06 -1.41786003162249e-06  -4.24307441665849e-10 -4.25967011438037e-10  1.02345781667814e-09 1.02686535101531e-09  -1.82297690675823e-09 -1.82862181690969e-09
-8.82887174348697e+00 1.46443371999250e-04  -1.99996225509733e+01   2.52773281945530e+00 2.52773281945530e+00  1.85654987186754e+00 1.85654987186754e+00  -2.85310913560607e-03 -2.35022125292696e-03  -7.56300901582437e-03 -9.55336642352708e-03  -4.78131649217223e-07 -4.96607326873715e-07  9.25307052590056e-07 9.59630242677305e-07  -1.43641029636986e-06 -1.48890730703238e-06  -4.56595997994251e-10 -4.58381856174299e-10  1.10133996553111e-09 1.10500680326849e-09  -1.96170012160815e-09 -1.96777459291691e-09
-8.80442484969940e+00 1.50067577343047e-04  -1.99996225509733e+01   2.52773285200900e+00 2.52773285200900e+00  1.85654987304618e+00 1.85654987304618e+00  -2.92371836311181e-03 -2.40838492582212e-03  -7.75017963118699e-03 -9.78979473760510e-03  -5.02090256357620e-07 -5.21491728194979e-07  9.71673085956467e-07 1.00771617017850e-06  -1.50838710320923e-06 -1.56351467648897e-06  -4.91341619028121e-10 -4.93263375794271e-10  1.18514871812772e-09 1.18909459149510e-09  -2.11097976735322e-09 -2.11751648816592e-09
-8.77997795591182e+00 1.53781475133792e-04  -1.99996225509733e+01   2.52773288619402e+00 2.52773288619402e+00  1.85654987428383e+00 1.85654987428383e+00  -2.99607503972187e-03 -2.46798804311414e-03  -7.94198237575111e-03 -1.00320742185082e-02  -5.27249400700924e-07 -5.47623057159496e-07  1.02036246587124e-06 1.05821162606830e-06  -1.58397058178193e-06 -1.64186053202883e-06  -5.28731280196932e-10 -5.30799277033821e-10  1.27533507165769e-09 1.27958121444966e-09  -2.27161915746808e-09 -2.27865330361867e-09
-8.75553106212425e+00 1.57587285095337e-04  -1.99996225509733e+01   2.52773292209201e+00 2.52773292209201e+00  1.85654987558358e+00 1.85654987558358e+00  -3.07022241160209e-03 -2.52906622841502e-03  -8.13853188616910e-03 -1.02803496718201e-02  -5.53669239728204e-07 -5.75063795817636e-07  1.07149161244323e-06 1.11123734892416e-06  -1.66334145807417e-06 -1.72413220469703e-06  -5.68966185211752e-10 -5.71191550560674e-10  1.37238434287346e-09 1.37695360471414e-09  -2.44448273522509e-09 -2.45205215932531e-09
-8.73108416833667e+00 1.61487281885631e-04  -1.99996225509733e+01   2.52773295978889e+00 2.52773295978889e+00  1.85654987694845e+00 1.85654987694845e+00  -3.14620479518170e-03 -2.59165598695581e-03  -8.33994563613563e-03 -1.05347694867911e-02  -5.81412945339323e-07 -6.03879557119922e-07  1.12518277945216e-06 1.16692012738762e-06  -1.74668951403187e-06 -1.81052641246992e-06  -6.12262848795576e-10 -6.14657557939569e-10  1.47681877970789e-09 1.48173574901071e-09  -2.63050072549183e-09 -2.63864616062613e-09
-8.70663727454910e+00 1.65483796456247e-04  -1.99996225509733e+01   2.52773299937474e+00 2.52773299937474e+00  1.85654987838165e+00 1.85654987838165e+00  -3.22406760364043e-03 -2.65579472740500e-03  -8.54634400659895e-03 -1.07954857250272e-02  -6.10546854901779e-07 -6.34139241802596e-07  1.18156434666662e-06 1.22539310332554e-06  -1.83421404134356e-06 -1.90124973062252e-06  -6.58854261806232e-10 -6.61431201312248e-10  1.58920037162820e-09 1.59449150791276e-09  -2.83067414051666e-09 -2.83943941943765e-09
-8.68219038076152e+00 1.69579217445540e-04  -1.99996225509733e+01   2.52773304094424e+00 2.52773304094424e+00  1.85654987988677e+00 1.85654987988677e+00  -3.30385737405103e-03 -2.72152078422709e-03  -8.75785035770969e-03 -1.10626542113734e-02  -6.41140629868404e-07 -6.65915203134539e-07  1.24077112680990e-06 1.28679609018244e-06  -1.92612431796175e-06 -1.99651908566551e-06  -7.08991145021700e-10 -7.11764182086625e-10  1.71013387384968e-09 1.71582765012734e-09  -3.04608016663965e-09 -3.05551245764377e-09
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Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
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2.46559318637275e+00 1.17704621593069e+01  1.86975563654742e-13
2.49004008016032e+00 1.20617595480132e+01  1.26127066160303e-13
2.51448697394790e+00 1.23602660137734e+01  8.43511113467619e-14
2.53893386773547e+00 1.26661599680460e+01  5.59178674321857e-14
2.56338076152305e+00 1.29796242376465e+01  3.67369915105157e-14
2.58782765531062e+00 1.33008461740193e+01  2.39146081064681e-14
2.61227454909820e+00 1.36300177652139e+01  1.54219957518962e-14
2.63672144288577e+00 1.39673357506328e+01  9.85017103271963e-15
2.66116833667335e+00 1.43130017386184e+01  6.22986013158766e-15
2.68561523046092e+00 1.46672223269502e+01  3.90073714456102e-15
2.71006212424850e+00 1.50302092263250e+01  2.41739957682175e-15
2.73450901803607e+00 1.54021793868913e+01  1.48244961294119e-15
2.75895591182365e+00 1.57833551279168e+01  8.99361608311471e-16
2.78340280561122e+00 1.61739642706641e+01  5.39636741602449e-16
2.80784969939880e+00 1.65742402745547e+01  3.20160624783556e-16
2.83229659318637e+00 1.69844223767035e+01  1.87765842149410e-16
2.85674348697395e+00 1.74047557349061e+01  1.08824585412047e-16
2.88119038076152e+00 1.78354915741645e+01  6.23124925047418e-17
2.90563727454910e+00 1.82768873368397e+01  3.52397772448883e-17
2.93008416833667e+00 1.87292068365197e+01  1.96774883726852e-17
2.95453106212425e+00 1.91927204156958e+01  1.08454964746810e-17
2.97897795591182e+00 1.96677051073412e+01  5.89838935486581e-18
3.00342484969940e+00 2.01544448004876e+01  3.16430800756647e-18
3.02787174348697e+00 2.06532304099010e+01  1.67393477613569e-18
3.05231863727455e+00 2.11643600499547e+01  8.72894882640793e-19
3.07676553106212e+00 2.16881392128074e+01  4.48532701289798e-19
3.10121242484970e+00 2.22248809509891e+01  2.27026223189690e-19
3.12565931863728e+00 2.27749060645070e+01  1.13147378211228e-19
3.15010621242485e+00 2.33385432925810e+01  5.55049936017319e-20
3.17455310621243e+00 2.39161295101248e+01  2.67900658151049e-20
3.19900000000000e+00 2.45080099290896e+01  1.27176206767983e-20
density.PCC>