openmx-data 3.7.6-2 / usr / share / openmx / DFT_DATA13 / VPS / I_PBE13.vps

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

#
# File Name
#

System.CurrrentDir    ./             # default=./
System.Name           I_PBE13
Log.print             OFF            # ON|OFF

System.UseRestartfile  yes           # NO|YES, default=NO
System.Restartfile    I_PBE13        # default=null

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies             53
max.occupied.N           5
total.electron        53.0
valence.electron       7.0 
<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  5.0   0.0  0.0  0.0
occupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin             -9.5           # 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              5
<pseudo.NandL
 0  4  3  2.20  0.9  
 1  5  0  2.00  0.0  
 2  5  1  1.80  0.0
 3  5  2  2.20  0.7
 4  6  0  2.40 -0.5  
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           1.40          # 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  3.0 3.0 
 1  3.0 3.0 
 2  3.0 3.0 
 3  3.0 3.0 
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              0.3           # 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      7.0           # default=5.0 (Bohr)
height.of.wall     30000.0           # 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
PAO.potential.charge  1.0            # default=0.0









*****************************************************
    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     -1208.8660508447410    -1208.8660508447410
 n=  2  l=  0      -186.6081375879276     -186.6081375879276
 n=  2  l=  1      -164.1842886611979     -175.1269432249233
 n=  3  l=  0       -37.6350913809721      -37.6350913809721
 n=  3  l=  1       -30.8202947791164      -32.8786765943425
 n=  3  l=  2       -21.9817019971250      -22.4140439319431
 n=  4  l=  0        -6.5967814670969       -6.5967814670969
 n=  4  l=  1        -4.5362235057168       -4.9365680802645
 n=  4  l=  2        -1.8019801615730       -1.8645070235206
 n=  5  l=  0        -0.6320667804342       -0.6320667804342
 n=  5  l=  1        -0.2447930937887       -0.2811365596192


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

 Eeigen =    -4359.7512303633566
 Ekin   =     7580.7973927626053
 EHart  =     2825.0954801921266
 Exc    =     -180.4556717955898
 Eec    =   -17356.2848978297334
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =    -7130.8476966705912


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

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons =    1.1977519695    1.1977519695
<VPS> L=0, dif of log deris for semi local    =    9.4961718202    9.4961718202
<VPS> L=1, dif of log deris for all electrons =  208.7105818355  409.3416330985
<VPS> L=1, dif of log deris for semi local    =  358.3943896197 1591.6251273186
<VPS> L=2, dif of log deris for all electrons =  131.1823515688 303752.8004877139
<VPS> L=2, dif of log deris for semi local    =    2.0606138855 644699.8151820670
<VPS> L=3, dif of log deris for all electrons = 234224.0684198279    6.2169256410
<VPS> L=3, dif of log deris for semi local    = 265886.7353963570    4.7734597349

<project.energies
14
 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
 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
-9.50000000000000e+00 7.48518298877006e-05  -1.09945287416829e+01   9.82209471989561e-02 9.82209471989561e-02  2.98112742907219e+00 2.98112742907219e+00  3.15801993636515e-04 3.33112290183914e-04  8.10751058015904e-04 8.97279702021967e-04  1.37181872896469e-03 1.50596216569499e-03  1.93443265303548e-03 2.11480188781351e-03  2.17228288369066e-08 2.22763606401444e-08  9.56085830286647e-08 9.76255383641196e-08  2.06145192901207e-07 2.06351356787195e-07  3.44775686227440e-07 3.46231718889640e-07  -9.52017878326528e-12 -9.66120372523237e-12  2.02051599501949e-11 2.04939147747099e-11  1.12432894165496e-11 1.12332048193202e-11  1.72644678587180e-11 1.78213610149361e-11
-9.47455110220441e+00 7.67811721468014e-05  -1.09945287416829e+01   9.82208869455932e-02 9.82208869455932e-02  2.98112743066224e+00 2.98112743066224e+00  3.23941943340007e-04 3.41698421205810e-04  8.31648560147033e-04 9.20407522017117e-04  1.40717802271300e-03 1.54477907174399e-03  1.98429359383527e-03 2.16931193333803e-03  2.28570938730927e-08 2.34395285315305e-08  1.00600818326839e-07 1.02723089685260e-07  2.16909135593811e-07 2.17126064400864e-07  3.62778268177822e-07 3.64310328093846e-07  -1.02754784249607e-11 -1.04276918215126e-11  2.18081708197102e-11 2.21198345013038e-11  1.21352949829033e-11 1.21244103069109e-11  1.86341738989136e-11 1.92352491246641e-11
-9.44910220440882e+00 7.87602441394082e-05  -1.09945287416829e+01   9.82208235458670e-02 9.82208235458670e-02  2.98112743233542e+00 2.98112743233542e+00  3.32291704198005e-04 3.50505863923921e-04  8.53084705538906e-04 9.44131472802940e-04  1.44344871942122e-03 1.58459650239562e-03  2.03543972458836e-03 2.22522700175704e-03  2.40505849510430e-08 2.46634316373042e-08  1.05853724920422e-07 1.08086811414546e-07  2.28235121282882e-07 2.28463377105328e-07  3.81720861181444e-07 3.83332918141077e-07  -1.10907010531633e-11 -1.12549905594425e-11  2.35383592931616e-11 2.38747493451142e-11  1.30980693336706e-11 1.30863211032981e-11  2.01125479060617e-11 2.07613104612522e-11
-9.42365330661323e+00 8.07903276735478e-05  -1.09945287416829e+01   9.82207568354151e-02 9.82207568354151e-02  2.98112743409608e+00 2.98112743409608e+00  3.40856684194779e-04 3.59540322754687e-04  8.75073377982837e-04 9.68466919940071e-04  1.48065431094278e-03 1.62544024665745e-03  2.08790417168938e-03 2.28258330821817e-03  2.53063945790218e-08 2.59512412677035e-08  1.11380913851307e-07 1.13730601731959e-07  2.40152497237989e-07 2.40392671520128e-07  4.01652548240799e-07 4.03348779317817e-07  -1.19706007602731e-11 -1.21479244550576e-11  2.54058152227968e-11 2.57688933539060e-11  1.41372270311370e-11 1.41245467348206e-11  2.17082112387630e-11 2.24084444790770e-11
-9.39820440881764e+00 8.28727375964719e-05  -1.09945287416829e+01   9.82206866414441e-02 9.82206866414441e-02  2.98112743594877e+00 2.98112743594877e+00  3.49642430708006e-04 3.68807649148654e-04  8.97628819131571e-04 9.93429625043925e-04  1.51881889464494e-03 1.66733675826122e-03  2.14172091538171e-03 2.34141800133198e-03  2.66277767416803e-08 2.73062943240259e-08  1.17196706866639e-07 1.19669084515746e-07  2.52692143106507e-07 2.52944858175142e-07  4.22624975244295e-07 4.24409775619870e-07  -1.29203088127207e-11 -1.31117007856028e-11  2.74214289565039e-11 2.78133125110817e-11  1.52588280784646e-11 1.52451417691581e-11  2.34304692458104e-11 2.41862566859101e-11
-9.37275551102204e+00 8.50088226462580e-05  -1.09945287416829e+01   9.82206127821130e-02 9.82206127821130e-02  2.98112743789828e+00 2.98112743789828e+00  3.58654634101711e-04 3.78313845380347e-04  9.20765637723355e-04 1.01903575599322e-03  1.55796718901634e-03 1.71031317279652e-03  2.19692481176606e-03 2.40176918723260e-03  2.80181553316014e-08 2.87321019450221e-08  1.23316173528534e-07 1.25917647235009e-07  2.65886550927270e-07 2.66152461604240e-07  4.44692484788249e-07 4.46570479139517e-07  -1.39453635747114e-11 -1.41519399565455e-11  2.95969548464956e-11 3.00199291519774e-11  1.64694132595031e-11 1.64546411234447e-11  2.52893655317126e-11 2.61051146588637e-11
-9.34730661322645e+00 8.71999663253623e-05  -1.09945287416829e+01   9.82205350659534e-02 9.82205350659534e-02  2.98112743994968e+00 2.98112743994968e+00  3.67899131411804e-04 3.88065068435833e-04  9.44498819043734e-04 1.04530189740161e-03  1.59812454967660e-03 1.75439732528591e-03  2.25355161537601e-03 2.46367595425835e-03  2.94811330211009e-08 3.02323586047650e-08  1.29755170261497e-07 1.32492480820860e-07  2.79769909322134e-07 2.80049704621067e-07  4.67912256986427e-07 4.69888311469689e-07  -1.50517428060214e-11 -1.52747082778073e-11  3.19450797965653e-11 3.24016114907371e-11  1.77760422823444e-11 1.77600981736110e-11  2.72957405274695e-11 2.81762085044597e-11
-9.32185771543086e+00 8.94475877966888e-05  -1.09945287416829e+01   9.82204532915898e-02 9.82204532915898e-02  2.98112744210827e+00 2.98112744210827e+00  3.77381910126616e-04 3.98067634000487e-04  9.68843734631236e-04 1.07224506135922e-03  1.63931698579874e-03 1.79961776821323e-03  2.31163800233560e-03 2.52717839826846e-03  3.10205005972727e-08 3.18109516855664e-08  1.36530381438712e-07 1.39410621619471e-07  2.94378192083648e-07 2.94672596995293e-07  4.92344457631965e-07 4.94423692491623e-07  -1.62458985221940e-11 -1.64865533403535e-11  3.44794972476564e-11 3.49722486632205e-11  1.91863349490628e-11 1.91691258871967e-11  2.94612947081617e-11 3.04116161154043e-11
-9.29640881763527e+00 9.17531428027547e-05  -1.09945287416829e+01   9.82203672471797e-02 9.82203672471797e-02  2.98112744437966e+00 2.98112744437966e+00  3.87109112064890e-04 4.08328020549545e-04  9.93816152233237e-04 1.09988269845106e-03  1.68157117695479e-03 1.84600379001646e-03  2.37122159411372e-03 2.59231764861243e-03  3.26402467844665e-08 3.34719715507471e-08  1.43659362613662e-07 1.46689995535708e-07  3.09749251388353e-07 3.10059028759147e-07  5.18052394095662e-07 5.20240196931521e-07  -1.75347946204293e-11 -1.77945421994458e-11  3.72149870332024e-11 3.77468317235678e-11  2.07085155917251e-11 2.06899412195049e-11  3.17986568260123e-11 3.28243736046181e-11
-9.27095991983968e+00 9.41181246085469e-05  -1.09945287416829e+01   9.82202767097526e-02 9.82202767097526e-02  2.98112744676973e+00 2.98112744676973e+00  3.97087037353712e-04 4.18852873544084e-04  1.01943224601842e-03 1.12823270905946e-03  1.72491449039564e-03 1.89358543405730e-03  2.43234098189082e-03 2.65913589476877e-03  3.43445685796492e-08 3.52197221433594e-08  1.51160586009111e-07 1.54349464481744e-07  3.25922915877244e-07 3.26248868385961e-07  5.45102679364528e-07 5.47404719091855e-07  -1.89259474905874e-11 -1.92063025872258e-11  4.01675015699249e-11 4.07415410667616e-11  2.23514610338071e-11 2.23314130319991e-11  3.43214575568342e-11 3.54285513272660e-11
-9.24551102204409e+00 9.65440649686826e-05  -1.09945287416829e+01   9.82201814446223e-02 9.82201814446223e-02  2.98112744928468e+00 2.98112744928468e+00  4.07322148508991e-04 4.29649009735173e-04  1.04570860705249e-03 1.15731345495780e-03  1.76937499877634e-03 1.94239351807971e-03  2.49503575155370e-03 2.72767641367031e-03  3.61378821274314e-08 3.70587321383267e-08  1.59053488381305e-07 1.62408875251001e-07  3.42941093857541e-07 3.43284066095160e-07  5.73565404645671e-07 5.75987646184190e-07  -2.04274698481349e-11 -2.07300673949717e-11  4.33542588867275e-11 4.39738407870102e-11  2.41247523567118e-11 2.41031138123900e-11  3.70444089893462e-11 3.82393359341292e-11
-9.22006212424850e+00 9.90325351194979e-05  -1.09945287416829e+01   9.82200812051252e-02 9.82200812051252e-02  2.98112745193102e+00 2.98112745193102e+00  4.17821074621105e-04 4.40723421578951e-04  1.07266225404388e-03 1.18714377120308e-03  1.81498149833819e-03 1.99245965416997e-03  2.55934650933460e-03 2.79798359773387e-03  3.80248341629364e-08 3.89937666768947e-08  1.67358521383415e-07 1.70889110944066e-07  3.60847881893178e-07 3.61208762551344e-07  6.03514320982753e-07 6.06063040712629e-07  -2.20481180446523e-11 -2.23747226844284e-11  4.67938430341929e-11 4.74625805222117e-11  2.60387307732706e-11 2.60153754980222e-11  3.99833904209054e-11 4.12731189348189e-11
-9.19461322645291e+00 1.01585146796708e-04  -1.09945287416829e+01   9.82199757313301e-02 9.82199757313301e-02  2.98112745471561e+00 2.98112745471561e+00  4.28590615648440e-04 4.52083281765510e-04  1.10031064436648e-03 1.21774297833507e-03  1.86176352755951e-03 2.04381626923127e-03  2.62531490811099e-03 2.87010298361245e-03  4.00103140521630e-08 4.10298397138019e-08  1.76097204558732e-07 1.79812145079820e-07  3.79689679065369e-07 3.80069403239136e-07  6.35027030355608e-07 6.37708832380465e-07  -2.37973431318020e-11 -2.41498595081993e-11  5.05063124602396e-11 5.12281053784220e-11  2.81045579340660e-11 2.80793497281037e-11  4.31555409599941e-11 4.45475922873025e-11
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3.12265330661323e+00 2.27065472182622e+01  -3.08281128487504e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -2.59733776944356e-15 -8.86894667976808e-16  4.84273264140879e-15 1.46036596494702e-15  -7.32253036291831e-15 -2.12701136142952e-15  1.04451138227829e-14 2.92133779200703e-15  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
3.14810220440882e+00 2.32918194978068e+01  -3.00534700644911e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.64191785256827e-15 -5.44473373347887e-16  3.06135354061970e-15 8.96533051474268e-16  -4.62896796139820e-15 -1.30579322671536e-15  6.60292205208184e-15 1.79343804588901e-15  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
3.17355110220441e+00 2.38921774545313e+01  -2.92982923521025e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -1.02664021627254e-15 -3.30358542270517e-16  1.91416924734023e-15 5.43970314051204e-16  -2.89434983481681e-15 -7.92288416075039e-16  4.12860199050890e-15 1.08816630293311e-15  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  -2.85620905973056e-01   0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00  -6.35029238481728e-16 -1.98131481375455e-16  1.18401112660136e-15 3.26244459652228e-16  -1.79030271847962e-15 -4.75172448571593e-16  2.55375050860639e-15 6.52624266412363e-16  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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2.56277755511022e+00 1.29717972059655e+01  6.78078147818187e-15
2.58822645290581e+00 1.33061515773082e+01  3.97063132351326e-15
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2.66457314629258e+00 1.43618178422284e+01  7.40576969230236e-16
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2.71547094188377e+00 1.51117251406767e+01  2.26671675340273e-16
2.74091983967936e+00 1.55012371935626e+01  1.22887331171414e-16
2.76636873747495e+00 1.59007891087362e+01  6.56984975064521e-17
2.79181763527054e+00 1.63106396685229e+01  3.46251975929172e-17
2.81726653306613e+00 1.67310543254880e+01  1.79830362389031e-17
2.84271543086172e+00 1.71623053743656e+01  9.20043791961236e-18
2.86816432865731e+00 1.76046721284186e+01  4.63516036162590e-18
2.89361322645291e+00 1.80584411003453e+01  2.29859831422332e-18
2.91906212424850e+00 1.85239061878475e+01  1.12157895845905e-18
2.94451102204409e+00 1.90013688639832e+01  5.38253041298430e-19
2.96995991983968e+00 1.94911383724246e+01  2.53950649753729e-19
2.99540881763527e+00 1.99935319277501e+01  1.17741461983822e-19
3.02085771543086e+00 2.05088749208975e+01  5.36206792193798e-20
3.04630661322645e+00 2.10375011299142e+01  2.39749381557444e-20
3.07175551102204e+00 2.15797529361388e+01  1.05195568927069e-20
3.09720440881763e+00 2.21359815459552e+01  4.52725892556913e-21
3.12265330661323e+00 2.27065472182622e+01  1.91002785153219e-21
3.14810220440882e+00 2.32918194978068e+01  7.89498762123552e-22
3.17355110220441e+00 2.38921774545313e+01  3.19485503385744e-22
3.19900000000000e+00 2.45080099290896e+01  1.26437772138990e-22
density.PCC>