***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # Lu_opt12.dat, Lu12a_1.pao # # # Lufcc_opt12.dat, Lu12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Lu12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Lu12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 71 max.occupied.N 6 total.electron 71.0 valence.electron 11.0 # # 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 70 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # 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 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 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-10891.4119815618924 (Hartree) NormRD=147562.2054237743432 SCF= 2 Eeigen=-9819.7342816864166 (Hartree) NormRD=136306.2583022085601 SCF= 3 Eeigen=-9817.8745117739436 (Hartree) NormRD=132594.0602943931590 SCF= 4 Eeigen=-10140.7122208283890 (Hartree) NormRD=32625.4972157087905 SCF= 5 Eeigen=-9054.5305835253512 (Hartree) NormRD=3634.2071882212485 SCF= 6 Eeigen=-9664.4047708303642 (Hartree) NormRD=676.8775911080688 SCF= 7 Eeigen=-8619.5593388018460 (Hartree) NormRD=272.4593643239020 SCF= 8 Eeigen=-10021.8818831786903 (Hartree) NormRD=239.9878674884326 SCF= 9 Eeigen=-8709.1094107234621 (Hartree) NormRD=222.1692491470286 SCF= 10 Eeigen=-9788.5011591190505 (Hartree) NormRD=214.1361272184062 SCF= 11 Eeigen=-8668.2127193027318 (Hartree) NormRD=224.5952704701135 SCF= 12 Eeigen=-9287.8769906246853 (Hartree) NormRD= 16.8965354997567 SCF= 13 Eeigen=-9032.5892290632037 (Hartree) NormRD= 4.7428232316771 SCF= 14 Eeigen=-8945.3113163770013 (Hartree) NormRD= 1.0957620549959 SCF= 15 Eeigen=-8945.7538003621867 (Hartree) NormRD= 0.4020264236379 SCF= 16 Eeigen=-8908.2659424147569 (Hartree) NormRD= 0.8725374830236 SCF= 17 Eeigen=-8927.7416737776712 (Hartree) NormRD= 0.0125787377551 SCF= 18 Eeigen=-8929.3410981724992 (Hartree) NormRD= 0.0018834564308 SCF= 19 Eeigen=-8929.5774436891188 (Hartree) NormRD= 0.0006534854709 SCF= 20 Eeigen=-8929.5153110601677 (Hartree) NormRD= 0.0001987316036 SCF= 21 Eeigen=-8929.4778754752533 (Hartree) NormRD= 0.0000314211122 SCF= 22 Eeigen=-8929.4843377513334 (Hartree) NormRD= 0.0000029784952 SCF= 23 Eeigen=-8929.4708745369862 (Hartree) NormRD= 0.0000004388421 SCF= 24 Eeigen=-8929.4930578008316 (Hartree) NormRD= 0.0000002770852 SCF= 25 Eeigen=-8929.4594877319560 (Hartree) NormRD= 0.0000006947774 SCF= 26 Eeigen=-8929.4752664510106 (Hartree) NormRD= 0.0000000484646 SCF= 27 Eeigen=-8929.4796567015837 (Hartree) NormRD= 0.0000000034776 SCF= 28 Eeigen=-8929.4806562758695 (Hartree) NormRD= 0.0000000009508 SCF= 29 Eeigen=-8929.4809102535291 (Hartree) NormRD= 0.0000000004351 SCF= 30 Eeigen=-8929.4809343167581 (Hartree) NormRD= 0.0000000002237 SCF= 31 Eeigen=-8929.4809539688977 (Hartree) NormRD= 0.0000000001716 SCF= 32 Eeigen=-8929.4809577321812 (Hartree) NormRD= 0.0000000001622 SCF= 33 Eeigen=-8929.4809583593033 (Hartree) NormRD= 0.0000000001607 SCF= 34 Eeigen=-8929.4809584828035 (Hartree) NormRD= 0.0000000001604 SCF= 35 Eeigen=-8929.4809586061820 (Hartree) NormRD= 0.0000000001601 SCF= 36 Eeigen=-8929.4809587294258 (Hartree) NormRD= 0.0000000001598 SCF= 37 Eeigen=-8929.4809588525568 (Hartree) NormRD= 0.0000000001595 SCF= 38 Eeigen=-8929.4809589755441 (Hartree) NormRD= 0.0000000001592 SCF= 39 Eeigen=-8929.4809590984642 (Hartree) NormRD= 0.0000000001589 SCF= 40 Eeigen=-8929.4809592211859 (Hartree) NormRD= 0.0000000001586 SCF= 41 Eeigen=-8929.4809593438440 (Hartree) NormRD= 0.0000000001583 SCF= 42 Eeigen=-8929.4809594663711 (Hartree) NormRD= 0.0000000001580 SCF= 43 Eeigen=-8929.4809595887709 (Hartree) NormRD= 0.0000000001577 SCF= 44 Eeigen=-8929.4809597110579 (Hartree) NormRD= 0.0000000001574 SCF= 45 Eeigen=-8929.4809598332249 (Hartree) NormRD= 0.0000000001571 SCF= 46 Eeigen=-8929.4809599552664 (Hartree) NormRD= 0.0000000001568 SCF= 47 Eeigen=-8929.4809600772132 (Hartree) NormRD= 0.0000000001565 SCF= 48 Eeigen=-8929.4809601989946 (Hartree) NormRD= 0.0000000001562 SCF= 49 Eeigen=-8929.4809603207032 (Hartree) NormRD= 0.0000000001559 SCF= 50 Eeigen=-8929.4809604422589 (Hartree) NormRD= 0.0000000001556 SCF= 51 Eeigen=-8929.4809605637074 (Hartree) NormRD= 0.0000000001553 SCF= 52 Eeigen=-8929.4809606850358 (Hartree) NormRD= 0.0000000001550 SCF= 53 Eeigen=-8929.4809608062515 (Hartree) NormRD= 0.0000000001548 SCF= 54 Eeigen=-8929.4809609273470 (Hartree) NormRD= 0.0000000001545 SCF= 55 Eeigen=-8929.4809610483117 (Hartree) NormRD= 0.0000000001542 SCF= 56 Eeigen=-8929.4809611691617 (Hartree) NormRD= 0.0000000001539 SCF= 57 Eeigen=-8929.4809612899226 (Hartree) NormRD= 0.0000000001536 SCF= 58 Eeigen=-8929.4809614105779 (Hartree) NormRD= 0.0000000001533 SCF= 59 Eeigen=-8929.4809615310714 (Hartree) NormRD= 0.0000000001530 SCF= 60 Eeigen=-8929.4809616514722 (Hartree) NormRD= 0.0000000001527 SCF= 61 Eeigen=-8929.4809617717674 (Hartree) NormRD= 0.0000000001524 SCF= 62 Eeigen=-8929.4809618919226 (Hartree) NormRD= 0.0000000001521 SCF= 63 Eeigen=-8929.4809620119813 (Hartree) NormRD= 0.0000000001519 SCF= 64 Eeigen=-8929.4809621318909 (Hartree) NormRD= 0.0000000001516 SCF= 65 Eeigen=-8929.4809622517150 (Hartree) NormRD= 0.0000000001513 SCF= 66 Eeigen=-8929.4809623714063 (Hartree) NormRD= 0.0000000001510 SCF= 67 Eeigen=-8929.4809624909922 (Hartree) NormRD= 0.0000000001507 SCF= 68 Eeigen=-8929.4809626104470 (Hartree) NormRD= 0.0000000001504 SCF= 69 Eeigen=-8929.4809627298109 (Hartree) NormRD= 0.0000000001502 SCF= 70 Eeigen=-8929.4809628490020 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2320.0148677823809 n= 2 l= 0 -394.8616977792690 n= 2 l= 1 -347.5984986590713 n= 3 l= 0 -89.4867392864059 n= 3 l= 1 -75.2873308219383 n= 3 l= 2 -58.1689619653448 n= 4 l= 0 -17.8113150100631 n= 4 l= 1 -13.1472948727493 n= 4 l= 2 -7.0443445680330 n= 4 l= 3 -0.3538476941295 n= 5 l= 0 -2.2376362952103 n= 5 l= 1 -1.1612591387420 n= 5 l= 2 -0.0631846608181 n= 6 l= 0 -0.1700159374651 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8929.4809628490020 Ekin = 16052.8326380986837 EHart = 5719.0530540039645 Exc = -298.0743413203857 Eec = -36032.9354691081899 Etot = Ekin + EHart + Exc + Eec Etot = -14559.1241183259281 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -2.23765940178960 l mu 0 1 -0.17279752637746 l mu 0 2 -0.14797080900628 l mu 0 3 0.04122441757344 l mu 0 4 0.31668187286237 l mu 0 5 0.68465911570866 l mu 0 6 1.13809624404006 l mu 0 7 1.67307372114474 l mu 0 8 2.28645954586279 l mu 0 9 2.97535820403899 l mu 0 10 3.73703945437400 l mu 0 11 4.56882621398581 l mu 0 12 5.46804955030137 l mu 0 13 6.43231161174519 l mu 0 14 7.46008976799038 l mu 1 0 -1.16127441578214 l mu 1 1 -0.32096308009378 l mu 1 2 -0.08014514009310 l mu 1 3 0.12424522535290 l mu 1 4 0.42072850226481 l mu 1 5 0.80640252372625 l mu 1 6 1.27607563650450 l mu 1 7 1.82659520184342 l mu 1 8 2.45563569059675 l mu 1 9 3.16108814751899 l mu 1 10 3.94102961343448 l mu 1 11 4.79379571816362 l mu 1 12 5.71795036155308 l mu 1 13 6.71225877272624 l mu 1 14 7.77575721224386 l mu 2 0 -0.06317629886744 l mu 2 1 -0.11758865653363 l mu 2 2 0.04195507826850 l mu 2 3 0.28508978228133 l mu 2 4 0.61502870505740 l mu 2 5 1.02636475939648 l mu 2 6 1.51670161445382 l mu 2 7 2.08410534775394 l mu 2 8 2.72713695745417 l mu 2 9 3.44460735913591 l mu 2 10 4.23541124760091 l mu 2 11 5.09871097850309 l mu 2 12 6.03411162488339 l mu 2 13 7.04159811584682 l mu 2 14 8.12131183348938 l mu 3 0 -0.04150115488467 l mu 3 1 0.09367600873920 l mu 3 2 0.30989394011116 l mu 3 3 0.59972335571237 l mu 3 4 0.96086399508961 l mu 3 5 1.39359925351620 l mu 3 6 1.89843042598169 l mu 3 7 2.47844182552558 l mu 3 8 3.13725413911000 l mu 3 9 3.87648153508861 l mu 3 10 4.69502221977158 l mu 3 11 5.58994853772907 l mu 3 12 6.55806288274864 l mu 3 13 7.59732072309058 l mu 3 14 8.70747266664278 l mu 4 0 0.06008136722317 l mu 4 1 0.24859691469351 l mu 4 2 0.51457953785065 l mu 4 3 0.86158838315631 l mu 4 4 1.28656746274780 l mu 4 5 1.78875453411692 l mu 4 6 2.36627160045203 l mu 4 7 3.01492726987033 l mu 4 8 3.72980801267837 l mu 4 9 4.50809052006688 l mu 4 10 5.35166656737988 l mu 4 11 6.26613846679521 l mu 4 12 7.25637798091839 l mu 4 13 8.32386285753215 l mu 4 14 9.46762355873143 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15