***************************************************** ***************************************************** 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 # # Sm_opt10.dat, Sm10a_1.pao # # # Smfcc_opt10.dat, Sm10b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 valence.electron 16.0 # # 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 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 0.700 # 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 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 2.50 # 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 100 # 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 0.3 # 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 10.0 # 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 ***************************************************** SCF= 1 Eeigen=-7060.6602725138682 (Hartree) NormRD=72199.7169353434292 SCF= 2 Eeigen=-7025.4377347877444 (Hartree) NormRD=72927.1598004268744 SCF= 3 Eeigen=-7026.1862941973577 (Hartree) NormRD=72771.6655292128416 SCF= 4 Eeigen=-7240.3447961903212 (Hartree) NormRD=19293.1774248039146 SCF= 5 Eeigen=-6888.4820583951041 (Hartree) NormRD=2130.2003564646388 SCF= 6 Eeigen=-6720.9481983519736 (Hartree) NormRD=175.1985100353572 SCF= 7 Eeigen=-6628.9443616212056 (Hartree) NormRD=118.9409531043409 SCF= 8 Eeigen=-6382.4837150828116 (Hartree) NormRD= 19.6971162354947 SCF= 9 Eeigen=-6740.8081841974281 (Hartree) NormRD= 19.1472796644618 SCF= 10 Eeigen=-6354.3121299381737 (Hartree) NormRD= 21.3178322225574 SCF= 11 Eeigen=-6537.6419300097332 (Hartree) NormRD= 1.3335563910891 SCF= 12 Eeigen=-6472.3517137407089 (Hartree) NormRD= 0.4313585231219 SCF= 13 Eeigen=-6447.1839676789768 (Hartree) NormRD= 0.1146391111673 SCF= 14 Eeigen=-6450.5827526400817 (Hartree) NormRD= 0.0407206750048 SCF= 15 Eeigen=-6437.5281588442776 (Hartree) NormRD= 0.0698015842996 SCF= 16 Eeigen=-6444.1567591602898 (Hartree) NormRD= 0.0002712777395 SCF= 17 Eeigen=-6444.1413508527412 (Hartree) NormRD= 0.0001510042007 SCF= 18 Eeigen=-6444.1054775836237 (Hartree) NormRD= 0.0000284376599 SCF= 19 Eeigen=-6444.1022106646751 (Hartree) NormRD= 0.0000030792308 SCF= 20 Eeigen=-6444.1207391910166 (Hartree) NormRD= 0.0000003605396 SCF= 21 Eeigen=-6444.1173061116879 (Hartree) NormRD= 0.0000000801078 SCF= 22 Eeigen=-6444.1340334997603 (Hartree) NormRD= 0.0000000709678 SCF= 23 Eeigen=-6444.1161936547269 (Hartree) NormRD= 0.0000001308912 SCF= 24 Eeigen=-6444.1256646461616 (Hartree) NormRD= 0.0000000038876 SCF= 25 Eeigen=-6444.1273533634430 (Hartree) NormRD= 0.0000000003197 SCF= 26 Eeigen=-6444.1277043476885 (Hartree) NormRD= 0.0000000001395 SCF= 27 Eeigen=-6444.1277384534733 (Hartree) NormRD= 0.0000000001180 SCF= 28 Eeigen=-6444.1277427166742 (Hartree) NormRD= 0.0000000001154 SCF= 29 Eeigen=-6444.1277432127699 (Hartree) NormRD= 0.0000000001151 SCF= 30 Eeigen=-6444.1277435533175 (Hartree) NormRD= 0.0000000001149 SCF= 31 Eeigen=-6444.1277438934339 (Hartree) NormRD= 0.0000000001147 SCF= 32 Eeigen=-6444.1277442332248 (Hartree) NormRD= 0.0000000001144 SCF= 33 Eeigen=-6444.1277445725709 (Hartree) NormRD= 0.0000000001142 SCF= 34 Eeigen=-6444.1277449115778 (Hartree) NormRD= 0.0000000001140 SCF= 35 Eeigen=-6444.1277452502272 (Hartree) NormRD= 0.0000000001138 SCF= 36 Eeigen=-6444.1277455884929 (Hartree) NormRD= 0.0000000001136 SCF= 37 Eeigen=-6444.1277459264029 (Hartree) NormRD= 0.0000000001134 SCF= 38 Eeigen=-6444.1277462640264 (Hartree) NormRD= 0.0000000001132 SCF= 39 Eeigen=-6444.1277466011334 (Hartree) NormRD= 0.0000000001130 SCF= 40 Eeigen=-6444.1277469379565 (Hartree) NormRD= 0.0000000001128 SCF= 41 Eeigen=-6444.1277472743986 (Hartree) NormRD= 0.0000000001126 SCF= 42 Eeigen=-6444.1277476104642 (Hartree) NormRD= 0.0000000001124 SCF= 43 Eeigen=-6444.1277479461114 (Hartree) NormRD= 0.0000000001122 SCF= 44 Eeigen=-6444.1277482815458 (Hartree) NormRD= 0.0000000001120 SCF= 45 Eeigen=-6444.1277486165027 (Hartree) NormRD= 0.0000000001118 SCF= 46 Eeigen=-6444.1277489510876 (Hartree) NormRD= 0.0000000001116 SCF= 47 Eeigen=-6444.1277492853260 (Hartree) NormRD= 0.0000000001114 SCF= 48 Eeigen=-6444.1277496192106 (Hartree) NormRD= 0.0000000001112 SCF= 49 Eeigen=-6444.1277499527241 (Hartree) NormRD= 0.0000000001110 SCF= 50 Eeigen=-6444.1277502858438 (Hartree) NormRD= 0.0000000001108 SCF= 51 Eeigen=-6444.1277506186834 (Hartree) NormRD= 0.0000000001106 SCF= 52 Eeigen=-6444.1277509510837 (Hartree) NormRD= 0.0000000001104 SCF= 53 Eeigen=-6444.1277512831302 (Hartree) NormRD= 0.0000000001102 SCF= 54 Eeigen=-6444.1277516148730 (Hartree) NormRD= 0.0000000001100 SCF= 55 Eeigen=-6444.1277519461801 (Hartree) NormRD= 0.0000000001098 SCF= 56 Eeigen=-6444.1277522770952 (Hartree) NormRD= 0.0000000001096 SCF= 57 Eeigen=-6444.1277526077565 (Hartree) NormRD= 0.0000000001094 SCF= 58 Eeigen=-6444.1277529379786 (Hartree) NormRD= 0.0000000001092 SCF= 59 Eeigen=-6444.1277532678159 (Hartree) NormRD= 0.0000000001090 SCF= 60 Eeigen=-6444.1277535974168 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1712.8456055696042 n= 2 l= 0 -279.8736074930904 n= 2 l= 1 -249.7748093325071 n= 3 l= 0 -61.3158545213507 n= 3 l= 1 -51.8951806808375 n= 3 l= 2 -39.1021908976345 n= 4 l= 0 -12.1766919214302 n= 4 l= 1 -9.0782510946570 n= 4 l= 2 -4.7215155862896 n= 4 l= 3 -0.0836000622481 n= 5 l= 0 -1.5790744356403 n= 5 l= 1 -0.8447773293500 n= 6 l= 0 -0.1246549391728 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6444.1277535974168 Ekin = 11217.2911699677497 EHart = 4050.7295566582443 Exc = -233.8767991355676 Eec = -25458.9495789711036 Etot = Ekin + EHart + Exc + Eec Etot = -10424.8056514806776 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.57909206364032 l mu 0 1 -0.12590331814030 l mu 0 2 -0.09846117409408 l mu 0 3 0.21143690248570 l mu 0 4 0.66528109017502 l mu 0 5 1.24639609870775 l mu 0 6 1.94675107119248 l mu 0 7 2.75913332872766 l mu 0 8 3.67733769023538 l mu 0 9 4.69459585526735 l mu 0 10 5.80359833681120 l mu 0 11 6.99895125768339 l mu 0 12 8.27959722514753 l mu 0 13 9.64947087568743 l mu 0 14 11.11547759429684 l mu 1 0 -0.84478537445379 l mu 1 1 -0.27721049079571 l mu 1 2 -0.01278783388964 l mu 1 3 0.32450903519067 l mu 1 4 0.79924028109358 l mu 1 5 1.39802241182023 l mu 1 6 2.11328839754117 l mu 1 7 2.93847562850128 l mu 1 8 3.86855985441793 l mu 1 9 4.89995309645482 l mu 1 10 6.03003508139044 l mu 1 11 7.25818333356166 l mu 1 12 8.58585295882538 l mu 1 13 10.01496057603732 l mu 1 14 11.54658778012981 l mu 2 0 -0.49850137993731 l mu 2 1 -0.09790327162850 l mu 2 2 0.15643268757578 l mu 2 3 0.54342677665779 l mu 2 4 1.04921829783664 l mu 2 5 1.66865605760332 l mu 2 6 2.39657047270654 l mu 2 7 3.22913221698035 l mu 2 8 4.16485794104734 l mu 2 9 5.20578032757541 l mu 2 10 6.35449004866870 l mu 2 11 7.61184241775838 l mu 2 12 8.97697786485825 l mu 2 13 10.44787640913819 l mu 2 14 12.02218159452406 l mu 3 0 -0.08360014626402 l mu 3 1 -0.03229458480136 l mu 3 2 0.18123756765667 l mu 3 3 0.52007331354327 l mu 3 4 0.98477531346917 l mu 3 5 1.57819847760884 l mu 3 6 2.29526940201178 l mu 3 7 3.12944661331540 l mu 3 8 4.07351015008181 l mu 3 9 5.12015214291699 l mu 3 10 6.26348747017780 l mu 3 11 7.50344630086291 l mu 3 12 8.84704618981421 l mu 3 13 10.30261072438880 l mu 3 14 11.87348703962448 l mu 4 0 0.10538332100674 l mu 4 1 0.38284360428427 l mu 4 2 0.78245143110599 l mu 4 3 1.28992470035019 l mu 4 4 1.90108292271015 l mu 4 5 2.60347228478023 l mu 4 6 3.39393895925257 l mu 4 7 4.28832378657610 l mu 4 8 5.29903178315214 l mu 4 9 6.42136764093108 l mu 4 10 7.64923903808428 l mu 4 11 8.98508422571492 l mu 4 12 10.43247517878777 l mu 4 13 11.98954487148676 l mu 4 14 13.65268276101205 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15