***************************************************** ***************************************************** 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 # # Po_opt10.dat, Po10a_1.pao # # # Posc_opt10.dat, Po10b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Po10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Po10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 84 max.occupied.N 6 total.electron 84.0 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 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 0.350 # 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 4 Blochl.projector.num 4 # 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 1.80 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # 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 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=-18256.7469893753550 (Hartree) NormRD=319560.5652598921442 SCF= 2 Eeigen=-15384.2847559282018 (Hartree) NormRD=329610.8955778616946 SCF= 3 Eeigen=-14806.6915187528248 (Hartree) NormRD=304194.1890917060664 SCF= 4 Eeigen=-14805.4491965375200 (Hartree) NormRD=296077.4774355590343 SCF= 5 Eeigen=-15125.2963791350303 (Hartree) NormRD=119369.7942960320215 SCF= 6 Eeigen=-14395.7834261603239 (Hartree) NormRD=46235.8462850050855 SCF= 7 Eeigen=-14052.6461972309262 (Hartree) NormRD=18611.2119027443478 SCF= 8 Eeigen=-13881.2154586573797 (Hartree) NormRD=7562.1877387926288 SCF= 9 Eeigen=-13816.1066917065873 (Hartree) NormRD=3078.9352590426720 SCF= 10 Eeigen=-13796.6134951187923 (Hartree) NormRD=1257.9922410526124 SCF= 11 Eeigen=-13793.2420964048742 (Hartree) NormRD=515.9252529225656 SCF= 12 Eeigen=-13794.2277490166271 (Hartree) NormRD=212.3756184509848 SCF= 13 Eeigen=-13795.8040593521928 (Hartree) NormRD= 87.7188973116903 SCF= 14 Eeigen=-13797.0392138276238 (Hartree) NormRD= 36.3377161648913 SCF= 15 Eeigen=-13797.8317513036109 (Hartree) NormRD= 15.0902463380710 SCF= 16 Eeigen=-13798.2829516694364 (Hartree) NormRD= 6.2794803862233 SCF= 17 Eeigen=-13798.5140769197315 (Hartree) NormRD= 2.6174460969324 SCF= 18 Eeigen=-13798.6179619497671 (Hartree) NormRD= 1.0924977938736 SCF= 19 Eeigen=-13798.6544854801978 (Hartree) NormRD= 0.4564953998602 SCF= 20 Eeigen=-13798.6585666258125 (Hartree) NormRD= 0.1909100456265 SCF= 21 Eeigen=-13798.6490946070589 (Hartree) NormRD= 0.0798946410699 SCF= 22 Eeigen=-13798.6355712931054 (Hartree) NormRD= 0.0334531387927 SCF= 23 Eeigen=-13798.6223439661717 (Hartree) NormRD= 0.0140130278370 SCF= 24 Eeigen=-13798.6110878680847 (Hartree) NormRD= 0.0058716254167 SCF= 25 Eeigen=-13798.6021847026532 (Hartree) NormRD= 0.0024608181720 SCF= 26 Eeigen=-13798.5954534549055 (Hartree) NormRD= 0.0010314923484 SCF= 27 Eeigen=-13798.5905178406265 (Hartree) NormRD= 0.0004324082555 SCF= 28 Eeigen=-13798.5869779598997 (Hartree) NormRD= 0.0001812776556 SCF= 29 Eeigen=-13798.5844812676860 (Hartree) NormRD= 0.0000759979902 SCF= 30 Eeigen=-13798.5827447905540 (Hartree) NormRD= 0.0000318607124 SCF= 31 Eeigen=-13798.5815482979524 (Hartree) NormRD= 0.0000133565724 SCF= 32 Eeigen=-13798.5807300779306 (Hartree) NormRD= 0.0000055990388 SCF= 33 Eeigen=-13798.5801733539774 (Hartree) NormRD= 0.0000023469583 SCF= 34 Eeigen=-13798.5797989310904 (Hartree) NormRD= 0.0000009837123 SCF= 35 Eeigen=-13798.5795479318622 (Hartree) NormRD= 0.0000004122861 SCF= 36 Eeigen=-13798.5793805167450 (Hartree) NormRD= 0.0000001727807 SCF= 37 Eeigen=-13798.5792691378483 (Hartree) NormRD= 0.0000000724031 SCF= 38 Eeigen=-13798.5791952669224 (Hartree) NormRD= 0.0000000303377 SCF= 39 Eeigen=-13798.5791464161739 (Hartree) NormRD= 0.0000000127108 SCF= 40 Eeigen=-13798.5791141967711 (Hartree) NormRD= 0.0000000053251 SCF= 41 Eeigen=-13798.5790929965733 (Hartree) NormRD= 0.0000000022308 SCF= 42 Eeigen=-13798.5790790765186 (Hartree) NormRD= 0.0000000009344 SCF= 43 Eeigen=-13798.5790699540685 (Hartree) NormRD= 0.0000000003914 SCF= 44 Eeigen=-13798.5790643774399 (Hartree) NormRD= 0.0000000001758 SCF= 45 Eeigen=-13798.5790629020612 (Hartree) NormRD= 0.0000000001334 SCF= 46 Eeigen=-13798.5790626756025 (Hartree) NormRD= 0.0000000001274 SCF= 47 Eeigen=-13798.5790626460766 (Hartree) NormRD= 0.0000000001266 SCF= 48 Eeigen=-13798.5790626363068 (Hartree) NormRD= 0.0000000001264 SCF= 49 Eeigen=-13798.5790626265079 (Hartree) NormRD= 0.0000000001261 SCF= 50 Eeigen=-13798.5790626167382 (Hartree) NormRD= 0.0000000001259 SCF= 51 Eeigen=-13798.5790626069465 (Hartree) NormRD= 0.0000000001256 SCF= 52 Eeigen=-13798.5790625971658 (Hartree) NormRD= 0.0000000001254 SCF= 53 Eeigen=-13798.5790625873906 (Hartree) NormRD= 0.0000000001251 SCF= 54 Eeigen=-13798.5790625777026 (Hartree) NormRD= 0.0000000001249 SCF= 55 Eeigen=-13798.5790625679656 (Hartree) NormRD= 0.0000000001246 SCF= 56 Eeigen=-13798.5790625582231 (Hartree) NormRD= 0.0000000001244 SCF= 57 Eeigen=-13798.5790625484951 (Hartree) NormRD= 0.0000000001241 SCF= 58 Eeigen=-13798.5790625387835 (Hartree) NormRD= 0.0000000001239 SCF= 59 Eeigen=-13798.5790625289992 (Hartree) NormRD= 0.0000000001236 SCF= 60 Eeigen=-13798.5790625193422 (Hartree) NormRD= 0.0000000001234 SCF= 61 Eeigen=-13798.5790625096506 (Hartree) NormRD= 0.0000000001231 SCF= 62 Eeigen=-13798.5790625000009 (Hartree) NormRD= 0.0000000001229 SCF= 63 Eeigen=-13798.5790624903457 (Hartree) NormRD= 0.0000000001226 SCF= 64 Eeigen=-13798.5790624806887 (Hartree) NormRD= 0.0000000001224 SCF= 65 Eeigen=-13798.5790624710207 (Hartree) NormRD= 0.0000000001221 SCF= 66 Eeigen=-13798.5790624613746 (Hartree) NormRD= 0.0000000001219 SCF= 67 Eeigen=-13798.5790624517631 (Hartree) NormRD= 0.0000000001216 SCF= 68 Eeigen=-13798.5790624421370 (Hartree) NormRD= 0.0000000001214 SCF= 69 Eeigen=-13798.5790624325273 (Hartree) NormRD= 0.0000000001211 SCF= 70 Eeigen=-13798.5790624229267 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3419.5998996560520 n= 2 l= 0 -616.9567472727747 n= 2 l= 1 -526.8103187537536 n= 3 l= 0 -149.7466492167694 n= 3 l= 1 -124.0579753988822 n= 3 l= 2 -98.4911864761394 n= 4 l= 0 -34.8276031511240 n= 4 l= 1 -26.4018357032397 n= 4 l= 2 -16.8460166353429 n= 4 l= 3 -6.3622629452399 n= 5 l= 0 -6.2988743386840 n= 5 l= 1 -3.8986864814998 n= 5 l= 2 -1.2202227083819 n= 6 l= 0 -0.6186956079132 n= 6 l= 1 -0.2058216200101 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13798.5790624229267 Ekin = 25595.0518843472491 EHart = 8503.3192179564576 Exc = -399.0080925730349 Eec = -55881.7516498884070 Etot = Ekin + EHart + Exc + Eec Etot = -22182.3886401577365 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.61869977822469 l mu 0 1 -0.23094803386225 l mu 0 2 0.02895945802044 l mu 0 3 0.39585496082003 l mu 0 4 0.89548959252362 l mu 0 5 1.51341866008211 l mu 0 6 2.23696608626168 l mu 0 7 3.05261499363265 l mu 0 8 3.94859429339422 l mu 0 9 4.92182635531236 l mu 0 10 5.98157087141631 l mu 0 11 7.14058376474868 l mu 0 12 8.40490472643826 l mu 0 13 9.77461418070509 l mu 0 14 11.24869840557218 l mu 1 0 -0.20582234210551 l mu 1 1 -0.12357092419823 l mu 1 2 0.14152194440044 l mu 1 3 0.53813260491504 l mu 1 4 1.05847697503859 l mu 1 5 1.68732485849325 l mu 1 6 2.41462070449780 l mu 1 7 3.23649653704296 l mu 1 8 4.15576468225685 l mu 1 9 5.17682289192885 l mu 1 10 6.30082386130202 l mu 1 11 7.52654985946413 l mu 1 12 8.85346784045461 l mu 1 13 10.28238166378169 l mu 1 14 11.81394745875768 l mu 2 0 -1.22023788307592 l mu 2 1 -0.19304177948800 l mu 2 2 0.02563723299417 l mu 2 3 0.33843389538033 l mu 2 4 0.78024325714775 l mu 2 5 1.34591833940875 l mu 2 6 2.03048651222963 l mu 2 7 2.83022666051812 l mu 2 8 3.74248795098175 l mu 2 9 4.76516669890245 l mu 2 10 5.89653940260118 l mu 2 11 7.13523791466442 l mu 2 12 8.48024163802985 l mu 2 13 9.93086392552877 l mu 2 14 11.48670493565491 l mu 3 0 -0.03881123639567 l mu 3 1 0.09271589313115 l mu 3 2 0.34889457926951 l mu 3 3 0.72387992778714 l mu 3 4 1.21891039601894 l mu 3 5 1.83141825532676 l mu 3 6 2.56009873489959 l mu 3 7 3.40375981485531 l mu 3 8 4.36070985510272 l mu 3 9 5.42890328681909 l mu 3 10 6.60613420570015 l mu 3 11 7.89039534848420 l mu 3 12 9.28030740779218 l mu 3 13 10.77535675600708 l mu 3 14 12.37573815121018 l mu 4 0 0.13154748487594 l mu 4 1 0.41040007764765 l mu 4 2 0.78631339611543 l mu 4 3 1.26827151355804 l mu 4 4 1.85918101892164 l mu 4 5 2.56215618627036 l mu 4 6 3.37778012299098 l mu 4 7 4.30425837624360 l mu 4 8 5.33896777228035 l mu 4 9 6.47957616541960 l mu 4 10 7.72473190625677 l mu 4 11 9.07411968533058 l mu 4 12 10.52798162084167 l mu 4 13 12.08658785783699 l mu 4 14 13.75002340466170 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15