***************************************************** ***************************************************** 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 3 # # Ti_opt.dat, Ti7a_1.pao # # # Tifcc_opt.dat, Ti7b_1.pao # # # Ti2_opt.dat, Ti7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ti7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ti7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 22 max.occupied.N 4 total.electron 22.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.3 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # 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 0.10 # default=1.0 pcc.ratio.origin 8.0 # 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 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 44.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-511.8177473073797 (Hartree) NormRD= 1.5115040160373 SCF= 2 Eeigen=-512.2442042259555 (Hartree) NormRD= 1.6852221862945 SCF= 3 Eeigen=-512.2395549397166 (Hartree) NormRD= 1.6834858032421 SCF= 4 Eeigen=-507.6224928166021 (Hartree) NormRD= 0.2576611169114 SCF= 5 Eeigen=-508.5143145991192 (Hartree) NormRD= 0.0411660905666 SCF= 6 Eeigen=-508.0033118355489 (Hartree) NormRD= 0.0060953605689 SCF= 7 Eeigen=-508.1188288470616 (Hartree) NormRD= 0.0009686740284 SCF= 8 Eeigen=-508.0566954290031 (Hartree) NormRD= 0.0001454098310 SCF= 9 Eeigen=-508.0720817909399 (Hartree) NormRD= 0.0000231021407 SCF= 10 Eeigen=-508.0645644764084 (Hartree) NormRD= 0.0000035121866 SCF= 11 Eeigen=-508.0666571989258 (Hartree) NormRD= 0.0000005579617 SCF= 12 Eeigen=-508.0657707202541 (Hartree) NormRD= 0.0000000856974 SCF= 13 Eeigen=-508.0660644580810 (Hartree) NormRD= 0.0000000136127 SCF= 14 Eeigen=-508.0659654894918 (Hartree) NormRD= 0.0000000021077 SCF= 15 Eeigen=-508.0660087171885 (Hartree) NormRD= 0.0000000003348 SCF= 16 Eeigen=-508.0659990045708 (Hartree) NormRD= 0.0000000000522 SCF= 17 Eeigen=-508.0660012734637 (Hartree) NormRD= 0.0000000000333 SCF= 18 Eeigen=-508.0660013486096 (Hartree) NormRD= 0.0000000000326 SCF= 19 Eeigen=-508.0660013556487 (Hartree) NormRD= 0.0000000000325 SCF= 20 Eeigen=-508.0660013626804 (Hartree) NormRD= 0.0000000000324 SCF= 21 Eeigen=-508.0660013696994 (Hartree) NormRD= 0.0000000000324 SCF= 22 Eeigen=-508.0660013767064 (Hartree) NormRD= 0.0000000000323 SCF= 23 Eeigen=-508.0660013837015 (Hartree) NormRD= 0.0000000000323 SCF= 24 Eeigen=-508.0660013906833 (Hartree) NormRD= 0.0000000000322 SCF= 25 Eeigen=-508.0660013976524 (Hartree) NormRD= 0.0000000000321 SCF= 26 Eeigen=-508.0660014046117 (Hartree) NormRD= 0.0000000000321 SCF= 27 Eeigen=-508.0660014115633 (Hartree) NormRD= 0.0000000000320 SCF= 28 Eeigen=-508.0660014185002 (Hartree) NormRD= 0.0000000000319 SCF= 29 Eeigen=-508.0660014254259 (Hartree) NormRD= 0.0000000000319 SCF= 30 Eeigen=-508.0660014323362 (Hartree) NormRD= 0.0000000000318 SCF= 31 Eeigen=-508.0660014392398 (Hartree) NormRD= 0.0000000000317 SCF= 32 Eeigen=-508.0660014461297 (Hartree) NormRD= 0.0000000000317 SCF= 33 Eeigen=-508.0660014530079 (Hartree) NormRD= 0.0000000000316 SCF= 34 Eeigen=-508.0660014598760 (Hartree) NormRD= 0.0000000000315 SCF= 35 Eeigen=-508.0660014667340 (Hartree) NormRD= 0.0000000000315 SCF= 36 Eeigen=-508.0660014735790 (Hartree) NormRD= 0.0000000000314 SCF= 37 Eeigen=-508.0660014804117 (Hartree) NormRD= 0.0000000000314 SCF= 38 Eeigen=-508.0660014872349 (Hartree) NormRD= 0.0000000000313 SCF= 39 Eeigen=-508.0660014940457 (Hartree) NormRD= 0.0000000000312 SCF= 40 Eeigen=-508.0660015008459 (Hartree) NormRD= 0.0000000000312 SCF= 41 Eeigen=-508.0660015076348 (Hartree) NormRD= 0.0000000000311 SCF= 42 Eeigen=-508.0660015144117 (Hartree) NormRD= 0.0000000000310 SCF= 43 Eeigen=-508.0660015211768 (Hartree) NormRD= 0.0000000000310 SCF= 44 Eeigen=-508.0660015279312 (Hartree) NormRD= 0.0000000000309 SCF= 45 Eeigen=-508.0660015346753 (Hartree) NormRD= 0.0000000000309 SCF= 46 Eeigen=-508.0660015414066 (Hartree) NormRD= 0.0000000000308 SCF= 47 Eeigen=-508.0660015481263 (Hartree) NormRD= 0.0000000000307 SCF= 48 Eeigen=-508.0660015548386 (Hartree) NormRD= 0.0000000000307 SCF= 49 Eeigen=-508.0660015615361 (Hartree) NormRD= 0.0000000000306 SCF= 50 Eeigen=-508.0660015682225 (Hartree) NormRD= 0.0000000000305 SCF= 51 Eeigen=-508.0660015748982 (Hartree) NormRD= 0.0000000000305 SCF= 52 Eeigen=-508.0660015815628 (Hartree) NormRD= 0.0000000000304 SCF= 53 Eeigen=-508.0660015882170 (Hartree) NormRD= 0.0000000000304 SCF= 54 Eeigen=-508.0660015948600 (Hartree) NormRD= 0.0000000000303 SCF= 55 Eeigen=-508.0660016014899 (Hartree) NormRD= 0.0000000000302 SCF= 56 Eeigen=-508.0660016081064 (Hartree) NormRD= 0.0000000000302 SCF= 57 Eeigen=-508.0660016147155 (Hartree) NormRD= 0.0000000000301 SCF= 58 Eeigen=-508.0660016213124 (Hartree) NormRD= 0.0000000000301 SCF= 59 Eeigen=-508.0660016279023 (Hartree) NormRD= 0.0000000000300 SCF= 60 Eeigen=-508.0660016344787 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -178.7907222090765 n= 2 l= 0 -19.6859733483591 n= 2 l= 1 -16.2859279160908 n= 3 l= 0 -2.2649597737655 n= 3 l= 1 -1.3924811505228 n= 3 l= 2 -0.1237699472965 n= 4 l= 0 -0.1323483389010 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -508.0660016344787 Ekin = 861.1339572603993 EHart = 357.6576026278512 Exc = -41.9603953574592 Eec = -2030.2841413839876 Etot = Ekin + EHart + Exc + Eec Etot = -853.4529768531963 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.26496869181911 l mu 0 1 -0.13956837289522 l mu 0 2 0.30545925690855 l mu 0 3 0.98380788312797 l mu 0 4 1.91824851093655 l mu 0 5 3.07526195186295 l mu 0 6 4.43576957122924 l mu 0 7 5.99483986397151 l mu 0 8 7.76248961033321 l mu 0 9 9.74996887598471 l mu 0 10 11.96052520840012 l mu 0 11 14.38983578518915 l mu 0 12 17.03084563046962 l mu 0 13 19.87934827234029 l mu 0 14 22.93620250239050 l mu 1 0 -1.39249345919968 l mu 1 1 0.00286847096489 l mu 1 2 0.45390352471224 l mu 1 3 1.17106414751412 l mu 1 4 2.14411810102730 l mu 1 5 3.35416216437265 l mu 1 6 4.79096207897488 l mu 1 7 6.44673854252166 l mu 1 8 8.31880161948948 l mu 1 9 10.40665237532432 l mu 1 10 12.71019424804738 l mu 1 11 15.22955125061601 l mu 1 12 17.96417733917490 l mu 1 13 20.91254106157067 l mu 1 14 24.07315582456618 l mu 2 0 -0.12376647560389 l mu 2 1 0.22246033982421 l mu 2 2 0.73046554525854 l mu 2 3 1.48233307166040 l mu 2 4 2.46849674585543 l mu 2 5 3.69196045998572 l mu 2 6 5.15436655811493 l mu 2 7 6.85204327657967 l mu 2 8 8.78075901727811 l mu 2 9 10.93525712239695 l mu 2 10 13.30911378398039 l mu 2 11 15.89727911926903 l mu 2 12 18.69802204277362 l mu 2 13 21.71256940493554 l mu 2 14 24.94341716180246 l mu 3 0 0.35908879982676 l mu 3 1 0.87651987661293 l mu 3 2 1.58637817378128 l mu 3 3 2.48811298917896 l mu 3 4 3.60093892172355 l mu 3 5 4.93140012003986 l mu 3 6 6.48011186400569 l mu 3 7 8.24956776173016 l mu 3 8 10.24023335647685 l mu 3 9 12.45202633594815 l mu 3 10 14.88582671463170 l mu 3 11 17.54211910179956 l mu 3 12 20.42071266572527 l mu 3 13 23.52114590078050 l mu 3 14 26.84250078003261 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15