***************************************************** ***************************************************** 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 # # Zr_opt.dat, Zr11a_1.pao # # # Zrfcc_opt.dat, Zr11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zr11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zr11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 40 max.occupied.N 5 total.electron 40.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-15 # 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 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # 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 0.1 # 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 11.0 # 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 50.000 # 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=-2861.4021873209213 (Hartree) NormRD=11178.4222613371276 SCF= 2 Eeigen=-2500.4053849056409 (Hartree) NormRD=10576.7539801087005 SCF= 3 Eeigen=-2495.9043273272323 (Hartree) NormRD=10165.8827581430614 SCF= 4 Eeigen=-2486.9125489560229 (Hartree) NormRD=2504.8267622891581 SCF= 5 Eeigen=-2177.1251047541423 (Hartree) NormRD=286.6067067091133 SCF= 6 Eeigen=-2151.2331403451371 (Hartree) NormRD= 19.4371135783515 SCF= 7 Eeigen=-2153.2431683079258 (Hartree) NormRD= 0.9287074283651 SCF= 8 Eeigen=-2150.4514254897135 (Hartree) NormRD= 0.0336691601930 SCF= 9 Eeigen=-2151.9194022120182 (Hartree) NormRD= 0.0020028122900 SCF= 10 Eeigen=-2150.8663676369006 (Hartree) NormRD= 0.0002480397948 SCF= 11 Eeigen=-2151.5976467508121 (Hartree) NormRD= 0.0001140095211 SCF= 12 Eeigen=-2151.0782572105086 (Hartree) NormRD= 0.0000529497712 SCF= 13 Eeigen=-2151.4488471694413 (Hartree) NormRD= 0.0000270301944 SCF= 14 Eeigen=-2151.1840359911016 (Hartree) NormRD= 0.0000137115128 SCF= 15 Eeigen=-2151.3734548265161 (Hartree) NormRD= 0.0000070116619 SCF= 16 Eeigen=-2151.2378959434350 (Hartree) NormRD= 0.0000035874496 SCF= 17 Eeigen=-2151.3348986558854 (Hartree) NormRD= 0.0000018370639 SCF= 18 Eeigen=-2151.2654639472721 (Hartree) NormRD= 0.0000009409436 SCF= 19 Eeigen=-2151.3151560407828 (Hartree) NormRD= 0.0000004819987 SCF= 20 Eeigen=-2151.2795868358266 (Hartree) NormRD= 0.0000002469169 SCF= 21 Eeigen=-2151.3050439076155 (Hartree) NormRD= 0.0000001264908 SCF= 22 Eeigen=-2151.2868224870108 (Hartree) NormRD= 0.0000000648001 SCF= 23 Eeigen=-2151.2998640050528 (Hartree) NormRD= 0.0000000331966 SCF= 24 Eeigen=-2151.2905294160173 (Hartree) NormRD= 0.0000000170065 SCF= 25 Eeigen=-2151.2972105189601 (Hartree) NormRD= 0.0000000087122 SCF= 26 Eeigen=-2151.2924285358145 (Hartree) NormRD= 0.0000000044631 SCF= 27 Eeigen=-2151.2958511658585 (Hartree) NormRD= 0.0000000022864 SCF= 28 Eeigen=-2151.2934014611228 (Hartree) NormRD= 0.0000000011713 SCF= 29 Eeigen=-2151.2951547851185 (Hartree) NormRD= 0.0000000006000 SCF= 30 Eeigen=-2151.2938998889331 (Hartree) NormRD= 0.0000000003073 SCF= 31 Eeigen=-2151.2944387676635 (Hartree) NormRD= 0.0000000000003 SCF= 32 Eeigen=-2151.2944338755015 (Hartree) NormRD= 0.0000000000001 SCF= 33 Eeigen=-2151.2944338519646 (Hartree) NormRD= 0.0000000000001 SCF= 34 Eeigen=-2151.2944338287934 (Hartree) NormRD= 0.0000000000001 SCF= 35 Eeigen=-2151.2944338058728 (Hartree) NormRD= 0.0000000000001 SCF= 36 Eeigen=-2151.2944337830927 (Hartree) NormRD= 0.0000000000001 SCF= 37 Eeigen=-2151.2944337604099 (Hartree) NormRD= 0.0000000000001 SCF= 38 Eeigen=-2151.2944337377958 (Hartree) NormRD= 0.0000000000001 SCF= 39 Eeigen=-2151.2944337152458 (Hartree) NormRD= 0.0000000000001 SCF= 40 Eeigen=-2151.2944336927403 (Hartree) NormRD= 0.0000000000001 SCF= 41 Eeigen=-2151.2944336702967 (Hartree) NormRD= 0.0000000000001 SCF= 42 Eeigen=-2151.2944336479018 (Hartree) NormRD= 0.0000000000001 SCF= 43 Eeigen=-2151.2944336255523 (Hartree) NormRD= 0.0000000000001 SCF= 44 Eeigen=-2151.2944336032538 (Hartree) NormRD= 0.0000000000001 SCF= 45 Eeigen=-2151.2944335810002 (Hartree) NormRD= 0.0000000000001 SCF= 46 Eeigen=-2151.2944335587904 (Hartree) NormRD= 0.0000000000001 SCF= 47 Eeigen=-2151.2944335366360 (Hartree) NormRD= 0.0000000000001 SCF= 48 Eeigen=-2151.2944335145266 (Hartree) NormRD= 0.0000000000001 SCF= 49 Eeigen=-2151.2944334924591 (Hartree) NormRD= 0.0000000000001 SCF= 50 Eeigen=-2151.2944334704475 (Hartree) NormRD= 0.0000000000001 SCF= 51 Eeigen=-2151.2944334484814 (Hartree) NormRD= 0.0000000000001 SCF= 52 Eeigen=-2151.2944334265530 (Hartree) NormRD= 0.0000000000001 SCF= 53 Eeigen=-2151.2944334046792 (Hartree) NormRD= 0.0000000000001 SCF= 54 Eeigen=-2151.2944333828477 (Hartree) NormRD= 0.0000000000001 SCF= 55 Eeigen=-2151.2944333610717 (Hartree) NormRD= 0.0000000000001 SCF= 56 Eeigen=-2151.2944333393361 (Hartree) NormRD= 0.0000000000001 SCF= 57 Eeigen=-2151.2944333176506 (Hartree) NormRD= 0.0000000000001 SCF= 58 Eeigen=-2151.2944332960064 (Hartree) NormRD= 0.0000000000001 SCF= 59 Eeigen=-2151.2944332744091 (Hartree) NormRD= 0.0000000000001 SCF= 60 Eeigen=-2151.2944332528623 (Hartree) NormRD= 0.0000000000001 SCF= 61 Eeigen=-2151.2944332313605 (Hartree) NormRD= 0.0000000000001 SCF= 62 Eeigen=-2151.2944332099019 (Hartree) NormRD= 0.0000000000001 SCF= 63 Eeigen=-2151.2944331884905 (Hartree) NormRD= 0.0000000000001 SCF= 64 Eeigen=-2151.2944331671247 (Hartree) NormRD= 0.0000000000001 SCF= 65 Eeigen=-2151.2944331458120 (Hartree) NormRD= 0.0000000000001 SCF= 66 Eeigen=-2151.2944331245408 (Hartree) NormRD= 0.0000000000001 SCF= 67 Eeigen=-2151.2944331033032 (Hartree) NormRD= 0.0000000000001 SCF= 68 Eeigen=-2151.2944330821319 (Hartree) NormRD= 0.0000000000001 SCF= 69 Eeigen=-2151.2944330609903 (Hartree) NormRD= 0.0000000000001 SCF= 70 Eeigen=-2151.2944330399027 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -654.4671529099080 n= 2 l= 0 -90.6837423295083 n= 2 l= 1 -80.8944803311106 n= 3 l= 0 -14.8608960717689 n= 3 l= 1 -11.6672118639657 n= 3 l= 2 -6.4169486388912 n= 4 l= 0 -1.9998219464338 n= 4 l= 1 -1.1910428650529 n= 4 l= 2 -0.1308923169611 n= 5 l= 0 -0.1617625705280 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2151.2944330399027 Ekin = 3706.6096504054276 EHart = 1480.6363512623675 Exc = -114.3716839804343 Eec = -8670.7964891516003 Etot = Ekin + EHart + Exc + Eec Etot = -3597.9221714642395 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.99985018042633 l mu 0 1 -0.16348051876287 l mu 0 2 0.05535774947792 l mu 0 3 0.30258620400852 l mu 0 4 0.65937498077881 l mu 0 5 1.12027326706630 l mu 0 6 1.67927457568902 l mu 0 7 2.33266844546068 l mu 0 8 3.07713561334314 l mu 0 9 3.90935751574321 l mu 0 10 4.82608512642416 l mu 0 11 5.82404133695603 l mu 0 12 6.89998129689292 l mu 0 13 8.05119257955658 l mu 0 14 9.27638580513981 l mu 1 0 -1.19105748147656 l mu 1 1 -0.04997519208821 l mu 1 2 0.12184044318960 l mu 1 3 0.39223325186125 l mu 1 4 0.76576338875807 l mu 1 5 1.23975630609733 l mu 1 6 1.81001742454345 l mu 1 7 2.47348105465026 l mu 1 8 3.22766783497889 l mu 1 9 4.07018267024405 l mu 1 10 4.99893267497097 l mu 1 11 6.01226677801173 l mu 1 12 7.10896841491137 l mu 1 13 8.28827556648400 l mu 1 14 9.54994699729455 l mu 2 0 -0.13087997851415 l mu 2 1 0.07578763013576 l mu 2 2 0.27501340839572 l mu 2 3 0.57953132674644 l mu 2 4 0.98166535179166 l mu 2 5 1.47608601298606 l mu 2 6 2.06113077917400 l mu 2 7 2.73527200527718 l mu 2 8 3.49750453230597 l mu 2 9 4.34702158153812 l mu 2 10 5.28325180561587 l mu 2 11 6.30612106076352 l mu 2 12 7.41595326307417 l mu 2 13 8.61311417528456 l mu 2 14 9.89771531188826 l mu 3 0 0.13579008283784 l mu 3 1 0.32618050736132 l mu 3 2 0.59163226069589 l mu 3 3 0.92558647640491 l mu 3 4 1.33382881871277 l mu 3 5 1.82844467263178 l mu 3 6 2.41237020620841 l mu 3 7 3.08496072691615 l mu 3 8 3.84583520847760 l mu 3 9 4.69548151670439 l mu 3 10 5.63437898018408 l mu 3 11 6.66278067793841 l mu 3 12 7.78089547258419 l mu 3 13 8.98886582122491 l mu 3 14 10.28660992533832 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15