***************************************************** ***************************************************** 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 # # Zn_opt.dat, Zn8Ha_1.pao # # # Znfcc_opt.dat, Zn8Hb_1.pao # # # ZnO_opt.dat, Zn8Hc_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zn8.0H Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zn8.0H # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 30 max.occupied.N 4 total.electron 30.0 valence.electron 20.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 8 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.40 # 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 0.06 # 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 8.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1050.7795147656864 (Hartree) NormRD= 11.3339078265409 SCF= 2 Eeigen=-1045.7920130587167 (Hartree) NormRD= 14.0148802740810 SCF= 3 Eeigen=-1045.7809174467570 (Hartree) NormRD= 13.9976751343460 SCF= 4 Eeigen=-1033.5761014029026 (Hartree) NormRD= 1.3809945890681 SCF= 5 Eeigen=-1047.2668477672278 (Hartree) NormRD= 0.6656538824913 SCF= 6 Eeigen=-1026.9633280804821 (Hartree) NormRD= 1.3138943245779 SCF= 7 Eeigen=-1038.1800317205332 (Hartree) NormRD= 0.0074396814838 SCF= 8 Eeigen=-1038.0723737686872 (Hartree) NormRD= 0.0041166711292 SCF= 9 Eeigen=-1037.9531689820465 (Hartree) NormRD= 0.0007540699215 SCF= 10 Eeigen=-1037.9373523925224 (Hartree) NormRD= 0.0000817569215 SCF= 11 Eeigen=-1037.9128647878704 (Hartree) NormRD= 0.0000084087444 SCF= 12 Eeigen=-1037.9469178094323 (Hartree) NormRD= 0.0000036681996 SCF= 13 Eeigen=-1037.8979857413947 (Hartree) NormRD= 0.0000067605091 SCF= 14 Eeigen=-1037.9236379854310 (Hartree) NormRD= 0.0000001386400 SCF= 15 Eeigen=-1037.9270137042784 (Hartree) NormRD= 0.0000000174947 SCF= 16 Eeigen=-1037.9274613433452 (Hartree) NormRD= 0.0000000081728 SCF= 17 Eeigen=-1037.9274829375947 (Hartree) NormRD= 0.0000000017061 SCF= 18 Eeigen=-1037.9275220807642 (Hartree) NormRD= 0.0000000001692 SCF= 19 Eeigen=-1037.9275055966150 (Hartree) NormRD= 0.0000000000165 SCF= 20 Eeigen=-1037.9275121666728 (Hartree) NormRD= 0.0000000000121 SCF= 21 Eeigen=-1037.9275122317918 (Hartree) NormRD= 0.0000000000120 SCF= 22 Eeigen=-1037.9275122649412 (Hartree) NormRD= 0.0000000000120 SCF= 23 Eeigen=-1037.9275122979732 (Hartree) NormRD= 0.0000000000120 SCF= 24 Eeigen=-1037.9275123308976 (Hartree) NormRD= 0.0000000000119 SCF= 25 Eeigen=-1037.9275123637160 (Hartree) NormRD= 0.0000000000119 SCF= 26 Eeigen=-1037.9275123964221 (Hartree) NormRD= 0.0000000000119 SCF= 27 Eeigen=-1037.9275124290309 (Hartree) NormRD= 0.0000000000119 SCF= 28 Eeigen=-1037.9275124615306 (Hartree) NormRD= 0.0000000000118 SCF= 29 Eeigen=-1037.9275124939231 (Hartree) NormRD= 0.0000000000118 SCF= 30 Eeigen=-1037.9275125262127 (Hartree) NormRD= 0.0000000000118 SCF= 31 Eeigen=-1037.9275125583920 (Hartree) NormRD= 0.0000000000118 SCF= 32 Eeigen=-1037.9275125904569 (Hartree) NormRD= 0.0000000000117 SCF= 33 Eeigen=-1037.9275126224302 (Hartree) NormRD= 0.0000000000117 SCF= 34 Eeigen=-1037.9275126542971 (Hartree) NormRD= 0.0000000000117 SCF= 35 Eeigen=-1037.9275126860482 (Hartree) NormRD= 0.0000000000117 SCF= 36 Eeigen=-1037.9275127177029 (Hartree) NormRD= 0.0000000000116 SCF= 37 Eeigen=-1037.9275127492563 (Hartree) NormRD= 0.0000000000116 SCF= 38 Eeigen=-1037.9275127807027 (Hartree) NormRD= 0.0000000000116 SCF= 39 Eeigen=-1037.9275128120485 (Hartree) NormRD= 0.0000000000116 SCF= 40 Eeigen=-1037.9275128432882 (Hartree) NormRD= 0.0000000000115 SCF= 41 Eeigen=-1037.9275128744289 (Hartree) NormRD= 0.0000000000115 SCF= 42 Eeigen=-1037.9275129054661 (Hartree) NormRD= 0.0000000000115 SCF= 43 Eeigen=-1037.9275129364021 (Hartree) NormRD= 0.0000000000115 SCF= 44 Eeigen=-1037.9275129672346 (Hartree) NormRD= 0.0000000000114 SCF= 45 Eeigen=-1037.9275129979706 (Hartree) NormRD= 0.0000000000114 SCF= 46 Eeigen=-1037.9275130286001 (Hartree) NormRD= 0.0000000000114 SCF= 47 Eeigen=-1037.9275130591332 (Hartree) NormRD= 0.0000000000113 SCF= 48 Eeigen=-1037.9275130895646 (Hartree) NormRD= 0.0000000000113 SCF= 49 Eeigen=-1037.9275131198976 (Hartree) NormRD= 0.0000000000113 SCF= 50 Eeigen=-1037.9275131501277 (Hartree) NormRD= 0.0000000000113 SCF= 51 Eeigen=-1037.9275131802697 (Hartree) NormRD= 0.0000000000112 SCF= 52 Eeigen=-1037.9275132103132 (Hartree) NormRD= 0.0000000000112 SCF= 53 Eeigen=-1037.9275132402597 (Hartree) NormRD= 0.0000000000112 SCF= 54 Eeigen=-1037.9275132700989 (Hartree) NormRD= 0.0000000000112 SCF= 55 Eeigen=-1037.9275132998405 (Hartree) NormRD= 0.0000000000112 SCF= 56 Eeigen=-1037.9275133294930 (Hartree) NormRD= 0.0000000000111 SCF= 57 Eeigen=-1037.9275133590381 (Hartree) NormRD= 0.0000000000111 SCF= 58 Eeigen=-1037.9275133884948 (Hartree) NormRD= 0.0000000000111 SCF= 59 Eeigen=-1037.9275134178545 (Hartree) NormRD= 0.0000000000111 SCF= 60 Eeigen=-1037.9275134471200 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -349.8096766780010 n= 2 l= 0 -42.5357275772954 n= 2 l= 1 -36.8801553026378 n= 3 l= 0 -4.7412501994424 n= 3 l= 1 -3.0596386556963 n= 3 l= 2 -0.3684025440244 n= 4 l= 0 -0.2157076736968 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1037.9275134471200 Ekin = 1826.1253086877070 EHart = 779.0422403746564 Exc = -71.5522898267160 Eec = -4329.3911186209880 Etot = Ekin + EHart + Exc + Eec Etot = -1795.7758593853405 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -4.74124516065297 l mu 0 1 -0.28854090005580 l mu 0 2 0.10075347777536 l mu 0 3 0.52421477718085 l mu 0 4 1.14525202450279 l mu 0 5 1.94978711030366 l mu 0 6 2.93060869659474 l mu 0 7 4.08506533564612 l mu 0 8 5.41205762874910 l mu 0 9 6.91057270080139 l mu 0 10 8.57874624819692 l mu 0 11 10.41378518253418 l mu 0 12 12.41261234183138 l mu 0 13 14.57279091801797 l mu 0 14 16.89323192464396 l mu 1 0 -3.05963753597474 l mu 1 1 -0.02165840455232 l mu 1 2 0.26108184780429 l mu 1 3 0.74623729386169 l mu 1 4 1.42532510463823 l mu 1 5 2.29293016995104 l mu 1 6 3.34160621107696 l mu 1 7 4.56517826344715 l mu 1 8 5.95838725928860 l mu 1 9 7.51735964029840 l mu 1 10 9.24029861278707 l mu 1 11 11.12753861397761 l mu 1 12 13.18063706878567 l mu 1 13 15.40093002845239 l mu 1 14 17.78846163190057 l mu 2 0 -0.36840490502728 l mu 2 1 0.16336871497379 l mu 2 2 0.51318941538344 l mu 2 3 1.05484497095872 l mu 2 4 1.78262537010696 l mu 2 5 2.69580825884272 l mu 2 6 3.79385918130183 l mu 2 7 5.07412478697069 l mu 2 8 6.53203019674793 l mu 2 9 8.16136177499243 l mu 2 10 9.95526597778512 l mu 2 11 11.90805094955583 l mu 2 12 14.01739747285148 l mu 2 13 16.28550969268980 l mu 2 14 18.71763366152034 l mu 3 0 0.30726743575817 l mu 3 1 0.72616008622660 l mu 3 2 1.29599236288322 l mu 3 3 2.01660153062014 l mu 3 4 2.88470828575521 l mu 3 5 3.90303255955586 l mu 3 6 5.07634546021122 l mu 3 7 6.41002881966550 l mu 3 8 7.90897866894962 l mu 3 9 9.57711654003510 l mu 3 10 11.41704493879176 l mu 3 11 13.42988915222000 l mu 3 12 15.61543294557598 l mu 3 13 17.97243990557803 l mu 3 14 20.49903310941524 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15