***************************************************** ***************************************************** 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, Zn10Ha_1.pao # # # Znfcc_opt.dat, Zn10Hb_1.pao # # # ZnO_opt.dat, Zn10Hc_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zn10.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zn10.0Hp # 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 10.0 # 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=-1050.7738080796014 (Hartree) NormRD= 11.3287048561688 SCF= 2 Eeigen=-1045.7869332134728 (Hartree) NormRD= 14.0117448635434 SCF= 3 Eeigen=-1045.7758299380480 (Hartree) NormRD= 13.9944100845573 SCF= 4 Eeigen=-1033.6420582115315 (Hartree) NormRD= 1.3781609403255 SCF= 5 Eeigen=-1047.3846692994937 (Hartree) NormRD= 0.6636282110575 SCF= 6 Eeigen=-1027.0517276569169 (Hartree) NormRD= 1.3191639303314 SCF= 7 Eeigen=-1038.3033739735063 (Hartree) NormRD= 0.0074988601223 SCF= 8 Eeigen=-1038.1866541360673 (Hartree) NormRD= 0.0041642472364 SCF= 9 Eeigen=-1038.0599851819934 (Hartree) NormRD= 0.0007582352226 SCF= 10 Eeigen=-1038.0481625770174 (Hartree) NormRD= 0.0000823928619 SCF= 11 Eeigen=-1038.0211465251864 (Hartree) NormRD= 0.0000089915757 SCF= 12 Eeigen=-1038.0611548396246 (Hartree) NormRD= 0.0000047744363 SCF= 13 Eeigen=-1038.0038628829238 (Hartree) NormRD= 0.0000091905344 SCF= 14 Eeigen=-1038.0330479471547 (Hartree) NormRD= 0.0000002416475 SCF= 15 Eeigen=-1038.0376342118786 (Hartree) NormRD= 0.0000000204724 SCF= 16 Eeigen=-1038.0383050279434 (Hartree) NormRD= 0.0000000090156 SCF= 17 Eeigen=-1038.0383952607151 (Hartree) NormRD= 0.0000000024144 SCF= 18 Eeigen=-1038.0383657117663 (Hartree) NormRD= 0.0000000002874 SCF= 19 Eeigen=-1038.0384516166798 (Hartree) NormRD= 0.0000000000409 SCF= 20 Eeigen=-1038.0384200786625 (Hartree) NormRD= 0.0000000000171 SCF= 21 Eeigen=-1038.0384197262290 (Hartree) NormRD= 0.0000000000168 SCF= 22 Eeigen=-1038.0384196847413 (Hartree) NormRD= 0.0000000000167 SCF= 23 Eeigen=-1038.0384196434086 (Hartree) NormRD= 0.0000000000167 SCF= 24 Eeigen=-1038.0384196022380 (Hartree) NormRD= 0.0000000000167 SCF= 25 Eeigen=-1038.0384195612123 (Hartree) NormRD= 0.0000000000166 SCF= 26 Eeigen=-1038.0384195203515 (Hartree) NormRD= 0.0000000000166 SCF= 27 Eeigen=-1038.0384194796416 (Hartree) NormRD= 0.0000000000165 SCF= 28 Eeigen=-1038.0384194390847 (Hartree) NormRD= 0.0000000000165 SCF= 29 Eeigen=-1038.0384193986797 (Hartree) NormRD= 0.0000000000165 SCF= 30 Eeigen=-1038.0384193584257 (Hartree) NormRD= 0.0000000000164 SCF= 31 Eeigen=-1038.0384193183268 (Hartree) NormRD= 0.0000000000164 SCF= 32 Eeigen=-1038.0384192783756 (Hartree) NormRD= 0.0000000000164 SCF= 33 Eeigen=-1038.0384192385750 (Hartree) NormRD= 0.0000000000163 SCF= 34 Eeigen=-1038.0384191989319 (Hartree) NormRD= 0.0000000000163 SCF= 35 Eeigen=-1038.0384191594285 (Hartree) NormRD= 0.0000000000162 SCF= 36 Eeigen=-1038.0384191200746 (Hartree) NormRD= 0.0000000000162 SCF= 37 Eeigen=-1038.0384190808768 (Hartree) NormRD= 0.0000000000162 SCF= 38 Eeigen=-1038.0384190418210 (Hartree) NormRD= 0.0000000000161 SCF= 39 Eeigen=-1038.0384190029063 (Hartree) NormRD= 0.0000000000161 SCF= 40 Eeigen=-1038.0384189641429 (Hartree) NormRD= 0.0000000000160 SCF= 41 Eeigen=-1038.0384189255278 (Hartree) NormRD= 0.0000000000160 SCF= 42 Eeigen=-1038.0384188870614 (Hartree) NormRD= 0.0000000000160 SCF= 43 Eeigen=-1038.0384188487378 (Hartree) NormRD= 0.0000000000159 SCF= 44 Eeigen=-1038.0384188105588 (Hartree) NormRD= 0.0000000000159 SCF= 45 Eeigen=-1038.0384187725256 (Hartree) NormRD= 0.0000000000159 SCF= 46 Eeigen=-1038.0384187346349 (Hartree) NormRD= 0.0000000000158 SCF= 47 Eeigen=-1038.0384186968845 (Hartree) NormRD= 0.0000000000158 SCF= 48 Eeigen=-1038.0384186592805 (Hartree) NormRD= 0.0000000000157 SCF= 49 Eeigen=-1038.0384186218059 (Hartree) NormRD= 0.0000000000157 SCF= 50 Eeigen=-1038.0384185844832 (Hartree) NormRD= 0.0000000000157 SCF= 51 Eeigen=-1038.0384185472969 (Hartree) NormRD= 0.0000000000156 SCF= 52 Eeigen=-1038.0384185102564 (Hartree) NormRD= 0.0000000000156 SCF= 53 Eeigen=-1038.0384184733532 (Hartree) NormRD= 0.0000000000156 SCF= 54 Eeigen=-1038.0384184365876 (Hartree) NormRD= 0.0000000000155 SCF= 55 Eeigen=-1038.0384183999661 (Hartree) NormRD= 0.0000000000155 SCF= 56 Eeigen=-1038.0384183634778 (Hartree) NormRD= 0.0000000000155 SCF= 57 Eeigen=-1038.0384183271262 (Hartree) NormRD= 0.0000000000154 SCF= 58 Eeigen=-1038.0384182909122 (Hartree) NormRD= 0.0000000000154 SCF= 59 Eeigen=-1038.0384182548432 (Hartree) NormRD= 0.0000000000153 SCF= 60 Eeigen=-1038.0384182189052 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -349.8117834421772 n= 2 l= 0 -42.5393344504137 n= 2 l= 1 -36.8839618603912 n= 3 l= 0 -4.7451242821654 n= 3 l= 1 -3.0635500366657 n= 3 l= 2 -0.3722534966161 n= 4 l= 0 -0.2191637604451 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1038.0384182189052 Ekin = 1826.1004973129070 EHart = 778.9274545772042 Exc = -71.5450000686282 Eec = -4329.2564527496706 Etot = Ekin + EHart + Exc + Eec Etot = -1795.7735009281876 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -4.74511920670053 l mu 0 1 -0.29174466477816 l mu 0 2 0.03750300783030 l mu 0 3 0.28716732513098 l mu 0 4 0.66347701403079 l mu 0 5 1.15952035764009 l mu 0 6 1.76917913991152 l mu 0 7 2.48936512223206 l mu 0 8 3.31862435005766 l mu 0 9 4.25624139082775 l mu 0 10 5.30182191341736 l mu 0 11 6.45495557124395 l mu 0 12 7.71497978841610 l mu 0 13 9.08091654677915 l mu 0 14 10.55157096869635 l mu 1 0 -3.06354867865434 l mu 1 1 -0.03421648899844 l mu 1 2 0.14129072082438 l mu 1 3 0.43211400717338 l mu 1 4 0.84565882849836 l mu 1 5 1.37783868941670 l mu 1 6 2.02619378824996 l mu 1 7 2.78777191873894 l mu 1 8 3.66004696785393 l mu 1 9 4.64077196123825 l mu 1 10 5.72795713391570 l mu 1 11 6.92003042441660 l mu 1 12 8.21602864161764 l mu 1 13 9.61568608737995 l mu 1 14 11.11933478534161 l mu 2 0 -0.37225584138242 l mu 2 1 0.10259358545107 l mu 2 2 0.31728632428955 l mu 2 3 0.64731313759059 l mu 2 4 1.09537593172856 l mu 2 5 1.65777185368416 l mu 2 6 2.33439935668468 l mu 2 7 3.12526758029336 l mu 2 8 4.02971776856008 l mu 2 9 5.04651551452970 l mu 2 10 6.17384742133034 l mu 2 11 7.40938284374306 l mu 2 12 8.75047351550431 l mu 2 13 10.19451109581103 l mu 2 14 11.73944509676836 l mu 3 0 0.19850313703908 l mu 3 1 0.46664641073673 l mu 3 2 0.83057622915863 l mu 3 3 1.29360498719521 l mu 3 4 1.85370413783536 l mu 3 5 2.50908835586674 l mu 3 6 3.26040436542482 l mu 3 7 4.10924930197281 l mu 3 8 5.05770992643520 l mu 3 9 6.10798401122560 l mu 3 10 7.26209735312571 l mu 3 11 8.52177710001773 l mu 3 12 9.88835797122258 l mu 3 13 11.36270919438170 l mu 3 14 12.94522185366997 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15