***************************************************** ***************************************************** 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 # # As_opt11.dat, As11a_1.pao # # # Asbcc_opt11.dat, As11b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.500 # 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 5 Blochl.projector.num 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 3.40 # 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 70 # 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 0.5 # default=1.0 pcc.ratio.origin 6.0 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 3000 # 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=-1673.7828590849813 (Hartree) NormRD=4305.9907489437073 SCF= 2 Eeigen=-1607.0748188713469 (Hartree) NormRD=4678.5097691078872 SCF= 3 Eeigen=-1607.1995936814624 (Hartree) NormRD=4669.2631172291367 SCF= 4 Eeigen=-1599.1462481231863 (Hartree) NormRD=1056.0669817467156 SCF= 5 Eeigen=-1437.1419782661599 (Hartree) NormRD=211.9157438004869 SCF= 6 Eeigen=-1373.8547005616931 (Hartree) NormRD= 73.0604236318278 SCF= 7 Eeigen=-1320.3002872574464 (Hartree) NormRD= 15.5402465246016 SCF= 8 Eeigen=-1319.3220533145395 (Hartree) NormRD= 3.7609378847624 SCF= 9 Eeigen=-1318.0183931749978 (Hartree) NormRD= 0.9040211684199 SCF= 10 Eeigen=-1317.6565744982181 (Hartree) NormRD= 0.2193017998643 SCF= 11 Eeigen=-1317.4478050569744 (Hartree) NormRD= 0.0532560938140 SCF= 12 Eeigen=-1317.3579752246296 (Hartree) NormRD= 0.0129815008282 SCF= 13 Eeigen=-1317.3119999127582 (Hartree) NormRD= 0.0031708376059 SCF= 14 Eeigen=-1317.2896638937757 (Hartree) NormRD= 0.0007762531076 SCF= 15 Eeigen=-1317.2784592177086 (Hartree) NormRD= 0.0001903603821 SCF= 16 Eeigen=-1317.2728953940032 (Hartree) NormRD= 0.0000467535981 SCF= 17 Eeigen=-1317.2701205997564 (Hartree) NormRD= 0.0000114973934 SCF= 18 Eeigen=-1317.2687410632682 (Hartree) NormRD= 0.0000028304253 SCF= 19 Eeigen=-1317.2680556759390 (Hartree) NormRD= 0.0000006974291 SCF= 20 Eeigen=-1317.2677158486374 (Hartree) NormRD= 0.0000001719852 SCF= 21 Eeigen=-1317.2675476289128 (Hartree) NormRD= 0.0000000424407 SCF= 22 Eeigen=-1317.2674644943302 (Hartree) NormRD= 0.0000000104795 SCF= 23 Eeigen=-1317.2674235503735 (Hartree) NormRD= 0.0000000025891 SCF= 24 Eeigen=-1317.2674033834551 (Hartree) NormRD= 0.0000000006400 SCF= 25 Eeigen=-1317.2673934810794 (Hartree) NormRD= 0.0000000001583 SCF= 26 Eeigen=-1317.2673903768689 (Hartree) NormRD= 0.0000000000728 SCF= 27 Eeigen=-1317.2673900462601 (Hartree) NormRD= 0.0000000000656 SCF= 28 Eeigen=-1317.2673900234317 (Hartree) NormRD= 0.0000000000651 SCF= 29 Eeigen=-1317.2673900172717 (Hartree) NormRD= 0.0000000000650 SCF= 30 Eeigen=-1317.2673900111149 (Hartree) NormRD= 0.0000000000649 SCF= 31 Eeigen=-1317.2673900049599 (Hartree) NormRD= 0.0000000000647 SCF= 32 Eeigen=-1317.2673899988133 (Hartree) NormRD= 0.0000000000646 SCF= 33 Eeigen=-1317.2673899926726 (Hartree) NormRD= 0.0000000000645 SCF= 34 Eeigen=-1317.2673899865397 (Hartree) NormRD= 0.0000000000643 SCF= 35 Eeigen=-1317.2673899804099 (Hartree) NormRD= 0.0000000000642 SCF= 36 Eeigen=-1317.2673899742897 (Hartree) NormRD= 0.0000000000641 SCF= 37 Eeigen=-1317.2673899681718 (Hartree) NormRD= 0.0000000000640 SCF= 38 Eeigen=-1317.2673899620627 (Hartree) NormRD= 0.0000000000638 SCF= 39 Eeigen=-1317.2673899559611 (Hartree) NormRD= 0.0000000000637 SCF= 40 Eeigen=-1317.2673899498657 (Hartree) NormRD= 0.0000000000636 SCF= 41 Eeigen=-1317.2673899437734 (Hartree) NormRD= 0.0000000000634 SCF= 42 Eeigen=-1317.2673899376962 (Hartree) NormRD= 0.0000000000633 SCF= 43 Eeigen=-1317.2673899316194 (Hartree) NormRD= 0.0000000000632 SCF= 44 Eeigen=-1317.2673899255476 (Hartree) NormRD= 0.0000000000631 SCF= 45 Eeigen=-1317.2673899194817 (Hartree) NormRD= 0.0000000000629 SCF= 46 Eeigen=-1317.2673899134227 (Hartree) NormRD= 0.0000000000628 SCF= 47 Eeigen=-1317.2673899073711 (Hartree) NormRD= 0.0000000000627 SCF= 48 Eeigen=-1317.2673899013203 (Hartree) NormRD= 0.0000000000626 SCF= 49 Eeigen=-1317.2673898952778 (Hartree) NormRD= 0.0000000000624 SCF= 50 Eeigen=-1317.2673898892449 (Hartree) NormRD= 0.0000000000623 SCF= 51 Eeigen=-1317.2673898832177 (Hartree) NormRD= 0.0000000000622 SCF= 52 Eeigen=-1317.2673898771980 (Hartree) NormRD= 0.0000000000621 SCF= 53 Eeigen=-1317.2673898711896 (Hartree) NormRD= 0.0000000000619 SCF= 54 Eeigen=-1317.2673898651797 (Hartree) NormRD= 0.0000000000618 SCF= 55 Eeigen=-1317.2673898591750 (Hartree) NormRD= 0.0000000000617 SCF= 56 Eeigen=-1317.2673898531787 (Hartree) NormRD= 0.0000000000616 SCF= 57 Eeigen=-1317.2673898471819 (Hartree) NormRD= 0.0000000000614 SCF= 58 Eeigen=-1317.2673898411963 (Hartree) NormRD= 0.0000000000613 SCF= 59 Eeigen=-1317.2673898352170 (Hartree) NormRD= 0.0000000000612 SCF= 60 Eeigen=-1317.2673898292505 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -430.3622955623547 n= 2 l= 0 -54.5987335143602 n= 2 l= 1 -47.8890608188960 n= 3 l= 0 -6.9882117315615 n= 3 l= 1 -4.9107513790606 n= 3 l= 2 -1.4933835315495 n= 4 l= 0 -0.5320713736515 n= 4 l= 1 -0.1906856540536 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1317.2673898292505 Ekin = 2306.6345048973872 EHart = 968.0851414480073 Exc = -83.8798966268050 Eec = -5451.3255188140856 Etot = Ekin + EHart + Exc + Eec Etot = -2260.4857690954959 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.53207290167553 l mu 0 1 -0.23237665407279 l mu 0 2 -0.01621511321280 l mu 0 3 0.26066641339278 l mu 0 4 0.64672526203144 l mu 0 5 1.13080181368258 l mu 0 6 1.70482370875507 l mu 0 7 2.36063054743783 l mu 0 8 3.08969475225000 l mu 0 9 3.88596413933575 l mu 0 10 4.75122967894405 l mu 0 11 5.69592331561654 l mu 0 12 6.73081510934320 l mu 0 13 7.85979532222977 l mu 0 14 9.08073751398102 l mu 1 0 -0.19068260994897 l mu 1 1 -0.14634545388030 l mu 1 2 0.05439687613708 l mu 1 3 0.34849881633618 l mu 1 4 0.74552625412107 l mu 1 5 1.23480522862447 l mu 1 6 1.80834920288425 l mu 1 7 2.45995815227147 l mu 1 8 3.18749943219644 l mu 1 9 3.99502614579426 l mu 1 10 4.89022932001864 l mu 1 11 5.87885743003740 l mu 1 12 6.96212767493067 l mu 1 13 8.13785012475427 l mu 1 14 9.40234538901259 l mu 2 0 -1.49338402807589 l mu 2 1 -0.16780548827736 l mu 2 2 0.00370009871828 l mu 2 3 0.24431574346150 l mu 2 4 0.59113992141862 l mu 2 5 1.03958563152130 l mu 2 6 1.58750638628697 l mu 2 7 2.23249618429290 l mu 2 8 2.97197836261720 l mu 2 9 3.80306560546964 l mu 2 10 4.72249651241078 l mu 2 11 5.72683298667866 l mu 2 12 6.81308116064895 l mu 2 13 7.97970617205775 l mu 2 14 9.22753583333860 l mu 3 0 0.00113458913252 l mu 3 1 0.17891195380455 l mu 3 2 0.44706783484772 l mu 3 3 0.81248890027749 l mu 3 4 1.27479667334111 l mu 3 5 1.83316105140325 l mu 3 6 2.48617591994899 l mu 3 7 3.23110469694652 l mu 3 8 4.06381194054335 l mu 3 9 4.97880349105757 l mu 3 10 5.96981970217072 l mu 3 11 7.03179292713128 l mu 3 12 8.16413205142319 l mu 3 13 9.37251524865504 l mu 3 14 10.66572614539124 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15