***************************************************** ***************************************************** 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 # # Au_opt.dat, Au11a_1.pao # # # Aufcc_opt.dat, Au11b_1.pao # # # Au2_opt.dat, Au11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Au11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Au11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 79 max.occupied.N 6 total.electron 79.0 valence.electron 17.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # 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 0.300 # 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 6 Blochl.projector.num 2 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-15319.5282146246645 (Hartree) NormRD=35342.5540719445271 SCF= 2 Eeigen=-11926.3153592958006 (Hartree) NormRD=23841.3184456940216 SCF= 3 Eeigen=-11925.0873845486567 (Hartree) NormRD=23694.0546232925153 SCF= 4 Eeigen=-11912.0343383540439 (Hartree) NormRD=10900.0096152938768 SCF= 5 Eeigen=-11920.4791058771425 (Hartree) NormRD=5520.6269055300809 SCF= 6 Eeigen=-11785.5369826035312 (Hartree) NormRD=2739.3500002596679 SCF= 7 Eeigen=-11750.4837777342946 (Hartree) NormRD=1317.8670950939697 SCF= 8 Eeigen=-11736.0237254828444 (Hartree) NormRD=635.3414126646616 SCF= 9 Eeigen=-11728.1557160771845 (Hartree) NormRD=306.5970309057641 SCF= 10 Eeigen=-11723.4680116442796 (Hartree) NormRD=148.0498406042088 SCF= 11 Eeigen=-11720.5405668354360 (Hartree) NormRD= 71.5250141788379 SCF= 12 Eeigen=-11718.6635332196147 (Hartree) NormRD= 34.5684073729644 SCF= 13 Eeigen=-11717.4410743242061 (Hartree) NormRD= 16.7127524706422 SCF= 14 Eeigen=-11716.6371286492958 (Hartree) NormRD= 8.0825255729914 SCF= 15 Eeigen=-11716.1050451251922 (Hartree) NormRD= 3.9098877459744 SCF= 16 Eeigen=-11715.7513660508139 (Hartree) NormRD= 1.8918635615125 SCF= 17 Eeigen=-11715.5155520429798 (Hartree) NormRD= 0.9156206866890 SCF= 18 Eeigen=-11715.3579654167843 (Hartree) NormRD= 0.4432357272394 SCF= 19 Eeigen=-11715.2524678063473 (Hartree) NormRD= 0.2146057163664 SCF= 20 Eeigen=-11715.1817380364100 (Hartree) NormRD= 0.1039273423850 SCF= 21 Eeigen=-11715.1342582415618 (Hartree) NormRD= 0.0503379526436 SCF= 22 Eeigen=-11715.1023499791554 (Hartree) NormRD= 0.0243856362647 SCF= 23 Eeigen=-11715.0808843539035 (Hartree) NormRD= 0.0118152103961 SCF= 24 Eeigen=-11715.0664301038596 (Hartree) NormRD= 0.0057255075863 SCF= 25 Eeigen=-11715.0566882709300 (Hartree) NormRD= 0.0027749063881 SCF= 26 Eeigen=-11715.0501166247195 (Hartree) NormRD= 0.0013450591634 SCF= 27 Eeigen=-11715.0456801321561 (Hartree) NormRD= 0.0006520640891 SCF= 28 Eeigen=-11715.0426825882932 (Hartree) NormRD= 0.0003161494158 SCF= 29 Eeigen=-11715.0406557178067 (Hartree) NormRD= 0.0001533010877 SCF= 30 Eeigen=-11715.0392841233916 (Hartree) NormRD= 0.0000743441103 SCF= 31 Eeigen=-11715.0383554116161 (Hartree) NormRD= 0.0000360573893 SCF= 32 Eeigen=-11715.0377260992427 (Hartree) NormRD= 0.0000174898625 SCF= 33 Eeigen=-11715.0372993807268 (Hartree) NormRD= 0.0000084843991 SCF= 34 Eeigen=-11715.0370098508065 (Hartree) NormRD= 0.0000041162018 SCF= 35 Eeigen=-11715.0368132850381 (Hartree) NormRD= 0.0000019971538 SCF= 36 Eeigen=-11715.0366797556399 (Hartree) NormRD= 0.0000009690901 SCF= 37 Eeigen=-11715.0365889962923 (Hartree) NormRD= 0.0000004702765 SCF= 38 Eeigen=-11715.0365272738036 (Hartree) NormRD= 0.0000002282324 SCF= 39 Eeigen=-11715.0364852761686 (Hartree) NormRD= 0.0000001107734 SCF= 40 Eeigen=-11715.0364566854696 (Hartree) NormRD= 0.0000000537683 SCF= 41 Eeigen=-11715.0364372123277 (Hartree) NormRD= 0.0000000261005 SCF= 42 Eeigen=-11715.0364239428982 (Hartree) NormRD= 0.0000000126707 SCF= 43 Eeigen=-11715.0364148968692 (Hartree) NormRD= 0.0000000061515 SCF= 44 Eeigen=-11715.0364087272446 (Hartree) NormRD= 0.0000000029867 SCF= 45 Eeigen=-11715.0364045176993 (Hartree) NormRD= 0.0000000014502 SCF= 46 Eeigen=-11715.0364016443837 (Hartree) NormRD= 0.0000000007042 SCF= 47 Eeigen=-11715.0363996823125 (Hartree) NormRD= 0.0000000003420 SCF= 48 Eeigen=-11715.0363987385190 (Hartree) NormRD= 0.0000000002116 SCF= 49 Eeigen=-11715.0363984877276 (Hartree) NormRD= 0.0000000001818 SCF= 50 Eeigen=-11715.0363984387513 (Hartree) NormRD= 0.0000000001762 SCF= 51 Eeigen=-11715.0363984298929 (Hartree) NormRD= 0.0000000001752 SCF= 52 Eeigen=-11715.0363984267606 (Hartree) NormRD= 0.0000000001749 SCF= 53 Eeigen=-11715.0363984236083 (Hartree) NormRD= 0.0000000001745 SCF= 54 Eeigen=-11715.0363984204123 (Hartree) NormRD= 0.0000000001742 SCF= 55 Eeigen=-11715.0363984172836 (Hartree) NormRD= 0.0000000001738 SCF= 56 Eeigen=-11715.0363984140949 (Hartree) NormRD= 0.0000000001735 SCF= 57 Eeigen=-11715.0363984109808 (Hartree) NormRD= 0.0000000001731 SCF= 58 Eeigen=-11715.0363984078340 (Hartree) NormRD= 0.0000000001728 SCF= 59 Eeigen=-11715.0363984047181 (Hartree) NormRD= 0.0000000001724 SCF= 60 Eeigen=-11715.0363984015476 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2962.3442400633685 n= 2 l= 0 -522.5294457547725 n= 2 l= 1 -452.1295977398403 n= 3 l= 0 -123.3362004396795 n= 3 l= 1 -102.8940442425433 n= 3 l= 2 -80.9330391092238 n= 4 l= 0 -26.7689499633084 n= 4 l= 1 -20.0575712285663 n= 4 l= 2 -11.9641773626511 n= 4 l= 3 -2.9831888167130 n= 5 l= 0 -3.9718625781817 n= 5 l= 1 -2.1952096980254 n= 5 l= 2 -0.2528661690330 n= 6 l= 0 -0.2109935060134 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11715.0363984015476 Ekin = 21512.0917625491929 EHart = 7397.3759984224125 Exc = -359.3109115117037 Eec = -47554.8288104020830 Etot = Ekin + EHart + Exc + Eec Etot = -19004.6719609421816 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.21099403792312 l mu 0 1 0.04649470850360 l mu 0 2 0.26859540491222 l mu 0 3 0.60130775656220 l mu 0 4 1.03297713899287 l mu 0 5 1.55387538336823 l mu 0 6 2.15091194017604 l mu 0 7 2.80962336440116 l mu 0 8 3.52435126663690 l mu 0 9 4.30813655870176 l mu 0 10 5.17847584346802 l mu 0 11 6.13959883204966 l mu 0 12 7.18753988909833 l mu 0 13 8.31961914951587 l mu 0 14 9.53621969532566 l mu 1 0 -2.19524507223137 l mu 1 1 -0.02515125299662 l mu 1 2 0.12692061395265 l mu 1 3 0.37586654824295 l mu 1 4 0.73275667599251 l mu 1 5 1.19058213395737 l mu 1 6 1.74633621751483 l mu 1 7 2.39745477744060 l mu 1 8 3.14160666666801 l mu 1 9 3.97671799422211 l mu 1 10 4.90088219377197 l mu 1 11 5.91231216078582 l mu 1 12 7.00936263924804 l mu 1 13 8.19061771702029 l mu 1 14 9.45501677439277 l mu 2 0 -0.25286762719861 l mu 2 1 0.09228765404211 l mu 2 2 0.28477796019292 l mu 2 3 0.57894567901154 l mu 2 4 0.97186734223269 l mu 2 5 1.46106167478238 l mu 2 6 2.04381529140977 l mu 2 7 2.71835021495234 l mu 2 8 3.48308747590825 l mu 2 9 4.33654366011576 l mu 2 10 5.27749282938666 l mu 2 11 6.30513611322348 l mu 2 12 7.41915230745264 l mu 2 13 8.61957072995748 l mu 2 14 9.90651244795822 l mu 3 0 0.16558539038069 l mu 3 1 0.37802857598638 l mu 3 2 0.65920320969884 l mu 3 3 1.00673708624940 l mu 3 4 1.42916984600565 l mu 3 5 1.93606078529362 l mu 3 6 2.53459849461036 l mu 3 7 3.22730983739046 l mu 3 8 4.01434705613965 l mu 3 9 4.89499666140185 l mu 3 10 5.86798432932721 l mu 3 11 6.93158371839027 l mu 3 12 8.08387670085163 l mu 3 13 9.32314957185518 l mu 3 14 10.64827933282271 l mu 4 0 0.25174302413839 l mu 4 1 0.52105253671637 l mu 4 2 0.87136497412810 l mu 4 3 1.30024186395946 l mu 4 4 1.81379266662653 l mu 4 5 2.41712344573807 l mu 4 6 3.11068575495333 l mu 4 7 3.89067067520720 l mu 4 8 4.75294480079203 l mu 4 9 5.69701023438645 l mu 4 10 6.72514076946545 l mu 4 11 7.83843693307239 l mu 4 12 9.03626728586523 l mu 4 13 10.31891081659574 l mu 4 14 11.68802370280720 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15