***************************************************** ***************************************************** 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, Au9a_1.pao # # # Aufcc_opt.dat, Au9b_1.pao # # # Au2_opt.dat, Au9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Au9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Au9.0p # 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 9.0 # 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=-15319.5386060318888 (Hartree) NormRD=35334.6755425609008 SCF= 2 Eeigen=-11926.3444059762896 (Hartree) NormRD=23841.3492744973410 SCF= 3 Eeigen=-11925.2972715826363 (Hartree) NormRD=23694.0056625544385 SCF= 4 Eeigen=-11912.6820368756835 (Hartree) NormRD=10906.1696354491341 SCF= 5 Eeigen=-11921.7887299308441 (Hartree) NormRD=5518.3336728253644 SCF= 6 Eeigen=-11785.6812687393049 (Hartree) NormRD=2738.7357543718999 SCF= 7 Eeigen=-11750.3734798279493 (Hartree) NormRD=1317.5829416531628 SCF= 8 Eeigen=-11735.8927353721519 (Hartree) NormRD=635.2231467032314 SCF= 9 Eeigen=-11728.0390049066536 (Hartree) NormRD=306.5502330668436 SCF= 10 Eeigen=-11723.3669533719858 (Hartree) NormRD=148.0321234759559 SCF= 11 Eeigen=-11720.4513284417299 (Hartree) NormRD= 71.5186698975280 SCF= 12 Eeigen=-11718.5823065377754 (Hartree) NormRD= 34.5663261087136 SCF= 13 Eeigen=-11717.3650182601123 (Hartree) NormRD= 16.7121794856975 SCF= 14 Eeigen=-11716.5643180765928 (Hartree) NormRD= 8.0824378906124 SCF= 15 Eeigen=-11716.0342317275754 (Hartree) NormRD= 3.9099278465509 SCF= 16 Eeigen=-11715.6817615776254 (Hartree) NormRD= 1.8919188301795 SCF= 17 Eeigen=-11715.4466677739110 (Hartree) NormRD= 0.9156630044679 SCF= 18 Eeigen=-11715.2895029122992 (Hartree) NormRD= 0.4432629660572 SCF= 19 Eeigen=-11715.1842473634824 (Hartree) NormRD= 0.2146218335151 SCF= 20 Eeigen=-11715.1136529922733 (Hartree) NormRD= 0.1039364173927 SCF= 21 Eeigen=-11715.0662463030130 (Hartree) NormRD= 0.0503428989153 SCF= 22 Eeigen=-11715.0343754710175 (Hartree) NormRD= 0.0243882713070 SCF= 23 Eeigen=-11715.0129273587772 (Hartree) NormRD= 0.0118165907566 SCF= 24 Eeigen=-11714.9984799093472 (Hartree) NormRD= 0.0057262214772 SCF= 25 Eeigen=-11714.9887396998329 (Hartree) NormRD= 0.0027752719136 SCF= 26 Eeigen=-11714.9821666795797 (Hartree) NormRD= 0.0013452448131 SCF= 27 Eeigen=-11714.9777278142446 (Hartree) NormRD= 0.0006521577613 SCF= 28 Eeigen=-11714.9747278598170 (Hartree) NormRD= 0.0003161964296 SCF= 29 Eeigen=-11714.9726987910253 (Hartree) NormRD= 0.0001533245787 SCF= 30 Eeigen=-11714.9713253955269 (Hartree) NormRD= 0.0000743558039 SCF= 31 Eeigen=-11714.9703951190295 (Hartree) NormRD= 0.0000360631910 SCF= 32 Eeigen=-11714.9697646262684 (Hartree) NormRD= 0.0000174927333 SCF= 33 Eeigen=-11714.9693370106288 (Hartree) NormRD= 0.0000084858164 SCF= 34 Eeigen=-11714.9690468079716 (Hartree) NormRD= 0.0000041169001 SCF= 35 Eeigen=-11714.9688497438256 (Hartree) NormRD= 0.0000019974972 SCF= 36 Eeigen=-11714.9687158498782 (Hartree) NormRD= 0.0000009692587 SCF= 37 Eeigen=-11714.9686248260368 (Hartree) NormRD= 0.0000004703591 SCF= 38 Eeigen=-11714.9685629134365 (Hartree) NormRD= 0.0000002282729 SCF= 39 Eeigen=-11714.9685207799521 (Hartree) NormRD= 0.0000001107932 SCF= 40 Eeigen=-11714.9684920928812 (Hartree) NormRD= 0.0000000537780 SCF= 41 Eeigen=-11714.9684725515599 (Hartree) NormRD= 0.0000000261052 SCF= 42 Eeigen=-11714.9684592342146 (Hartree) NormRD= 0.0000000126730 SCF= 43 Eeigen=-11714.9684501545726 (Hartree) NormRD= 0.0000000061527 SCF= 44 Eeigen=-11714.9684439615812 (Hartree) NormRD= 0.0000000029873 SCF= 45 Eeigen=-11714.9684397357159 (Hartree) NormRD= 0.0000000014505 SCF= 46 Eeigen=-11714.9684368510989 (Hartree) NormRD= 0.0000000007043 SCF= 47 Eeigen=-11714.9684348813153 (Hartree) NormRD= 0.0000000003420 SCF= 48 Eeigen=-11714.9684339335090 (Hartree) NormRD= 0.0000000002116 SCF= 49 Eeigen=-11714.9684336816808 (Hartree) NormRD= 0.0000000001818 SCF= 50 Eeigen=-11714.9684336324208 (Hartree) NormRD= 0.0000000001762 SCF= 51 Eeigen=-11714.9684336236060 (Hartree) NormRD= 0.0000000001752 SCF= 52 Eeigen=-11714.9684336205155 (Hartree) NormRD= 0.0000000001749 SCF= 53 Eeigen=-11714.9684336173759 (Hartree) NormRD= 0.0000000001745 SCF= 54 Eeigen=-11714.9684336142054 (Hartree) NormRD= 0.0000000001742 SCF= 55 Eeigen=-11714.9684336110640 (Hartree) NormRD= 0.0000000001738 SCF= 56 Eeigen=-11714.9684336079190 (Hartree) NormRD= 0.0000000001735 SCF= 57 Eeigen=-11714.9684336047831 (Hartree) NormRD= 0.0000000001731 SCF= 58 Eeigen=-11714.9684336016417 (Hartree) NormRD= 0.0000000001728 SCF= 59 Eeigen=-11714.9684335985239 (Hartree) NormRD= 0.0000000001724 SCF= 60 Eeigen=-11714.9684335953953 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2962.3505987227127 n= 2 l= 0 -522.5290624507190 n= 2 l= 1 -452.1286215654189 n= 3 l= 0 -123.3352597616686 n= 3 l= 1 -102.8929854296860 n= 3 l= 2 -80.9319425431148 n= 4 l= 0 -26.7678981208384 n= 4 l= 1 -20.0564901782455 n= 4 l= 2 -11.9630876475989 n= 4 l= 3 -2.9821002115769 n= 5 l= 0 -3.9707805592096 n= 5 l= 1 -2.1941202386514 n= 5 l= 2 -0.2518320239453 n= 6 l= 0 -0.2099047844225 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11714.9684335953953 Ekin = 21512.1251130552591 EHart = 7397.4624458306216 Exc = -359.3346928447997 Eec = -47554.9460892530406 Etot = Ekin + EHart + Exc + Eec Etot = -19004.6932232119580 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.20990574393828 l mu 0 1 0.09961337740636 l mu 0 2 0.46327250993585 l mu 0 3 0.98573183346247 l mu 0 4 1.64451347535484 l mu 0 5 2.40883673919630 l mu 0 6 3.25094164524435 l mu 0 7 4.18083132346352 l mu 0 8 5.23678627323817 l mu 0 9 6.43055762318258 l mu 0 10 7.75399837584435 l mu 0 11 9.20405042265909 l mu 0 12 10.78264949170935 l mu 0 13 12.48954938210839 l mu 0 14 14.32270830536715 l mu 1 0 -2.19415550053168 l mu 1 1 -0.01663538217458 l mu 1 2 0.21798619739754 l mu 1 3 0.61872607897449 l mu 1 4 1.18033789209806 l mu 1 5 1.89434667194172 l mu 1 6 2.75469324523284 l mu 1 7 3.75605475844277 l mu 1 8 4.89378697674721 l mu 1 9 6.16367366283674 l mu 1 10 7.56196584052366 l mu 1 11 9.08569964766436 l mu 1 12 10.73312024948807 l mu 1 13 12.50393578509773 l mu 1 14 14.39912786931660 l mu 2 0 -0.25183339859605 l mu 2 1 0.14040967612539 l mu 2 2 0.44621751747053 l mu 2 3 0.90629980386279 l mu 2 4 1.51662119204065 l mu 2 5 2.27072322266287 l mu 2 6 3.16451322149560 l mu 2 7 4.19437459206894 l mu 2 8 5.35726573025684 l mu 2 9 6.65131637066080 l mu 2 10 8.07598534690516 l mu 2 11 9.63149707176519 l mu 2 12 11.31792373171147 l mu 2 13 13.13465344954053 l mu 2 14 15.08060825285335 l mu 3 0 0.23947680473096 l mu 3 1 0.55015653554596 l mu 3 2 0.95250448852155 l mu 3 3 1.46228111359577 l mu 3 4 2.09998434460687 l mu 3 5 2.87970003059718 l mu 3 6 3.80490361503614 l mu 3 7 4.87473938101624 l mu 3 8 6.08649665434331 l mu 3 9 7.43614812217337 l mu 3 10 8.91934807641032 l mu 3 11 10.53285144389789 l mu 3 12 12.27546324815908 l mu 3 13 14.14766797859198 l mu 3 14 16.15018502156727 l mu 4 0 0.36935527214310 l mu 4 1 0.77483134609114 l mu 4 2 1.29488441603220 l mu 4 3 1.94191993475650 l mu 4 4 2.72653814962964 l mu 4 5 3.64619803676690 l mu 4 6 4.69111880090148 l mu 4 7 5.85835177010366 l mu 4 8 7.15238773236334 l mu 4 9 8.57443953502987 l mu 4 10 10.12386811676143 l mu 4 11 11.80366435706308 l mu 4 12 13.61584362590504 l mu 4 13 15.55906797442302 l mu 4 14 17.63246057885259 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15