***************************************************** ***************************************************** 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 # # Fe_opt.dat, Fe10.0opt1.pao # # # Febcc_opt.dat, a part of Fe10.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe10.0p System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 14.0 # # 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 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 0.400 # 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 7 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smalleset_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 90 # 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 0.25 # default=1.0 pcc.ratio.origin 3.00 # 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 65.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-755.5174349583710 (Hartree) NormRD= 4.8838863980459 SCF= 2 Eeigen=-755.6767428216097 (Hartree) NormRD= 5.1561197622662 SCF= 3 Eeigen=-755.6625031654584 (Hartree) NormRD= 5.1505293464281 SCF= 4 Eeigen=-748.1272148839228 (Hartree) NormRD= 1.8074019085342 SCF= 5 Eeigen=-749.2741748066360 (Hartree) NormRD= 0.6409236619547 SCF= 6 Eeigen=-748.3542131154203 (Hartree) NormRD= 0.2253134253897 SCF= 7 Eeigen=-748.4544004527417 (Hartree) NormRD= 0.0797611934322 SCF= 8 Eeigen=-748.2826017985723 (Hartree) NormRD= 0.0281199052393 SCF= 9 Eeigen=-748.2811604926417 (Hartree) NormRD= 0.0099566343788 SCF= 10 Eeigen=-748.2452497699492 (Hartree) NormRD= 0.0035197380758 SCF= 11 Eeigen=-748.2405078470315 (Hartree) NormRD= 0.0012475694172 SCF= 12 Eeigen=-748.2324633686781 (Hartree) NormRD= 0.0004420594858 SCF= 13 Eeigen=-748.2305221837858 (Hartree) NormRD= 0.0001569024971 SCF= 14 Eeigen=-748.2286356837102 (Hartree) NormRD= 0.0000557039754 SCF= 15 Eeigen=-748.2280234983868 (Hartree) NormRD= 0.0000197986512 SCF= 16 Eeigen=-748.2275722036582 (Hartree) NormRD= 0.0000070400873 SCF= 17 Eeigen=-748.2274014155677 (Hartree) NormRD= 0.0000025053863 SCF= 18 Eeigen=-748.2272947021994 (Hartree) NormRD= 0.0000008920301 SCF= 19 Eeigen=-748.2272516778257 (Hartree) NormRD= 0.0000003178002 SCF= 20 Eeigen=-748.2272278648222 (Hartree) NormRD= 0.0000001132725 SCF= 21 Eeigen=-748.2272184550806 (Hartree) NormRD= 0.0000000403934 SCF= 22 Eeigen=-748.2272139461380 (Hartree) NormRD= 0.0000000144102 SCF= 23 Eeigen=-748.2272124775234 (Hartree) NormRD= 0.0000000051429 SCF= 24 Eeigen=-748.2272120337516 (Hartree) NormRD= 0.0000000018361 SCF= 25 Eeigen=-748.2272121092788 (Hartree) NormRD= 0.0000000006558 SCF= 26 Eeigen=-748.2272123060386 (Hartree) NormRD= 0.0000000002343 SCF= 27 Eeigen=-748.2272124499024 (Hartree) NormRD= 0.0000000001270 SCF= 28 Eeigen=-748.2272124799522 (Hartree) NormRD= 0.0000000001118 SCF= 29 Eeigen=-748.2272124836526 (Hartree) NormRD= 0.0000000001100 SCF= 30 Eeigen=-748.2272124841274 (Hartree) NormRD= 0.0000000001098 SCF= 31 Eeigen=-748.2272124845974 (Hartree) NormRD= 0.0000000001096 SCF= 32 Eeigen=-748.2272124850670 (Hartree) NormRD= 0.0000000001094 SCF= 33 Eeigen=-748.2272124855346 (Hartree) NormRD= 0.0000000001092 SCF= 34 Eeigen=-748.2272124860067 (Hartree) NormRD= 0.0000000001089 SCF= 35 Eeigen=-748.2272124864751 (Hartree) NormRD= 0.0000000001087 SCF= 36 Eeigen=-748.2272124869482 (Hartree) NormRD= 0.0000000001085 SCF= 37 Eeigen=-748.2272124874187 (Hartree) NormRD= 0.0000000001083 SCF= 38 Eeigen=-748.2272124878886 (Hartree) NormRD= 0.0000000001081 SCF= 39 Eeigen=-748.2272124883621 (Hartree) NormRD= 0.0000000001078 SCF= 40 Eeigen=-748.2272124888328 (Hartree) NormRD= 0.0000000001076 SCF= 41 Eeigen=-748.2272124892994 (Hartree) NormRD= 0.0000000001074 SCF= 42 Eeigen=-748.2272124897679 (Hartree) NormRD= 0.0000000001072 SCF= 43 Eeigen=-748.2272124902382 (Hartree) NormRD= 0.0000000001070 SCF= 44 Eeigen=-748.2272124907112 (Hartree) NormRD= 0.0000000001068 SCF= 45 Eeigen=-748.2272124911818 (Hartree) NormRD= 0.0000000001066 SCF= 46 Eeigen=-748.2272124916502 (Hartree) NormRD= 0.0000000001063 SCF= 47 Eeigen=-748.2272124921213 (Hartree) NormRD= 0.0000000001061 SCF= 48 Eeigen=-748.2272124925906 (Hartree) NormRD= 0.0000000001059 SCF= 49 Eeigen=-748.2272124930574 (Hartree) NormRD= 0.0000000001057 SCF= 50 Eeigen=-748.2272124935230 (Hartree) NormRD= 0.0000000001055 SCF= 51 Eeigen=-748.2272124939868 (Hartree) NormRD= 0.0000000001053 SCF= 52 Eeigen=-748.2272124944515 (Hartree) NormRD= 0.0000000001051 SCF= 53 Eeigen=-748.2272124949224 (Hartree) NormRD= 0.0000000001049 SCF= 54 Eeigen=-748.2272124953836 (Hartree) NormRD= 0.0000000001046 SCF= 55 Eeigen=-748.2272124958528 (Hartree) NormRD= 0.0000000001044 SCF= 56 Eeigen=-748.2272124963242 (Hartree) NormRD= 0.0000000001042 SCF= 57 Eeigen=-748.2272124967899 (Hartree) NormRD= 0.0000000001040 SCF= 58 Eeigen=-748.2272124972512 (Hartree) NormRD= 0.0000000001038 SCF= 59 Eeigen=-748.2272124977130 (Hartree) NormRD= 0.0000000001036 SCF= 60 Eeigen=-748.2272124981790 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -256.9439608355000 n= 2 l= 0 -30.0033735757389 n= 2 l= 1 -25.5582347716567 n= 3 l= 0 -3.3608061271560 n= 3 l= 1 -2.1168076889668 n= 3 l= 2 -0.2002048903437 n= 4 l= 0 -0.1728965802763 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -748.2272124981790 Ekin = 1288.2771144045580 EHart = 540.4703741581794 Exc = -55.6791789824007 Eec = -3045.3760355836312 Etot = Ekin + EHart + Exc + Eec Etot = -1272.3077260032944 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.17289699998031 l mu 0 1 0.06939822295341 l mu 0 2 0.35049100950167 l mu 0 3 0.75586108810330 l mu 0 4 1.27368559745354 l mu 0 5 1.88723408731849 l mu 0 6 2.57934175008894 l mu 0 7 3.34406262788957 l mu 0 8 4.19637259656732 l mu 0 9 5.15419716159451 l mu 0 10 6.22072709171965 l mu 0 11 7.39159718897028 l mu 0 12 8.66438988464375 l mu 0 13 10.03955492445487 l mu 0 14 11.51767095842753 l mu 1 0 -2.11680800344274 l mu 1 1 -0.03298085932968 l mu 1 2 0.14888832623180 l mu 1 3 0.45173745181249 l mu 1 4 0.87653417473748 l mu 1 5 1.42025102601759 l mu 1 6 2.07925724127144 l mu 1 7 2.85042660874461 l mu 1 8 3.73127281722127 l mu 1 9 4.71969651035020 l mu 1 10 5.81402580311430 l mu 1 11 7.01312587952573 l mu 1 12 8.31642876706971 l mu 1 13 9.72384852954022 l mu 1 14 11.23558194278437 l mu 2 0 -0.20020560731326 l mu 2 1 0.09799011021179 l mu 2 2 0.32087297711755 l mu 2 3 0.66498138489671 l mu 2 4 1.12942433614259 l mu 2 5 1.71166548292856 l mu 2 6 2.41134283027718 l mu 2 7 3.22660504408272 l mu 2 8 4.15419610504835 l mu 2 9 5.18981339637270 l mu 2 10 6.32886091975672 l mu 2 11 7.56786223469649 l mu 2 12 8.90602891521178 l mu 2 13 10.34568107757345 l mu 2 14 11.89062009243526 l mu 3 0 0.18962827520336 l mu 3 1 0.45303959513556 l mu 3 2 0.81271534803666 l mu 3 3 1.27121539269235 l mu 3 4 1.82453464878217 l mu 3 5 2.47378342857419 l mu 3 6 3.22264224308370 l mu 3 7 4.07532234774155 l mu 3 8 5.03533475460099 l mu 3 9 6.10488005723303 l mu 3 10 7.28482199735025 l mu 3 11 8.57486062121275 l mu 3 12 9.97382265232805 l mu 3 13 11.48005890445849 l mu 3 14 13.09188255395337 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15