*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-18258.1917426216569 (Hartree) NormRD=304414.2126875679241 SCF= 2 Eeigen=-15309.6801680127974 (Hartree) NormRD=317675.6733672094997 SCF= 3 Eeigen=-14732.5068158116028 (Hartree) NormRD=292572.6149486925569 SCF= 4 Eeigen=-14739.1467649405877 (Hartree) NormRD=284921.0423559612827 SCF= 5 Eeigen=-15117.0415653873442 (Hartree) NormRD=133809.4853927428194 SCF= 6 Eeigen=-14517.9767237221095 (Hartree) NormRD=60475.9440630436147 SCF= 7 Eeigen=-14038.7520084885418 (Hartree) NormRD=28870.2869598341458 SCF= 8 Eeigen=-13867.9191680113508 (Hartree) NormRD=13639.2419795203878 SCF= 9 Eeigen=-13781.5367803530571 (Hartree) NormRD=6451.0589973595443 SCF= 10 Eeigen=-13742.0853714265868 (Hartree) NormRD=3059.6235397582805 SCF= 11 Eeigen=-13726.8253596909326 (Hartree) NormRD=1455.2111981300654 SCF= 12 Eeigen=-13722.4961617813806 (Hartree) NormRD=694.0852526222363 SCF= 13 Eeigen=-13722.2842236747128 (Hartree) NormRD=331.9724808001072 SCF= 14 Eeigen=-13723.1702372929703 (Hartree) NormRD=159.1963269932824 SCF= 15 Eeigen=-13724.0549133462519 (Hartree) NormRD= 76.5273690561611 SCF= 16 Eeigen=-13724.6603594162043 (Hartree) NormRD= 36.8665501166535 SCF= 17 Eeigen=-13724.9958620331035 (Hartree) NormRD= 17.7949317675070 SCF= 18 Eeigen=-13725.1416658850903 (Hartree) NormRD= 8.6031063870302 SCF= 19 Eeigen=-13725.1720950951312 (Hartree) NormRD= 4.1652665483310 SCF= 20 Eeigen=-13725.1425700114251 (Hartree) NormRD= 2.0190715805254 SCF= 21 Eeigen=-13725.0864276868506 (Hartree) NormRD= 0.9797446464531 SCF= 22 Eeigen=-13725.0229771616650 (Hartree) NormRD= 0.4758363896871 SCF= 23 Eeigen=-13724.9626047527254 (Hartree) NormRD= 0.2312747735726 SCF= 24 Eeigen=-13724.9101742269704 (Hartree) NormRD= 0.1124780357841 SCF= 25 Eeigen=-13724.8664842815324 (Hartree) NormRD= 0.0547309922067 SCF= 26 Eeigen=-13724.8313867236411 (Hartree) NormRD= 0.0266427547840 SCF= 27 Eeigen=-13724.8038939868438 (Hartree) NormRD= 0.0129743439020 SCF= 28 Eeigen=-13724.7827539145619 (Hartree) NormRD= 0.0063200334634 SCF= 29 Eeigen=-13724.7664101841201 (Hartree) NormRD= 0.0030792734203 SCF= 30 Eeigen=-13724.7542932513625 (Hartree) NormRD= 0.0015005738263 SCF= 31 Eeigen=-13724.7453367024591 (Hartree) NormRD= 0.0007313554411 SCF= 32 Eeigen=-13724.7387508257016 (Hartree) NormRD= 0.0003564908050 SCF= 33 Eeigen=-13724.7339288585408 (Hartree) NormRD= 0.0001737800688 SCF= 34 Eeigen=-13724.7304132628869 (Hartree) NormRD= 0.0000847177477 SCF= 35 Eeigen=-13724.7278622847152 (Hartree) NormRD= 0.0000413011984 SCF= 36 Eeigen=-13724.7260187407301 (Hartree) NormRD= 0.0000201352594 SCF= 37 Eeigen=-13724.7246911170641 (Hartree) NormRD= 0.0000098163924 SCF= 38 Eeigen=-13724.7237379695889 (Hartree) NormRD= 0.0000047856573 SCF= 39 Eeigen=-13724.7230555297210 (Hartree) NormRD= 0.0000023330396 SCF= 40 Eeigen=-13724.7225680931060 (Hartree) NormRD= 0.0000011373394 SCF= 41 Eeigen=-13724.7222206910155 (Hartree) NormRD= 0.0000005544250 SCF= 42 Eeigen=-13724.7219735745130 (Hartree) NormRD= 0.0000002702578 SCF= 43 Eeigen=-13724.7217981020858 (Hartree) NormRD= 0.0000001317330 SCF= 44 Eeigen=-13724.7216737008384 (Hartree) NormRD= 0.0000000642082 SCF= 45 Eeigen=-13724.7215856340117 (Hartree) NormRD= 0.0000000312943 SCF= 46 Eeigen=-13724.7215233714905 (Hartree) NormRD= 0.0000000152517 SCF= 47 Eeigen=-13724.7214794054580 (Hartree) NormRD= 0.0000000074328 SCF= 48 Eeigen=-13724.7214483938424 (Hartree) NormRD= 0.0000000036221 SCF= 49 Eeigen=-13724.7214265418479 (Hartree) NormRD= 0.0000000017650 SCF= 50 Eeigen=-13724.7214111585890 (Hartree) NormRD= 0.0000000008600 SCF= 51 Eeigen=-13724.7214003385889 (Hartree) NormRD= 0.0000000004190 SCF= 52 Eeigen=-13724.7213937988217 (Hartree) NormRD= 0.0000000002296 SCF= 53 Eeigen=-13724.7213917600402 (Hartree) NormRD= 0.0000000001824 SCF= 54 Eeigen=-13724.7213913421583 (Hartree) NormRD= 0.0000000001734 SCF= 55 Eeigen=-13724.7213912678271 (Hartree) NormRD= 0.0000000001718 SCF= 56 Eeigen=-13724.7213912515035 (Hartree) NormRD= 0.0000000001714 SCF= 57 Eeigen=-13724.7213912351690 (Hartree) NormRD= 0.0000000001711 SCF= 58 Eeigen=-13724.7213912188763 (Hartree) NormRD= 0.0000000001708 SCF= 59 Eeigen=-13724.7213912025654 (Hartree) NormRD= 0.0000000001704 SCF= 60 Eeigen=-13724.7213911863109 (Hartree) NormRD= 0.0000000001701 SCF= 61 Eeigen=-13724.7213911700655 (Hartree) NormRD= 0.0000000001697 SCF= 62 Eeigen=-13724.7213911537838 (Hartree) NormRD= 0.0000000001694 SCF= 63 Eeigen=-13724.7213911375202 (Hartree) NormRD= 0.0000000001690 SCF= 64 Eeigen=-13724.7213911213603 (Hartree) NormRD= 0.0000000001687 SCF= 65 Eeigen=-13724.7213911051458 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3388.2049263411709 n= 2 l= 0 -612.3621911369867 n= 2 l= 1 -527.1916041577192 n= 3 l= 0 -148.6035742733661 n= 3 l= 1 -124.2743979808233 n= 3 l= 2 -98.4825331718739 n= 4 l= 0 -34.4333677194506 n= 4 l= 1 -26.4122895064640 n= 4 l= 2 -16.8380636936848 n= 4 l= 3 -6.2709675379163 n= 5 l= 0 -6.1808619825512 n= 5 l= 1 -3.8695763695088 n= 5 l= 2 -1.1830276990873 n= 6 l= 0 -0.5764674261982 n= 6 l= 1 -0.1704035203299 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13724.7213911051458 Ekin = 25114.8102145863486 EHart = 8513.4972857946996 Exc = -392.3068386671929 Eec = -55345.6241703181440 Etot = Ekin + EHart + Exc + Eec Etot = -22109.6235086042871 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.57496868113005 l mu 0 1 0.21752533048822 l mu 0 2 1.09662800332555 l mu 0 3 2.29226207621906 l mu 0 4 3.64554898614426 l mu 1 0 -3.86367915581498 l mu 1 1 -0.18664495298383 l mu 1 2 0.43375604111026 l mu 1 3 1.39064805782201 l mu 1 4 2.71042789033138 l mu 2 0 -1.17900994759772 l mu 2 1 0.22564852134671 l mu 2 2 0.91023859740194 l mu 2 3 1.99439869862715 l mu 2 4 3.43601549477228 l mu 3 0 0.42769293807791 l mu 3 1 0.92169434662973 l mu 3 2 1.72308940833372 l mu 3 3 2.89019868700287 l mu 3 4 4.40159453301110 l mu 4 0 0.78160273342472 l mu 4 1 1.63238926660002 l mu 4 2 2.73882839400358 l mu 4 3 4.14308993419713 l mu 4 4 5.86234282732288 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5