*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bi7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 83 max.ocupied.N 6 total.electron 83.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 -3.70000 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 7.00000 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=-17615.1652426722212 (Hartree) NormRD=286340.7625802639523 SCF= 2 Eeigen=-14827.7850285849399 (Hartree) NormRD=299809.2057591698831 SCF= 3 Eeigen=-14310.1201707096970 (Hartree) NormRD=276351.8575264823739 SCF= 4 Eeigen=-14316.6036612131502 (Hartree) NormRD=269042.2637648840901 SCF= 5 Eeigen=-14681.3629582153317 (Hartree) NormRD=126403.5933469816518 SCF= 6 Eeigen=-14114.3041520136612 (Hartree) NormRD=56960.3817429135524 SCF= 7 Eeigen=-13714.3716030469022 (Hartree) NormRD=27176.5695577689730 SCF= 8 Eeigen=-13481.0023312676658 (Hartree) NormRD=12838.9770601904038 SCF= 9 Eeigen=-13365.8940019269903 (Hartree) NormRD=6075.4473175721778 SCF= 10 Eeigen=-13315.6383470962319 (Hartree) NormRD=2880.8501137589333 SCF= 11 Eeigen=-13297.0767388807180 (Hartree) NormRD=1369.3395351302443 SCF= 12 Eeigen=-13292.0738579686495 (Hartree) NormRD=652.6217012121781 SCF= 13 Eeigen=-13291.9536462832275 (Hartree) NormRD=311.8897161594785 SCF= 14 Eeigen=-13293.1104890566021 (Hartree) NormRD=149.4529527209534 SCF= 15 Eeigen=-13294.2796383514124 (Hartree) NormRD= 71.7941777425753 SCF= 16 Eeigen=-13295.1396913336266 (Hartree) NormRD= 34.5678720983852 SCF= 17 Eeigen=-13295.6877191237345 (Hartree) NormRD= 16.6764715549682 SCF= 18 Eeigen=-13296.0029082357705 (Hartree) NormRD= 8.0592382046955 SCF= 19 Eeigen=-13296.1657099346885 (Hartree) NormRD= 3.9010065003895 SCF= 20 Eeigen=-13296.2363640472267 (Hartree) NormRD= 1.8905074920909 SCF= 21 Eeigen=-13296.2555168074923 (Hartree) NormRD= 0.9171674801704 SCF= 22 Eeigen=-13296.2483581472188 (Hartree) NormRD= 0.4453690224287 SCF= 23 Eeigen=-13296.2292719559737 (Hartree) NormRD= 0.2164366039228 SCF= 24 Eeigen=-13296.2063405405497 (Hartree) NormRD= 0.1052504911207 SCF= 25 Eeigen=-13296.1843299231987 (Hartree) NormRD= 0.0512099800945 SCF= 26 Eeigen=-13296.1652890079149 (Hartree) NormRD= 0.0249275300491 SCF= 27 Eeigen=-13296.1492472065365 (Hartree) NormRD= 0.0121384669042 SCF= 28 Eeigen=-13296.1363002842536 (Hartree) NormRD= 0.0059125970523 SCF= 29 Eeigen=-13296.1261373738107 (Hartree) NormRD= 0.0028806978104 SCF= 30 Eeigen=-13296.1183025761111 (Hartree) NormRD= 0.0014037788029 SCF= 31 Eeigen=-13296.1123575602651 (Hartree) NormRD= 0.0006841691944 SCF= 32 Eeigen=-13296.1078993443643 (Hartree) NormRD= 0.0003334852130 SCF= 33 Eeigen=-13296.1045876419485 (Hartree) NormRD= 0.0001625641293 SCF= 34 Eeigen=-13296.1021467559840 (Hartree) NormRD= 0.0000792495690 SCF= 35 Eeigen=-13296.1003594642934 (Hartree) NormRD= 0.0000386352684 SCF= 36 Eeigen=-13296.0990580402649 (Hartree) NormRD= 0.0000188355433 SCF= 37 Eeigen=-13296.0981149485051 (Hartree) NormRD= 0.0000091827605 SCF= 38 Eeigen=-13296.0974343783819 (Hartree) NormRD= 0.0000044767627 SCF= 39 Eeigen=-13296.0969450524099 (Hartree) NormRD= 0.0000021824605 SCF= 40 Eeigen=-13296.0965943688188 (Hartree) NormRD= 0.0000010639392 SCF= 41 Eeigen=-13296.0963437697174 (Hartree) NormRD= 0.0000005186480 SCF= 42 Eeigen=-13296.0961651530688 (Hartree) NormRD= 0.0000002528202 SCF= 43 Eeigen=-13296.0960381381337 (Hartree) NormRD= 0.0000001232346 SCF= 44 Eeigen=-13296.0959480070487 (Hartree) NormRD= 0.0000000600667 SCF= 45 Eeigen=-13296.0958841712800 (Hartree) NormRD= 0.0000000292762 SCF= 46 Eeigen=-13296.0958390380238 (Hartree) NormRD= 0.0000000142684 SCF= 47 Eeigen=-13296.0958071789501 (Hartree) NormRD= 0.0000000069537 SCF= 48 Eeigen=-13296.0957847229674 (Hartree) NormRD= 0.0000000033887 SCF= 49 Eeigen=-13296.0957689162242 (Hartree) NormRD= 0.0000000016513 SCF= 50 Eeigen=-13296.0957578040579 (Hartree) NormRD= 0.0000000008046 SCF= 51 Eeigen=-13296.0957500012337 (Hartree) NormRD= 0.0000000003921 SCF= 52 Eeigen=-13296.0957455974567 (Hartree) NormRD= 0.0000000002247 SCF= 53 Eeigen=-13296.0957442867311 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-13296.0957440200509 (Hartree) NormRD= 0.0000000001761 SCF= 55 Eeigen=-13296.0957439721042 (Hartree) NormRD= 0.0000000001747 SCF= 56 Eeigen=-13296.0957439599188 (Hartree) NormRD= 0.0000000001744 SCF= 57 Eeigen=-13296.0957439476806 (Hartree) NormRD= 0.0000000001740 SCF= 58 Eeigen=-13296.0957439354079 (Hartree) NormRD= 0.0000000001737 SCF= 59 Eeigen=-13296.0957439232752 (Hartree) NormRD= 0.0000000001733 SCF= 60 Eeigen=-13296.0957439110680 (Hartree) NormRD= 0.0000000001730 SCF= 61 Eeigen=-13296.0957438989408 (Hartree) NormRD= 0.0000000001726 SCF= 62 Eeigen=-13296.0957438867081 (Hartree) NormRD= 0.0000000001723 SCF= 63 Eeigen=-13296.0957438746555 (Hartree) NormRD= 0.0000000001719 SCF= 64 Eeigen=-13296.0957438625010 (Hartree) NormRD= 0.0000000001716 SCF= 65 Eeigen=-13296.0957438504029 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3295.5839441554344 n= 2 l= 0 -592.9611093868193 n= 2 l= 1 -511.7032216154831 n= 3 l= 0 -143.1282454106365 n= 3 l= 1 -119.8418942325735 n= 3 l= 2 -94.8145048094422 n= 4 l= 0 -32.7466159593044 n= 4 l= 1 -25.0695460988507 n= 4 l= 2 -15.8024738239918 n= 4 l= 3 -5.5434725652487 n= 5 l= 0 -5.6981528784209 n= 5 l= 1 -3.5155084556622 n= 5 l= 2 -0.9814608818776 n= 6 l= 0 -0.5105110194793 n= 6 l= 1 -0.1548509160672 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13296.0957438504029 Ekin = 24292.9159152459688 EHart = 8284.5032173619984 Exc = -384.2525399532606 Eec = -53647.8243567308309 Etot = Ekin + EHart + Exc + Eec Etot = -21454.6577640761243 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.50908502332588 l mu 0 1 0.11734318329241 l mu 0 2 0.72788085322410 l mu 0 3 1.58806234708056 l mu 0 4 2.58486768647927 l mu 1 0 -3.50983891855803 l mu 1 1 -0.16444908181276 l mu 1 2 0.28151903325360 l mu 1 3 0.95502112064494 l mu 1 4 1.89856297362773 l mu 2 0 -0.97771291381535 l mu 2 1 0.15889906204302 l mu 2 2 0.64046871681932 l mu 2 3 1.40904018898883 l mu 2 4 2.43899905696388 l mu 3 0 0.33216311561244 l mu 3 1 0.73808973917667 l mu 3 2 1.31659004838620 l mu 3 3 2.14352591089329 l mu 3 4 3.22005612733142 l mu 4 0 0.57514502344457 l mu 4 1 1.21164754046006 l mu 4 2 2.03424095414479 l mu 4 3 3.06178089204668 l mu 4 4 4.31145815741658 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5