*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Np8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 93 max.ocupied.N 7 total.electron 93.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 grid.num 14000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 8.00000 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=-25249.7675601076226 (Hartree) NormRD=488834.4919134383090 SCF= 2 Eeigen=-20212.4079786864677 (Hartree) NormRD=493253.2184618241736 SCF= 3 Eeigen=-18788.3847830790983 (Hartree) NormRD=457542.4984537485871 SCF= 4 Eeigen=-18794.8038501577175 (Hartree) NormRD=444485.9697832979145 SCF= 5 Eeigen=-19251.4578219059113 (Hartree) NormRD=208008.1853589203092 SCF= 6 Eeigen=-18498.0320838878288 (Hartree) NormRD=95539.3567232567875 SCF= 7 Eeigen=-18017.5858704907369 (Hartree) NormRD=45298.9067954396523 SCF= 8 Eeigen=-17929.8379241301373 (Hartree) NormRD=21342.6803061347928 SCF= 9 Eeigen=-17883.5298181668186 (Hartree) NormRD=10093.2845499401847 SCF= 10 Eeigen=-17864.2119156055924 (Hartree) NormRD=4789.7152714507602 SCF= 11 Eeigen=-17860.0378868385924 (Hartree) NormRD=2280.2045487606265 SCF= 12 Eeigen=-17862.7737468891901 (Hartree) NormRD=1088.7711048618203 SCF= 13 Eeigen=-17867.5038061897903 (Hartree) NormRD=521.3274791098169 SCF= 14 Eeigen=-17871.8293088387363 (Hartree) NormRD=250.2694653706050 SCF= 15 Eeigen=-17874.9834315865846 (Hartree) NormRD=120.4212187788950 SCF= 16 Eeigen=-17877.0171268711529 (Hartree) NormRD= 58.0606540792050 SCF= 17 Eeigen=-17878.2360335574631 (Hartree) NormRD= 28.0415775299658 SCF= 18 Eeigen=-17878.9316349909677 (Hartree) NormRD= 13.5643215182840 SCF= 19 Eeigen=-17879.3150590255464 (Hartree) NormRD= 6.5693963168093 SCF= 20 Eeigen=-17879.5174053600713 (Hartree) NormRD= 3.1852017993043 SCF= 21 Eeigen=-17879.6199670564674 (Hartree) NormRD= 1.5458006382198 SCF= 22 Eeigen=-17879.6665315903774 (Hartree) NormRD= 0.7507937737399 SCF= 23 Eeigen=-17879.6839238157372 (Hartree) NormRD= 0.3649119498403 SCF= 24 Eeigen=-17879.6865828030204 (Hartree) NormRD= 0.1774644022866 SCF= 25 Eeigen=-17879.6824483273886 (Hartree) NormRD= 0.0863478086740 SCF= 26 Eeigen=-17879.6757371813364 (Hartree) NormRD= 0.0420341884902 SCF= 27 Eeigen=-17879.6688012646955 (Hartree) NormRD= 0.0204681137997 SCF= 28 Eeigen=-17879.6623267807117 (Hartree) NormRD= 0.0099696557802 SCF= 29 Eeigen=-17879.6567676327613 (Hartree) NormRD= 0.0048572154333 SCF= 30 Eeigen=-17879.6522824276108 (Hartree) NormRD= 0.0023668955688 SCF= 31 Eeigen=-17879.6486781821259 (Hartree) NormRD= 0.0011535531976 SCF= 32 Eeigen=-17879.6458705948207 (Hartree) NormRD= 0.0005622738109 SCF= 33 Eeigen=-17879.6437284196872 (Hartree) NormRD= 0.0002740926825 SCF= 34 Eeigen=-17879.6421129147166 (Hartree) NormRD= 0.0001336210425 SCF= 35 Eeigen=-17879.6409081195088 (Hartree) NormRD= 0.0000651434116 SCF= 36 Eeigen=-17879.6400175581985 (Hartree) NormRD= 0.0000317596821 SCF= 37 Eeigen=-17879.6393641046634 (Hartree) NormRD= 0.0000154840573 SCF= 38 Eeigen=-17879.6388876326637 (Hartree) NormRD= 0.0000075490187 SCF= 39 Eeigen=-17879.6385420945953 (Hartree) NormRD= 0.0000036803431 SCF= 40 Eeigen=-17879.6382927067862 (Hartree) NormRD= 0.0000017942132 SCF= 41 Eeigen=-17879.6381134786352 (Hartree) NormRD= 0.0000008746701 SCF= 42 Eeigen=-17879.6379851632446 (Hartree) NormRD= 0.0000004263793 SCF= 43 Eeigen=-17879.6378936156361 (Hartree) NormRD= 0.0000002078392 SCF= 44 Eeigen=-17879.6378285053870 (Hartree) NormRD= 0.0000001013062 SCF= 45 Eeigen=-17879.6377823336079 (Hartree) NormRD= 0.0000000493766 SCF= 46 Eeigen=-17879.6377496783680 (Hartree) NormRD= 0.0000000240647 SCF= 47 Eeigen=-17879.6377266426098 (Hartree) NormRD= 0.0000000117278 SCF= 48 Eeigen=-17879.6377104293824 (Hartree) NormRD= 0.0000000057151 SCF= 49 Eeigen=-17879.6376990441349 (Hartree) NormRD= 0.0000000027849 SCF= 50 Eeigen=-17879.6376910669896 (Hartree) NormRD= 0.0000000013570 SCF= 51 Eeigen=-17879.6376854875307 (Hartree) NormRD= 0.0000000006611 SCF= 52 Eeigen=-17879.6376815943840 (Hartree) NormRD= 0.0000000003221 SCF= 53 Eeigen=-17879.6376798014535 (Hartree) NormRD= 0.0000000002063 SCF= 54 Eeigen=-17879.6376793402596 (Hartree) NormRD= 0.0000000001806 SCF= 55 Eeigen=-17879.6376792512456 (Hartree) NormRD= 0.0000000001759 SCF= 56 Eeigen=-17879.6376792357296 (Hartree) NormRD= 0.0000000001750 SCF= 57 Eeigen=-17879.6376792291048 (Hartree) NormRD= 0.0000000001747 SCF= 58 Eeigen=-17879.6376792224546 (Hartree) NormRD= 0.0000000001743 SCF= 59 Eeigen=-17879.6376792155679 (Hartree) NormRD= 0.0000000001740 SCF= 60 Eeigen=-17879.6376792091578 (Hartree) NormRD= 0.0000000001736 SCF= 61 Eeigen=-17879.6376792023075 (Hartree) NormRD= 0.0000000001733 SCF= 62 Eeigen=-17879.6376791953953 (Hartree) NormRD= 0.0000000001729 SCF= 63 Eeigen=-17879.6376791893672 (Hartree) NormRD= 0.0000000001726 SCF= 64 Eeigen=-17879.6376791828225 (Hartree) NormRD= 0.0000000001722 SCF= 65 Eeigen=-17879.6376791758412 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4237.9033616135639 n= 2 l= 0 -798.0988815846731 n= 2 l= 1 -680.0414069748363 n= 3 l= 0 -202.5907926530134 n= 3 l= 1 -169.2451723207551 n= 3 l= 2 -135.5699112823463 n= 4 l= 0 -51.8519208887583 n= 4 l= 1 -40.7118922402017 n= 4 l= 2 -28.0095676067385 n= 4 l= 3 -14.5480026242668 n= 5 l= 0 -11.5541978724290 n= 5 l= 1 -8.0025193119896 n= 5 l= 2 -3.8535702287170 n= 5 l= 3 -0.1427523541785 n= 6 l= 0 -1.7395192060180 n= 6 l= 1 -0.8733295895267 n= 6 l= 2 -0.0710807803129 n= 7 l= 0 -0.1348954001493 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17879.6376791758412 Ekin = 32681.3168132290266 EHart = 10699.0804979824861 Exc = -466.3676708577524 Eec = -71339.7311033422156 Etot = Ekin + EHart + Exc + Eec Etot = -28425.7014629884543 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.73858024979131 l mu 0 1 -0.13828025696659 l mu 0 2 0.23673883694405 l mu 0 3 0.80707488626718 l mu 0 4 1.58195961903082 l mu 1 0 -0.87170029111128 l mu 1 1 0.00593065357585 l mu 1 2 0.40623747526921 l mu 1 3 1.03030194656654 l mu 1 4 1.85515344733469 l mu 2 0 -0.07011274279637 l mu 2 1 0.22991227904369 l mu 2 2 0.71532590509870 l mu 2 3 1.39766770461081 l mu 2 4 2.25474398379439 l mu 3 0 -0.13943621621069 l mu 3 1 0.24514662640761 l mu 3 2 0.65022748757267 l mu 3 3 1.23741212406538 l mu 3 4 2.01255468554420 l mu 4 0 0.40814993329308 l mu 4 1 0.87585970892792 l mu 4 2 1.47828094617088 l mu 4 3 2.23846784016952 l mu 4 4 3.17895824895639 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5