*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.079 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 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=-32244.4588670417434 (Hartree) NormRD=748503.2860085553257 SCF= 2 Eeigen=-25631.9842481740234 (Hartree) NormRD=733510.3956620288081 SCF= 3 Eeigen=-22763.1979532419100 (Hartree) NormRD=614794.9203997725854 SCF= 4 Eeigen=-22439.5137662698762 (Hartree) NormRD=288863.4911008870695 SCF= 5 Eeigen=-22061.4742403386372 (Hartree) NormRD=135646.0037178704224 SCF= 6 Eeigen=-21864.6193310859016 (Hartree) NormRD=64059.7841316434060 SCF= 7 Eeigen=-21748.4210344657695 (Hartree) NormRD=30371.5761763202827 SCF= 8 Eeigen=-21694.7229996929345 (Hartree) NormRD=14450.7867046071478 SCF= 9 Eeigen=-21680.5170254482946 (Hartree) NormRD=6898.0204746690415 SCF= 10 Eeigen=-21685.2889424832720 (Hartree) NormRD=3302.8895155758701 SCF= 11 Eeigen=-21694.8667618270410 (Hartree) NormRD=1586.1103071318587 SCF= 12 Eeigen=-21702.4022874620750 (Hartree) NormRD=763.7101486316636 SCF= 13 Eeigen=-21706.5585836218634 (Hartree) NormRD=368.5558745616955 SCF= 14 Eeigen=-21708.2747893570340 (Hartree) NormRD=178.1894245635915 SCF= 15 Eeigen=-21708.6617414989887 (Hartree) NormRD= 86.2779855634039 SCF= 16 Eeigen=-21708.4430400752353 (Hartree) NormRD= 41.8291059517608 SCF= 17 Eeigen=-21708.0078878599816 (Hartree) NormRD= 20.2979741584455 SCF= 18 Eeigen=-21707.5422792338104 (Hartree) NormRD= 9.8580068657752 SCF= 19 Eeigen=-21707.1254992569229 (Hartree) NormRD= 4.7909634671478 SCF= 20 Eeigen=-21706.7817389410739 (Hartree) NormRD= 2.3297099773843 SCF= 21 Eeigen=-21706.5106168534985 (Hartree) NormRD= 1.1334202483546 SCF= 22 Eeigen=-21706.3036236131484 (Hartree) NormRD= 0.5516401428281 SCF= 23 Eeigen=-21706.1485320692154 (Hartree) NormRD= 0.2685761638140 SCF= 24 Eeigen=-21706.0339234806052 (Hartree) NormRD= 0.1307979079093 SCF= 25 Eeigen=-21705.9500732990200 (Hartree) NormRD= 0.0637139481411 SCF= 26 Eeigen=-21705.8892590694268 (Hartree) NormRD= 0.0310419827499 SCF= 27 Eeigen=-21705.8453061083237 (Hartree) NormRD= 0.0151261743718 SCF= 28 Eeigen=-21705.8137222360238 (Hartree) NormRD= 0.0073715608493 SCF= 29 Eeigen=-21705.7911068507638 (Hartree) NormRD= 0.0035927582935 SCF= 30 Eeigen=-21705.7749647714845 (Hartree) NormRD= 0.0017511524184 SCF= 31 Eeigen=-21705.7634715171334 (Hartree) NormRD= 0.0008535671755 SCF= 32 Eeigen=-21705.7553063705054 (Hartree) NormRD= 0.0004160652785 SCF= 33 Eeigen=-21705.7495169370013 (Hartree) NormRD= 0.0002028094050 SCF= 34 Eeigen=-21705.7454184322378 (Hartree) NormRD= 0.0000988579297 SCF= 35 Eeigen=-21705.7425212990456 (Hartree) NormRD= 0.0000481866329 SCF= 36 Eeigen=-21705.7404761311409 (Hartree) NormRD= 0.0000234870733 SCF= 37 Eeigen=-21705.7390341503451 (Hartree) NormRD= 0.0000114476091 SCF= 38 Eeigen=-21705.7380185944421 (Hartree) NormRD= 0.0000055793183 SCF= 39 Eeigen=-21705.7373041002138 (Hartree) NormRD= 0.0000027191014 SCF= 40 Eeigen=-21705.7368019011556 (Hartree) NormRD= 0.0000013250903 SCF= 41 Eeigen=-21705.7364492364795 (Hartree) NormRD= 0.0000006457133 SCF= 42 Eeigen=-21705.7362017901178 (Hartree) NormRD= 0.0000003146348 SCF= 43 Eeigen=-21705.7360283089220 (Hartree) NormRD= 0.0000001533012 SCF= 44 Eeigen=-21705.7359067757425 (Hartree) NormRD= 0.0000000746888 SCF= 45 Eeigen=-21705.7358216967077 (Hartree) NormRD= 0.0000000363861 SCF= 46 Eeigen=-21705.7357621778901 (Hartree) NormRD= 0.0000000177250 SCF= 47 Eeigen=-21705.7357205683729 (Hartree) NormRD= 0.0000000086339 SCF= 48 Eeigen=-21705.7356914977936 (Hartree) NormRD= 0.0000000042053 SCF= 49 Eeigen=-21705.7356711996326 (Hartree) NormRD= 0.0000000020481 SCF= 50 Eeigen=-21705.7356570355551 (Hartree) NormRD= 0.0000000009974 SCF= 51 Eeigen=-21705.7356471574130 (Hartree) NormRD= 0.0000000004857 SCF= 52 Eeigen=-21705.7356402898731 (Hartree) NormRD= 0.0000000002370 SCF= 53 Eeigen=-21705.7356379636731 (Hartree) NormRD= 0.0000000001727 SCF= 54 Eeigen=-21705.7356374930023 (Hartree) NormRD= 0.0000000001609 SCF= 55 Eeigen=-21705.7356374149786 (Hartree) NormRD= 0.0000000001590 SCF= 56 Eeigen=-21705.7356374018746 (Hartree) NormRD= 0.0000000001587 SCF= 57 Eeigen=-21705.7356373888433 (Hartree) NormRD= 0.0000000001584 SCF= 58 Eeigen=-21705.7356373757211 (Hartree) NormRD= 0.0000000001580 SCF= 59 Eeigen=-21705.7356373626462 (Hartree) NormRD= 0.0000000001577 SCF= 60 Eeigen=-21705.7356373496768 (Hartree) NormRD= 0.0000000001574 SCF= 61 Eeigen=-21705.7356373366092 (Hartree) NormRD= 0.0000000001571 SCF= 62 Eeigen=-21705.7356373236180 (Hartree) NormRD= 0.0000000001568 SCF= 63 Eeigen=-21705.7356373105358 (Hartree) NormRD= 0.0000000001565 SCF= 64 Eeigen=-21705.7356372974245 (Hartree) NormRD= 0.0000000001561 SCF= 65 Eeigen=-21705.7356372846189 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5085.5360176191953 n= 2 l= 0 -984.0234373575354 n= 2 l= 1 -813.1956894049010 n= 3 l= 0 -255.2473439417729 n= 3 l= 1 -208.1784299465043 n= 3 l= 2 -166.8775844948073 n= 4 l= 0 -67.8342881844480 n= 4 l= 1 -52.2778840187137 n= 4 l= 2 -36.6293169794095 n= 4 l= 3 -20.7126936184433 n= 5 l= 0 -15.4194604883619 n= 5 l= 1 -10.3372676524905 n= 5 l= 2 -4.9794619226409 n= 5 l= 3 -0.1215270808328 n= 6 l= 0 -2.0330652708455 n= 6 l= 1 -0.8658957325400 n= 7 l= 0 -0.0588707163149 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21705.7356372846189 Ekin = 40947.9245378433261 EHart = 12797.4251811865979 Exc = -534.0884061159761 Eec = -87539.0748979755008 Etot = Ekin + EHart + Exc + Eec Etot = -34327.8135850615508 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.03231299701096 l mu 0 1 -0.06750992667583 l mu 0 2 0.61727933901086 l mu 0 3 1.68281516325171 l mu 0 4 3.05311912553724 l mu 1 0 -0.86458875308894 l mu 1 1 0.15731411129729 l mu 1 2 0.94953575405019 l mu 1 3 2.12261740532571 l mu 1 4 3.61011179752148 l mu 2 0 0.06079789147094 l mu 2 1 0.57300899574927 l mu 2 2 1.49586185049091 l mu 2 3 2.76872690293930 l mu 2 4 4.35308472505851 l mu 3 0 -0.11489733799548 l mu 3 1 0.49730677035949 l mu 3 2 1.25989238351302 l mu 3 3 2.36218968823417 l mu 3 4 3.82279960271328 l mu 4 0 0.77674031320893 l mu 4 1 1.63838292262619 l mu 4 2 2.74091171832274 l mu 4 3 4.14508831427082 l mu 4 4 5.88761439736860 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5