*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Es9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 99 max.ocupied.N 7 total.electron 99.0000 valence.electron 21.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.398 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 9.00000 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=-31183.5064031123220 (Hartree) NormRD=710680.5419830378378 SCF= 2 Eeigen=-24762.8863415123669 (Hartree) NormRD=695794.3101842139149 SCF= 3 Eeigen=-22188.8045591736918 (Hartree) NormRD=586821.0286574036581 SCF= 4 Eeigen=-21920.8394452596986 (Hartree) NormRD=275155.0909506679745 SCF= 5 Eeigen=-21493.5379691210583 (Hartree) NormRD=129228.2277816694696 SCF= 6 Eeigen=-21302.3339099565710 (Hartree) NormRD=60985.0737964613581 SCF= 7 Eeigen=-21188.4305711988418 (Hartree) NormRD=28894.9988439743429 SCF= 8 Eeigen=-21134.8588258007112 (Hartree) NormRD=13739.9901473329373 SCF= 9 Eeigen=-21119.8379988611268 (Hartree) NormRD=6554.9922330832987 SCF= 10 Eeigen=-21123.8571955667321 (Hartree) NormRD=3136.8644984355456 SCF= 11 Eeigen=-21133.3250527107230 (Hartree) NormRD=1505.5175103908307 SCF= 12 Eeigen=-21141.4072725741353 (Hartree) NormRD=724.4802080917344 SCF= 13 Eeigen=-21146.4617386808932 (Hartree) NormRD=349.4406609961160 SCF= 14 Eeigen=-21149.1609573769711 (Hartree) NormRD=168.8591720454285 SCF= 15 Eeigen=-21150.4749329772312 (Hartree) NormRD= 81.7247633534877 SCF= 16 Eeigen=-21151.0644858570668 (Hartree) NormRD= 39.6026099063167 SCF= 17 Eeigen=-21151.2990302646176 (Hartree) NormRD= 19.2106935559088 SCF= 18 Eeigen=-21151.3684724479681 (Hartree) NormRD= 9.3270442201390 SCF= 19 Eeigen=-21151.3695102722886 (Hartree) NormRD= 4.5320189976714 SCF= 20 Eeigen=-21151.3445264277725 (Hartree) NormRD= 2.2032887383340 SCF= 21 Eeigen=-21151.3142787295656 (Hartree) NormRD= 1.0717105539727 SCF= 22 Eeigen=-21151.2862311875651 (Hartree) NormRD= 0.5215211639157 SCF= 23 Eeigen=-21151.2630114983695 (Hartree) NormRD= 0.2538782830978 SCF= 24 Eeigen=-21151.2448406051262 (Hartree) NormRD= 0.1236266364517 SCF= 25 Eeigen=-21151.2310696261884 (Hartree) NormRD= 0.0602190246305 SCF= 26 Eeigen=-21151.2210681762699 (Hartree) NormRD= 0.0293373237996 SCF= 27 Eeigen=-21151.2136684061406 (Hartree) NormRD= 0.0142948531621 SCF= 28 Eeigen=-21151.2083002289364 (Hartree) NormRD= 0.0069662084700 SCF= 29 Eeigen=-21151.2044264240831 (Hartree) NormRD= 0.0033951381795 SCF= 30 Eeigen=-21151.2016471786628 (Hartree) NormRD= 0.0016548212098 SCF= 31 Eeigen=-21151.1996425466095 (Hartree) NormRD= 0.0008066157142 SCF= 32 Eeigen=-21151.1982337630070 (Hartree) NormRD= 0.0003931845260 SCF= 33 Eeigen=-21151.1972379425024 (Hartree) NormRD= 0.0001916603769 SCF= 34 Eeigen=-21151.1965369121899 (Hartree) NormRD= 0.0000934260450 SCF= 35 Eeigen=-21151.1960454271721 (Hartree) NormRD= 0.0000455404973 SCF= 36 Eeigen=-21151.1957022521892 (Hartree) NormRD= 0.0000221981639 SCF= 37 Eeigen=-21151.1954636172632 (Hartree) NormRD= 0.0000108198660 SCF= 38 Eeigen=-21151.1952983745578 (Hartree) NormRD= 0.0000052736210 SCF= 39 Eeigen=-21151.1951844530304 (Hartree) NormRD= 0.0000025702507 SCF= 40 Eeigen=-21151.1951062735970 (Hartree) NormRD= 0.0000012526196 SCF= 41 Eeigen=-21151.1950528856833 (Hartree) NormRD= 0.0000006104337 SCF= 42 Eeigen=-21151.1950166194438 (Hartree) NormRD= 0.0000002974622 SCF= 43 Eeigen=-21151.1949921253254 (Hartree) NormRD= 0.0000001449433 SCF= 44 Eeigen=-21151.1949756871327 (Hartree) NormRD= 0.0000000706214 SCF= 45 Eeigen=-21151.1949647339097 (Hartree) NormRD= 0.0000000344070 SCF= 46 Eeigen=-21151.1949574949940 (Hartree) NormRD= 0.0000000167621 SCF= 47 Eeigen=-21151.1949527555298 (Hartree) NormRD= 0.0000000081655 SCF= 48 Eeigen=-21151.1949496877387 (Hartree) NormRD= 0.0000000039775 SCF= 49 Eeigen=-21151.1949477283306 (Hartree) NormRD= 0.0000000019373 SCF= 50 Eeigen=-21151.1949464985519 (Hartree) NormRD= 0.0000000009436 SCF= 51 Eeigen=-21151.1949457431583 (Hartree) NormRD= 0.0000000004595 SCF= 52 Eeigen=-21151.1949453187226 (Hartree) NormRD= 0.0000000002349 SCF= 53 Eeigen=-21151.1949452027839 (Hartree) NormRD= 0.0000000001773 SCF= 54 Eeigen=-21151.1949451809887 (Hartree) NormRD= 0.0000000001666 SCF= 55 Eeigen=-21151.1949451769833 (Hartree) NormRD= 0.0000000001648 SCF= 56 Eeigen=-21151.1949451764958 (Hartree) NormRD= 0.0000000001644 SCF= 57 Eeigen=-21151.1949451760229 (Hartree) NormRD= 0.0000000001641 SCF= 58 Eeigen=-21151.1949451753208 (Hartree) NormRD= 0.0000000001638 SCF= 59 Eeigen=-21151.1949451746223 (Hartree) NormRD= 0.0000000001635 SCF= 60 Eeigen=-21151.1949451736582 (Hartree) NormRD= 0.0000000001631 SCF= 61 Eeigen=-21151.1949451733271 (Hartree) NormRD= 0.0000000001628 SCF= 62 Eeigen=-21151.1949451726578 (Hartree) NormRD= 0.0000000001625 SCF= 63 Eeigen=-21151.1949451716100 (Hartree) NormRD= 0.0000000001621 SCF= 64 Eeigen=-21151.1949451712753 (Hartree) NormRD= 0.0000000001618 SCF= 65 Eeigen=-21151.1949451706168 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4964.7212114817867 n= 2 l= 0 -956.8797536262487 n= 2 l= 1 -793.3283283492585 n= 3 l= 0 -247.5213432363049 n= 3 l= 1 -202.3748721249389 n= 3 l= 2 -162.2451623751021 n= 4 l= 0 -65.5064521381368 n= 4 l= 1 -50.5835759330278 n= 4 l= 2 -35.3863228133481 n= 4 l= 3 -19.8283191940568 n= 5 l= 0 -14.8921392111618 n= 5 l= 1 -10.0350139960962 n= 5 l= 2 -4.8598601604288 n= 5 l= 3 -0.1694503271858 n= 6 l= 0 -2.0383806374388 n= 6 l= 1 -0.9145519464330 n= 7 l= 0 -0.1422273026530 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21151.1949451706168 Ekin = 39762.7487406724395 EHart = 12477.5519486732937 Exc = -524.1603737084615 Eec = -85172.8115455559018 Etot = Ekin + EHart + Exc + Eec Etot = -33456.6712299186329 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.03754794014336 l mu 0 1 -0.14722855610985 l mu 0 2 0.13817724675178 l mu 0 3 0.54881972724058 l mu 0 4 1.12308850569584 l mu 1 0 -0.91315668046074 l mu 1 1 -0.00877102509693 l mu 1 2 0.27965653828727 l mu 1 3 0.73878243709023 l mu 1 4 1.35737744408471 l mu 2 0 -0.02344506322156 l mu 2 1 0.18228175233289 l mu 2 2 0.54186066753076 l mu 2 3 1.05957623730435 l mu 2 4 1.72609939391343 l mu 3 0 -0.16316350524697 l mu 3 1 0.20185894755420 l mu 3 2 0.51833066343826 l mu 3 3 0.97020138060855 l mu 3 4 1.56349777326507 l mu 4 0 0.33484559775077 l mu 4 1 0.72209822859886 l mu 4 2 1.22273013347607 l mu 4 3 1.83489765045944 l mu 4 4 2.56752005103716 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5