*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3511.0230405748225 (Hartree) NormRD=15085.2784816247167 SCF= 2 Eeigen=-2978.8245460566054 (Hartree) NormRD=14277.2085847424678 SCF= 3 Eeigen=-2960.2147332225527 (Hartree) NormRD=13872.8694596192945 SCF= 4 Eeigen=-2974.3738739025516 (Hartree) NormRD=4715.7923481151856 SCF= 5 Eeigen=-2708.3377454022720 (Hartree) NormRD=1459.2375823002774 SCF= 6 Eeigen=-2620.5769109343878 (Hartree) NormRD=499.1262480014764 SCF= 7 Eeigen=-2589.0694649938246 (Hartree) NormRD=170.9175949858076 SCF= 8 Eeigen=-2578.7355328223202 (Hartree) NormRD= 58.7037584919594 SCF= 9 Eeigen=-2574.7397016857167 (Hartree) NormRD= 20.2517336841215 SCF= 10 Eeigen=-2572.4325002412711 (Hartree) NormRD= 7.0275362430493 SCF= 11 Eeigen=-2570.9084209236098 (Hartree) NormRD= 2.4499815464921 SCF= 12 Eeigen=-2569.9161712630626 (Hartree) NormRD= 0.8573389923559 SCF= 13 Eeigen=-2569.2886083571852 (Hartree) NormRD= 0.3008437977469 SCF= 14 Eeigen=-2568.8990633428139 (Hartree) NormRD= 0.1058168647032 SCF= 15 Eeigen=-2568.6609049729168 (Hartree) NormRD= 0.0372919331670 SCF= 16 Eeigen=-2568.5163541577058 (Hartree) NormRD= 0.0131638094056 SCF= 17 Eeigen=-2568.4291751162614 (Hartree) NormRD= 0.0046530524013 SCF= 18 Eeigen=-2568.3768125089814 (Hartree) NormRD= 0.0016465910466 SCF= 19 Eeigen=-2568.3454414803527 (Hartree) NormRD= 0.0005832322803 SCF= 20 Eeigen=-2568.3266800506731 (Hartree) NormRD= 0.0002075275445 SCF= 21 Eeigen=-2568.3156564301839 (Hartree) NormRD= 0.0000736026157 SCF= 22 Eeigen=-2568.3090332459724 (Hartree) NormRD= 0.0000261180786 SCF= 23 Eeigen=-2568.3050844631098 (Hartree) NormRD= 0.0000092720135 SCF= 24 Eeigen=-2568.3027308915462 (Hartree) NormRD= 0.0000032926914 SCF= 25 Eeigen=-2568.3013297874509 (Hartree) NormRD= 0.0000011696025 SCF= 26 Eeigen=-2568.3004964970869 (Hartree) NormRD= 0.0000004155223 SCF= 27 Eeigen=-2568.3000036008466 (Hartree) NormRD= 0.0000001476543 SCF= 28 Eeigen=-2568.2997132279893 (Hartree) NormRD= 0.0000000524707 SCF= 29 Eeigen=-2568.2995332482533 (Hartree) NormRD= 0.0000000186458 SCF= 30 Eeigen=-2568.2994298275103 (Hartree) NormRD= 0.0000000066265 SCF= 31 Eeigen=-2568.2993683942877 (Hartree) NormRD= 0.0000000023550 SCF= 32 Eeigen=-2568.2993320030564 (Hartree) NormRD= 0.0000000008369 SCF= 33 Eeigen=-2568.2993104620978 (Hartree) NormRD= 0.0000000002971 SCF= 34 Eeigen=-2568.2993017021181 (Hartree) NormRD= 0.0000000001302 SCF= 35 Eeigen=-2568.2992997907290 (Hartree) NormRD= 0.0000000001054 SCF= 36 Eeigen=-2568.2992995663299 (Hartree) NormRD= 0.0000000001026 SCF= 37 Eeigen=-2568.2992995429918 (Hartree) NormRD= 0.0000000001023 SCF= 38 Eeigen=-2568.2992995259128 (Hartree) NormRD= 0.0000000001021 SCF= 39 Eeigen=-2568.2992995088352 (Hartree) NormRD= 0.0000000001019 SCF= 40 Eeigen=-2568.2992994917918 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.1222460538477 n= 2 l= 0 -109.0767686537197 n= 2 l= 1 -97.7391235463139 n= 3 l= 0 -18.8282951735187 n= 3 l= 1 -15.1304763120598 n= 3 l= 2 -9.0027548661907 n= 4 l= 0 -2.5275052963643 n= 4 l= 1 -1.5174291981588 n= 4 l= 2 -0.1228469667433 n= 5 l= 0 -0.1028643353292 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2568.2992994917918 Ekin = 4424.5171161419512 EHart = 1755.0308386790146 Exc = -124.2371859037839 Eec = -10338.1809256102733 Etot = Ekin + EHart + Exc + Eec Etot = -4282.8701566930913 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.52541613333693 l mu 0 1 -0.10597890438022 l mu 0 2 0.53394821033524 l mu 0 3 1.55513641446296 l mu 0 4 2.93022781551954 l mu 1 0 -1.51442809313742 l mu 1 1 0.07363232368899 l mu 1 2 0.74745226010956 l mu 1 3 1.81736773714536 l mu 1 4 3.23729580011516 l mu 2 0 -0.12079329546534 l mu 2 1 0.38760522799339 l mu 2 2 1.17943657900276 l mu 2 3 2.31685147465870 l mu 2 4 3.78495407733505 l mu 3 0 0.49129409423307 l mu 3 1 1.10468769508783 l mu 3 2 1.91660070311281 l mu 3 3 3.03170479340872 l mu 3 4 4.48454198452384 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5