*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cm6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 96 max.ocupied.N 7 total.electron 96.0000 valence.electron 18.0000 <<< 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=-28082.5755009723107 (Hartree) NormRD=605354.3858641759725 SCF= 2 Eeigen=-22440.8380626991384 (Hartree) NormRD=596589.2949749057880 SCF= 3 Eeigen=-20517.3597183303791 (Hartree) NormRD=476874.6668706577620 SCF= 4 Eeigen=-20275.1298902289345 (Hartree) NormRD=223075.4640015132609 SCF= 5 Eeigen=-19868.0350663610916 (Hartree) NormRD=104646.1395211549825 SCF= 6 Eeigen=-19691.2345297942556 (Hartree) NormRD=49320.1174451517945 SCF= 7 Eeigen=-19583.7983858095213 (Hartree) NormRD=23340.4233474796420 SCF= 8 Eeigen=-19530.0593277633270 (Hartree) NormRD=11086.3469830187114 SCF= 9 Eeigen=-19511.0568076562049 (Hartree) NormRD=5283.3249384129495 SCF= 10 Eeigen=-19510.2246600549297 (Hartree) NormRD=2525.5956246673045 SCF= 11 Eeigen=-19515.9667637049206 (Hartree) NormRD=1210.8274901308687 SCF= 12 Eeigen=-19521.9914660135764 (Hartree) NormRD=582.0346616443783 SCF= 13 Eeigen=-19526.1238689681704 (Hartree) NormRD=280.4378182301955 SCF= 14 Eeigen=-19528.3717531515031 (Hartree) NormRD=135.3916728788820 SCF= 15 Eeigen=-19529.3654539997988 (Hartree) NormRD= 65.4745493070118 SCF= 16 Eeigen=-19529.6693394869326 (Hartree) NormRD= 31.7061775793812 SCF= 17 Eeigen=-19529.6426023212625 (Hartree) NormRD= 15.3716211743713 SCF= 18 Eeigen=-19529.4824057052829 (Hartree) NormRD= 7.4595271382898 SCF= 19 Eeigen=-19529.2867457870088 (Hartree) NormRD= 3.6231927510353 SCF= 20 Eeigen=-19529.1007950940693 (Hartree) NormRD= 1.7609117249587 SCF= 21 Eeigen=-19528.9420408990009 (Hartree) NormRD= 0.8563211233605 SCF= 22 Eeigen=-19528.8133477773954 (Hartree) NormRD= 0.4166299422966 SCF= 23 Eeigen=-19528.7121888947695 (Hartree) NormRD= 0.2027879000925 SCF= 24 Eeigen=-19528.6349495868781 (Hartree) NormRD= 0.0987377830287 SCF= 25 Eeigen=-19528.5768466174231 (Hartree) NormRD= 0.0480893274840 SCF= 26 Eeigen=-19528.5336371335943 (Hartree) NormRD= 0.0234269409228 SCF= 27 Eeigen=-19528.5017859172403 (Hartree) NormRD= 0.0114147002541 SCF= 28 Eeigen=-19528.4784741908406 (Hartree) NormRD= 0.0055626084473 SCF= 29 Eeigen=-19528.4615025486273 (Hartree) NormRD= 0.0027110814412 SCF= 30 Eeigen=-19528.4492132834057 (Hartree) NormRD= 0.0013214302235 SCF= 31 Eeigen=-19528.4403457250155 (Hartree) NormRD= 0.0006441281228 SCF= 32 Eeigen=-19528.4339688631517 (Hartree) NormRD= 0.0003139909487 SCF= 33 Eeigen=-19528.4293913356050 (Hartree) NormRD= 0.0001530630498 SCF= 34 Eeigen=-19528.4261202502930 (Hartree) NormRD= 0.0000746148577 SCF= 35 Eeigen=-19528.4237866572512 (Hartree) NormRD= 0.0000363727290 SCF= 36 Eeigen=-19528.4221250083756 (Hartree) NormRD= 0.0000177303369 SCF= 37 Eeigen=-19528.4209439524639 (Hartree) NormRD= 0.0000086425990 SCF= 38 Eeigen=-19528.4201058834369 (Hartree) NormRD= 0.0000042126413 SCF= 39 Eeigen=-19528.4195121010598 (Hartree) NormRD= 0.0000020532622 SCF= 40 Eeigen=-19528.4190919869652 (Hartree) NormRD= 0.0000010007181 SCF= 41 Eeigen=-19528.4187951303866 (Hartree) NormRD= 0.0000004877021 SCF= 42 Eeigen=-19528.4185856190998 (Hartree) NormRD= 0.0000002376684 SCF= 43 Eeigen=-19528.4184379170329 (Hartree) NormRD= 0.0000001158141 SCF= 44 Eeigen=-19528.4183338972762 (Hartree) NormRD= 0.0000000564317 SCF= 45 Eeigen=-19528.4182607118237 (Hartree) NormRD= 0.0000000274952 SCF= 46 Eeigen=-19528.4182092673072 (Hartree) NormRD= 0.0000000133956 SCF= 47 Eeigen=-19528.4181731359604 (Hartree) NormRD= 0.0000000065258 SCF= 48 Eeigen=-19528.4181477807142 (Hartree) NormRD= 0.0000000031789 SCF= 49 Eeigen=-19528.4181300003766 (Hartree) NormRD= 0.0000000015485 SCF= 50 Eeigen=-19528.4181175414851 (Hartree) NormRD= 0.0000000007542 SCF= 51 Eeigen=-19528.4181088175428 (Hartree) NormRD= 0.0000000003673 SCF= 52 Eeigen=-19528.4181042131822 (Hartree) NormRD= 0.0000000002190 SCF= 53 Eeigen=-19528.4181029056126 (Hartree) NormRD= 0.0000000001839 SCF= 54 Eeigen=-19528.4181026429324 (Hartree) NormRD= 0.0000000001772 SCF= 55 Eeigen=-19528.4181025955186 (Hartree) NormRD= 0.0000000001760 SCF= 56 Eeigen=-19528.4181025814214 (Hartree) NormRD= 0.0000000001756 SCF= 57 Eeigen=-19528.4181025675025 (Hartree) NormRD= 0.0000000001753 SCF= 58 Eeigen=-19528.4181025530561 (Hartree) NormRD= 0.0000000001749 SCF= 59 Eeigen=-19528.4181025393191 (Hartree) NormRD= 0.0000000001746 SCF= 60 Eeigen=-19528.4181025252656 (Hartree) NormRD= 0.0000000001742 SCF= 61 Eeigen=-19528.4181025109028 (Hartree) NormRD= 0.0000000001739 SCF= 62 Eeigen=-19528.4181024970421 (Hartree) NormRD= 0.0000000001735 SCF= 63 Eeigen=-19528.4181024830141 (Hartree) NormRD= 0.0000000001732 SCF= 64 Eeigen=-19528.4181024692043 (Hartree) NormRD= 0.0000000001728 SCF= 65 Eeigen=-19528.4181024549216 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4613.8625877162303 n= 2 l= 0 -878.6465767266079 n= 2 l= 1 -735.3039922975954 n= 3 l= 0 -225.2234423644185 n= 3 l= 1 -185.3919419391664 n= 3 l= 2 -148.6300462814197 n= 4 l= 0 -58.7280709510662 n= 4 l= 1 -45.5509038310162 n= 4 l= 2 -31.6495654646203 n= 4 l= 3 -17.1620449590607 n= 5 l= 0 -13.2738694835965 n= 5 l= 1 -9.0363055965020 n= 5 l= 2 -4.3837340161109 n= 5 l= 3 -0.1650784462804 n= 6 l= 0 -1.8964169007703 n= 6 l= 1 -0.8796133157429 n= 6 l= 2 0.0061041429536 n= 7 l= 0 -0.0640501300173 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -19528.4181024549216 Ekin = 36373.2267316452635 EHart = 11563.0157261405875 Exc = -495.1823574027567 Eec = -78369.9759318565484 Etot = Ekin + EHart + Exc + Eec Etot = -30928.9158314734559 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.89539491502931 l mu 0 1 -0.06897140594296 l mu 0 2 0.64694151429404 l mu 0 3 1.75711449463754 l mu 0 4 3.19048010276550 l mu 1 0 -0.87813509245423 l mu 1 1 0.15035086471286 l mu 1 2 0.96196954916821 l mu 1 3 2.16048606562540 l mu 1 4 3.67668239556395 l mu 2 0 0.00733786453117 l mu 2 1 0.54899249885164 l mu 2 2 1.48811903321830 l mu 2 3 2.76786498008739 l mu 2 4 4.34780786987492 l mu 3 0 -0.16016531571623 l mu 3 1 0.47886023707444 l mu 3 2 1.23771996896810 l mu 3 3 2.34439190817057 l mu 3 4 3.80946636350903 l mu 4 0 0.75298096331379 l mu 4 1 1.58291733276972 l mu 4 2 2.66722198898314 l mu 4 3 4.07845968324521 l mu 4 4 5.83938090334634 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5