*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< 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=-30147.9222053132071 (Hartree) NormRD=674348.3312451987294 SCF= 2 Eeigen=-23964.3030170814236 (Hartree) NormRD=661019.9639266626909 SCF= 3 Eeigen=-21620.8188042164329 (Hartree) NormRD=553302.0675890039420 SCF= 4 Eeigen=-21356.4515658997043 (Hartree) NormRD=259239.1920692952408 SCF= 5 Eeigen=-20937.9636731670471 (Hartree) NormRD=121681.8450631695014 SCF= 6 Eeigen=-20749.9718630142779 (Hartree) NormRD=57390.9091999985540 SCF= 7 Eeigen=-20637.5035899401046 (Hartree) NormRD=27177.6681473711906 SCF= 8 Eeigen=-20583.8618924953844 (Hartree) NormRD=12916.8885857259211 SCF= 9 Eeigen=-20567.9507227939248 (Hartree) NormRD=6159.3833633519798 SCF= 10 Eeigen=-20570.9307294660211 (Hartree) NormRD=2946.2518114805953 SCF= 11 Eeigen=-20579.5499171977426 (Hartree) NormRD=1413.4688569795264 SCF= 12 Eeigen=-20586.9506997463541 (Hartree) NormRD=679.9500177964790 SCF= 13 Eeigen=-20591.3340572134912 (Hartree) NormRD=327.8641716123436 SCF= 14 Eeigen=-20593.3247600052600 (Hartree) NormRD=158.3972543328713 SCF= 15 Eeigen=-20593.9375510654463 (Hartree) NormRD= 76.6473915561959 SCF= 16 Eeigen=-20593.8889525028098 (Hartree) NormRD= 37.1368648478699 SCF= 17 Eeigen=-20593.5770724445465 (Hartree) NormRD= 18.0126132664340 SCF= 18 Eeigen=-20593.2000052648327 (Hartree) NormRD= 8.7446682405685 SCF= 19 Eeigen=-20592.8454936418166 (Hartree) NormRD= 4.2487251162231 SCF= 20 Eeigen=-20592.5448475736448 (Hartree) NormRD= 2.0654699816519 SCF= 21 Eeigen=-20592.3039800727929 (Hartree) NormRD= 1.0046381399212 SCF= 22 Eeigen=-20592.1177382721107 (Hartree) NormRD= 0.4888719589707 SCF= 23 Eeigen=-20591.9768459339357 (Hartree) NormRD= 0.2379818193882 SCF= 24 Eeigen=-20591.8718897518920 (Hartree) NormRD= 0.1158853390573 SCF= 25 Eeigen=-20591.7945630969625 (Hartree) NormRD= 0.0564449061460 SCF= 26 Eeigen=-20591.7381004117706 (Hartree) NormRD= 0.0274987963976 SCF= 27 Eeigen=-20591.6971187546151 (Hartree) NormRD= 0.0133991249020 SCF= 28 Eeigen=-20591.6675280180680 (Hartree) NormRD= 0.0065297631804 SCF= 29 Eeigen=-20591.6462518279950 (Hartree) NormRD= 0.0031824616422 SCF= 30 Eeigen=-20591.6310040582284 (Hartree) NormRD= 0.0015511785264 SCF= 31 Eeigen=-20591.6201087680092 (Hartree) NormRD= 0.0007561065519 SCF= 32 Eeigen=-20591.6123432809036 (Hartree) NormRD= 0.0003685682967 SCF= 33 Eeigen=-20591.6068198902794 (Hartree) NormRD= 0.0001796631646 SCF= 34 Eeigen=-20591.6028989053411 (Hartree) NormRD= 0.0000875789358 SCF= 35 Eeigen=-20591.6001201779873 (Hartree) NormRD= 0.0000426907334 SCF= 36 Eeigen=-20591.5981555944309 (Hartree) NormRD= 0.0000208093013 SCF= 37 Eeigen=-20591.5967668290905 (Hartree) NormRD= 0.0000101430007 SCF= 38 Eeigen=-20591.5957867358593 (Hartree) NormRD= 0.0000049437586 SCF= 39 Eeigen=-20591.5950958742142 (Hartree) NormRD= 0.0000024095011 SCF= 40 Eeigen=-20591.5946094177089 (Hartree) NormRD= 0.0000011742858 SCF= 41 Eeigen=-20591.5942672340243 (Hartree) NormRD= 0.0000005722626 SCF= 42 Eeigen=-20591.5940267629594 (Hartree) NormRD= 0.0000002788677 SCF= 43 Eeigen=-20591.5938562844894 (Hartree) NormRD= 0.0000001358828 SCF= 44 Eeigen=-20591.5937372407097 (Hartree) NormRD= 0.0000000662045 SCF= 45 Eeigen=-20591.5936554456457 (Hartree) NormRD= 0.0000000322553 SCF= 46 Eeigen=-20591.5935976018955 (Hartree) NormRD= 0.0000000157138 SCF= 47 Eeigen=-20591.5935571002519 (Hartree) NormRD= 0.0000000076548 SCF= 48 Eeigen=-20591.5935287709181 (Hartree) NormRD= 0.0000000037287 SCF= 49 Eeigen=-20591.5935089676605 (Hartree) NormRD= 0.0000000018161 SCF= 50 Eeigen=-20591.5934951322924 (Hartree) NormRD= 0.0000000008845 SCF= 51 Eeigen=-20591.5934854719708 (Hartree) NormRD= 0.0000000004308 SCF= 52 Eeigen=-20591.5934795094545 (Hartree) NormRD= 0.0000000002313 SCF= 53 Eeigen=-20591.5934776283284 (Hartree) NormRD= 0.0000000001811 SCF= 54 Eeigen=-20591.5934772435176 (Hartree) NormRD= 0.0000000001716 SCF= 55 Eeigen=-20591.5934771758111 (Hartree) NormRD= 0.0000000001699 SCF= 56 Eeigen=-20591.5934771615503 (Hartree) NormRD= 0.0000000001696 SCF= 57 Eeigen=-20591.5934771474895 (Hartree) NormRD= 0.0000000001692 SCF= 58 Eeigen=-20591.5934771333596 (Hartree) NormRD= 0.0000000001689 SCF= 59 Eeigen=-20591.5934771193934 (Hartree) NormRD= 0.0000000001686 SCF= 60 Eeigen=-20591.5934771053144 (Hartree) NormRD= 0.0000000001682 SCF= 61 Eeigen=-20591.5934770914391 (Hartree) NormRD= 0.0000000001679 SCF= 62 Eeigen=-20591.5934770774220 (Hartree) NormRD= 0.0000000001675 SCF= 63 Eeigen=-20591.5934770635977 (Hartree) NormRD= 0.0000000001672 SCF= 64 Eeigen=-20591.5934770492313 (Hartree) NormRD= 0.0000000001669 SCF= 65 Eeigen=-20591.5934770354470 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4845.6484987407730 n= 2 l= 0 -930.1261409180490 n= 2 l= 1 -773.5871544458673 n= 3 l= 0 -239.8182063179664 n= 3 l= 1 -196.5096838186046 n= 3 l= 2 -157.5402394509134 n= 4 l= 0 -63.0941265493384 n= 4 l= 1 -48.7735341123259 n= 4 l= 2 -34.0199844252509 n= 4 l= 3 -18.8255417228216 n= 5 l= 0 -14.2411614273073 n= 5 l= 1 -9.5979612455389 n= 5 l= 2 -4.6026191206266 n= 5 l= 3 -0.0830255589651 n= 6 l= 0 -1.9093546593818 n= 6 l= 1 -0.8319830396306 n= 7 l= 0 -0.0501650804729 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20591.5934770354470 Ekin = 38607.1117347594845 EHart = 12176.0077937581264 Exc = -514.5054057166423 Eec = -82867.3269912732794 Etot = Ekin + EHart + Exc + Eec Etot = -32598.7128684723102 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.90848506939100 l mu 0 1 -0.05619691011810 l mu 0 2 0.64570955212526 l mu 0 3 1.73720695183011 l mu 0 4 3.14237530000433 l mu 1 0 -0.83061739449644 l mu 1 1 0.16365651135297 l mu 1 2 0.96945655304286 l mu 1 3 2.15786381910956 l mu 1 4 3.66199270908444 l mu 2 0 0.05213729906502 l mu 2 1 0.57513760798812 l mu 2 2 1.50714648884126 l mu 2 3 2.78462918307538 l mu 2 4 4.36830317071281 l mu 3 0 -0.07751784030327 l mu 3 1 0.49663354747189 l mu 3 2 1.26293796222806 l mu 3 3 2.36955831345205 l mu 3 4 3.83329084252788 l mu 4 0 0.76991746124168 l mu 4 1 1.62229453138949 l mu 4 2 2.71994132613809 l mu 4 3 4.12900793678542 l mu 4 4 5.88098094398541 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5