*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 69 max.ocupied.N 6 total.electron 69.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 75 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 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 1.60000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 6.00000 num.of.partition 2200 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-9887.7670160511425 (Hartree) NormRD=124995.3296778422664 SCF= 2 Eeigen=-9184.0818554093203 (Hartree) NormRD=116865.7346867728047 SCF= 3 Eeigen=-9179.7560898263982 (Hartree) NormRD=113074.8494863354572 SCF= 4 Eeigen=-9179.7485535325814 (Hartree) NormRD=71115.6677325529454 SCF= 5 Eeigen=-8962.0069164096622 (Hartree) NormRD=42990.1195392417212 SCF= 6 Eeigen=-8761.1169218880823 (Hartree) NormRD=26713.5175450421266 SCF= 7 Eeigen=-8612.3564516210117 (Hartree) NormRD=16614.2786501807313 SCF= 8 Eeigen=-8506.4896599036874 (Hartree) NormRD=10342.9780519791893 SCF= 9 Eeigen=-8434.6134447622917 (Hartree) NormRD=6445.4546142043073 SCF= 10 Eeigen=-8388.6660386771673 (Hartree) NormRD=4021.0913974141545 SCF= 11 Eeigen=-8361.5895415520099 (Hartree) NormRD=2511.6816721610840 SCF= 12 Eeigen=-8347.4102746225926 (Hartree) NormRD=1570.9991917998061 SCF= 13 Eeigen=-8341.3065041592508 (Hartree) NormRD=984.0998135625898 SCF= 14 Eeigen=-8339.6688795979408 (Hartree) NormRD=617.4480153178476 SCF= 15 Eeigen=-8340.0908552117180 (Hartree) NormRD=388.0428078944441 SCF= 16 Eeigen=-8341.2031001319301 (Hartree) NormRD=244.2727002282998 SCF= 17 Eeigen=-8342.3681870249111 (Hartree) NormRD=154.0055738112474 SCF= 18 Eeigen=-8343.3602565622987 (Hartree) NormRD= 97.2306891138162 SCF= 19 Eeigen=-8344.1371396441427 (Hartree) NormRD= 61.4630039951656 SCF= 20 Eeigen=-8344.7217534171214 (Hartree) NormRD= 38.8960927113395 SCF= 21 Eeigen=-8345.1530073790946 (Hartree) NormRD= 24.6387762568235 SCF= 22 Eeigen=-8345.4673184559106 (Hartree) NormRD= 15.6203049569186 SCF= 23 Eeigen=-8345.6946153617246 (Hartree) NormRD= 9.9105723334457 SCF= 24 Eeigen=-8345.8588829529072 (Hartree) NormRD= 6.2917325456111 SCF= 25 Eeigen=-8345.9764173699932 (Hartree) NormRD= 3.9965688479054 SCF= 26 Eeigen=-8346.0601247601480 (Hartree) NormRD= 2.5399225140906 SCF= 27 Eeigen=-8346.1195305539277 (Hartree) NormRD= 1.6150416972877 SCF= 28 Eeigen=-8346.1615699914855 (Hartree) NormRD= 1.0272438060909 SCF= 29 Eeigen=-8346.1910195900764 (Hartree) NormRD= 0.6535986527396 SCF= 30 Eeigen=-8346.2116074956630 (Hartree) NormRD= 0.4159862548490 SCF= 31 Eeigen=-8346.2257001932521 (Hartree) NormRD= 0.2648269126056 SCF= 32 Eeigen=-8346.2352411668217 (Hartree) NormRD= 0.1686347955235 SCF= 33 Eeigen=-8346.2416153491977 (Hartree) NormRD= 0.1074045334010 SCF= 34 Eeigen=-8346.2457671862539 (Hartree) NormRD= 0.0684191935294 SCF= 35 Eeigen=-8346.2483916676392 (Hartree) NormRD= 0.0435917209034 SCF= 36 Eeigen=-8346.2499713556881 (Hartree) NormRD= 0.0277774597417 SCF= 37 Eeigen=-8346.2508533774580 (Hartree) NormRD= 0.0177025626748 SCF= 38 Eeigen=-8346.2512841771004 (Hartree) NormRD= 0.0112830969296 SCF= 39 Eeigen=-8346.2514234238333 (Hartree) NormRD= 0.0071922228904 SCF= 40 Eeigen=-8346.2513916196931 (Hartree) NormRD= 0.0045849574109 SCF= 41 Eeigen=-8346.2512606187029 (Hartree) NormRD= 0.0029230756407 SCF= 42 Eeigen=-8346.2510834919685 (Hartree) NormRD= 0.0018636878032 SCF= 43 Eeigen=-8346.2508884746840 (Hartree) NormRD= 0.0011883126800 SCF= 44 Eeigen=-8346.2506983926050 (Hartree) NormRD= 0.0007577210992 SCF= 45 Eeigen=-8346.2505226015073 (Hartree) NormRD= 0.0004831766998 SCF= 46 Eeigen=-8346.2503664195301 (Hartree) NormRD= 0.0003081185010 SCF= 47 Eeigen=-8346.2502286217186 (Hartree) NormRD= 0.0001964907375 SCF= 48 Eeigen=-8346.2501147041876 (Hartree) NormRD= 0.0001253074650 SCF= 49 Eeigen=-8346.2500187332462 (Hartree) NormRD= 0.0000799134858 SCF= 50 Eeigen=-8346.2499420614713 (Hartree) NormRD= 0.0000509647523 SCF= 51 Eeigen=-8346.2498808011296 (Hartree) NormRD= 0.0000325030969 SCF= 52 Eeigen=-8346.2498325420565 (Hartree) NormRD= 0.0000207292263 SCF= 53 Eeigen=-8346.2497950906491 (Hartree) NormRD= 0.0000132203720 SCF= 54 Eeigen=-8346.2497664832990 (Hartree) NormRD= 0.0000084315095 SCF= 55 Eeigen=-8346.2497450105420 (Hartree) NormRD= 0.0000053773344 SCF= 56 Eeigen=-8346.2497292167027 (Hartree) NormRD= 0.0000034294769 SCF= 57 Eeigen=-8346.2497178845042 (Hartree) NormRD= 0.0000021871926 SCF= 58 Eeigen=-8346.2497100114542 (Hartree) NormRD= 0.0000013949023 SCF= 59 Eeigen=-8346.2497047830129 (Hartree) NormRD= 0.0000008896056 SCF= 60 Eeigen=-8346.2497015455610 (Hartree) NormRD= 0.0000005673455 SCF= 61 Eeigen=-8346.2496997806647 (Hartree) NormRD= 0.0000003618209 SCF= 62 Eeigen=-8346.2496990820055 (Hartree) NormRD= 0.0000002307465 SCF= 63 Eeigen=-8346.2496991347216 (Hartree) NormRD= 0.0000001471539 SCF= 64 Eeigen=-8346.2496996979062 (Hartree) NormRD= 0.0000000938433 SCF= 65 Eeigen=-8346.2497005899768 (Hartree) NormRD= 0.0000000598452 SCF= 66 Eeigen=-8346.2497016757734 (Hartree) NormRD= 0.0000000381636 SCF= 67 Eeigen=-8346.2497028570124 (Hartree) NormRD= 0.0000000243368 SCF= 68 Eeigen=-8346.2497040635117 (Hartree) NormRD= 0.0000000155193 SCF= 69 Eeigen=-8346.2497052468370 (Hartree) NormRD= 0.0000000098963 SCF= 70 Eeigen=-8346.2497063749397 (Hartree) NormRD= 0.0000000063106 SCF= 71 Eeigen=-8346.2497074280382 (Hartree) NormRD= 0.0000000040240 SCF= 72 Eeigen=-8346.2497083952221 (Hartree) NormRD= 0.0000000025659 SCF= 73 Eeigen=-8346.2497092720369 (Hartree) NormRD= 0.0000000016361 SCF= 74 Eeigen=-8346.2497100585297 (Hartree) NormRD= 0.0000000010432 SCF= 75 Eeigen=-8346.2497107577710 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2162.7973698538990 -2162.7973698538990 n= 2 l= 0 -364.8498780670911 -364.8498780670911 n= 2 l= 1 -313.0887090973680 -348.9645479488715 n= 3 l= 0 -81.9281604019563 -81.9281604019563 n= 3 l= 1 -67.2472762862786 -74.8311714432044 n= 3 l= 2 -52.5315202506143 -54.1848635241010 n= 4 l= 0 -16.0887691174283 -16.0887691174283 n= 4 l= 1 -11.4833645236962 -13.2054985128506 n= 4 l= 2 -6.1673955219502 -6.4802694250734 n= 4 l= 3 -0.0684658642380 -0.1113291556952 n= 5 l= 0 -1.9450803196427 -1.9450803196427 n= 5 l= 1 -0.9408850424523 -1.1534246695180 n= 6 l= 0 -0.1488257133774 -0.1488257133774 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8346.2497107577710 Ekin = 15052.5295988097514 EHart = 5355.2514213713484 Exc = -279.8100727013145 Eec = -33737.9118669701929 Etot = Ekin + EHart + Exc + Eec Etot = -13609.9409194904074 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2797.8466900352 2797.8466900352 L=0, dif of log deris for semi local = 885.0123207648 885.0123207648 L=1, dif of log deris for all electrons = 139990579.0787413716 3800.0104157278 L=1, dif of log deris for semi local = 140152788.9264672399 180.3911173763 L=2, dif of log deris for all electrons = 10.3091010179 2.2530611097 L=2, dif of log deris for semi local = 3.0935079809 1.0368035936 L=3, dif of log deris for all electrons = 432.2575963259 983.0160598328 L=3, dif of log deris for semi local = 14404.6394653012 3676.0479403237 *********************************************************** ** Core electron densities for PCC ** ***********************************************************