*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sm6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 62 max.ocupied.N 6 total.electron 62.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< 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 30.00000 num.of.partition 800 matching.point.ratio 0.63000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7015.4882331290564 (Hartree) NormRD=72331.5409592725337 SCF= 2 Eeigen=-6916.8349160333391 (Hartree) NormRD=73311.6745250731037 SCF= 3 Eeigen=-6917.9295929922991 (Hartree) NormRD=73155.8940032021637 SCF= 4 Eeigen=-7179.2518018069704 (Hartree) NormRD=18559.8838145237605 SCF= 5 Eeigen=-7093.3460716712179 (Hartree) NormRD=4076.6649369808301 SCF= 6 Eeigen=-6555.4266684384083 (Hartree) NormRD=1050.5113084904408 SCF= 7 Eeigen=-5826.6475117699374 (Hartree) NormRD=779.3865664333464 SCF= 8 Eeigen=-6479.4715055049619 (Hartree) NormRD= 59.9581833580714 SCF= 9 Eeigen=-6353.8896624174231 (Hartree) NormRD= 13.9818981669038 SCF= 10 Eeigen=-6360.5987221290297 (Hartree) NormRD= 3.0651291154217 SCF= 11 Eeigen=-6360.6589096944781 (Hartree) NormRD= 0.7471717681543 SCF= 12 Eeigen=-6361.7463002541417 (Hartree) NormRD= 0.1856197198649 SCF= 13 Eeigen=-6361.4016783240113 (Hartree) NormRD= 0.0454359347011 SCF= 14 Eeigen=-6361.5815609220645 (Hartree) NormRD= 0.0112292303119 SCF= 15 Eeigen=-6361.4403575463211 (Hartree) NormRD= 0.0027140264971 SCF= 16 Eeigen=-6361.4840950007165 (Hartree) NormRD= 0.0006694039412 SCF= 17 Eeigen=-6361.4393419186199 (Hartree) NormRD= 0.0001608612313 SCF= 18 Eeigen=-6361.4522664426895 (Hartree) NormRD= 0.0000397611953 SCF= 19 Eeigen=-6361.4389723242903 (Hartree) NormRD= 0.0000095207658 SCF= 20 Eeigen=-6361.4430510625152 (Hartree) NormRD= 0.0000023626162 SCF= 21 Eeigen=-6361.4391779663401 (Hartree) NormRD= 0.0000005637918 SCF= 22 Eeigen=-6361.4404821075359 (Hartree) NormRD= 0.0000001406143 SCF= 23 Eeigen=-6361.4393583776318 (Hartree) NormRD= 0.0000000334207 SCF= 24 Eeigen=-6361.4397740350851 (Hartree) NormRD= 0.0000000083863 SCF= 25 Eeigen=-6361.4394471995856 (Hartree) NormRD= 0.0000000019834 SCF= 26 Eeigen=-6361.4395788299262 (Hartree) NormRD= 0.0000000005014 SCF= 27 Eeigen=-6361.4394834002942 (Hartree) NormRD= 0.0000000001179 SCF= 28 Eeigen=-6361.4395040283907 (Hartree) NormRD= 0.0000000000661 SCF= 29 Eeigen=-6361.4395044345465 (Hartree) NormRD= 0.0000000000622 SCF= 30 Eeigen=-6361.4395044509520 (Hartree) NormRD= 0.0000000000620 SCF= 31 Eeigen=-6361.4395044510802 (Hartree) NormRD= 0.0000000000619 SCF= 32 Eeigen=-6361.4395044821840 (Hartree) NormRD= 0.0000000000617 SCF= 33 Eeigen=-6361.4395044875682 (Hartree) NormRD= 0.0000000000616 SCF= 34 Eeigen=-6361.4395044946359 (Hartree) NormRD= 0.0000000000615 SCF= 35 Eeigen=-6361.4395045174788 (Hartree) NormRD= 0.0000000000614 SCF= 36 Eeigen=-6361.4395045218844 (Hartree) NormRD= 0.0000000000612 SCF= 37 Eeigen=-6361.4395045300898 (Hartree) NormRD= 0.0000000000611 SCF= 38 Eeigen=-6361.4395045362407 (Hartree) NormRD= 0.0000000000610 SCF= 39 Eeigen=-6361.4395045418914 (Hartree) NormRD= 0.0000000000609 SCF= 40 Eeigen=-6361.4395045688252 (Hartree) NormRD= 0.0000000000608 SCF= 41 Eeigen=-6361.4395045810679 (Hartree) NormRD= 0.0000000000606 SCF= 42 Eeigen=-6361.4395045726178 (Hartree) NormRD= 0.0000000000605 SCF= 43 Eeigen=-6361.4395045860865 (Hartree) NormRD= 0.0000000000604 SCF= 44 Eeigen=-6361.4395046083446 (Hartree) NormRD= 0.0000000000603 SCF= 45 Eeigen=-6361.4395046131713 (Hartree) NormRD= 0.0000000000601 SCF= 46 Eeigen=-6361.4395046355130 (Hartree) NormRD= 0.0000000000600 SCF= 47 Eeigen=-6361.4395046448026 (Hartree) NormRD= 0.0000000000599 SCF= 48 Eeigen=-6361.4395046411155 (Hartree) NormRD= 0.0000000000598 SCF= 49 Eeigen=-6361.4395046565187 (Hartree) NormRD= 0.0000000000597 SCF= 50 Eeigen=-6361.4395046551663 (Hartree) NormRD= 0.0000000000595 SCF= 51 Eeigen=-6361.4395046821319 (Hartree) NormRD= 0.0000000000594 SCF= 52 Eeigen=-6361.4395046995078 (Hartree) NormRD= 0.0000000000593 SCF= 53 Eeigen=-6361.4395047010257 (Hartree) NormRD= 0.0000000000592 SCF= 54 Eeigen=-6361.4395047075332 (Hartree) NormRD= 0.0000000000591 SCF= 55 Eeigen=-6361.4395047211729 (Hartree) NormRD= 0.0000000000589 SCF= 56 Eeigen=-6361.4395047090957 (Hartree) NormRD= 0.0000000000588 SCF= 57 Eeigen=-6361.4395047371354 (Hartree) NormRD= 0.0000000000587 SCF= 58 Eeigen=-6361.4395047516173 (Hartree) NormRD= 0.0000000000586 SCF= 59 Eeigen=-6361.4395047480939 (Hartree) NormRD= 0.0000000000585 SCF= 60 Eeigen=-6361.4395047534772 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1688.5379229635259 n= 2 l= 0 -274.8662783240304 n= 2 l= 1 -245.1056657080979 n= 3 l= 0 -61.2821179843150 n= 3 l= 1 -52.1461453523375 n= 3 l= 2 -39.5204396229824 n= 4 l= 0 -12.0732589438508 n= 4 l= 1 -9.0510295274747 n= 4 l= 2 -4.6996135892482 n= 4 l= 3 -0.0900823945806 n= 5 l= 0 -1.5627912328131 n= 5 l= 1 -0.8338299120030 n= 5 l= 2 -0.0062885558054 n= 6 l= 0 -0.0306288616679 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6361.4395047534772 Ekin = 11031.5229929300131 EHart = 4045.6954893135558 Exc = -175.0321751827110 Eec = -25262.6192883587028 Etot = Ekin + EHart + Exc + Eec Etot = -10360.4329812978449 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.56003535002297 l mu 0 1 -0.03169244859154 l mu 0 2 0.69765531022707 l mu 0 3 1.82259581472664 l mu 0 4 3.29776856476532 l mu 1 0 -0.83071145031570 l mu 1 1 0.14521085653949 l mu 1 2 0.93886453053396 l mu 1 3 2.11541510516158 l mu 1 4 3.62349403512463 l mu 2 0 -0.00436995338127 l mu 2 1 0.50934241886667 l mu 2 2 1.39194499821395 l mu 2 3 2.57096629220440 l mu 2 4 3.95994977399400 l mu 3 0 -0.08074190377557 l mu 3 1 0.46311036170057 l mu 3 2 1.16216900239598 l mu 3 3 2.16841883156120 l mu 3 4 3.51405319033167 l mu 4 0 0.75663592389019 l mu 4 1 1.60721108479436 l mu 4 2 2.71934577974464 l mu 4 3 4.15017800102102 l mu 4 4 5.92212341974591 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5