*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tm_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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=-9064.1957562275584 (Hartree) NormRD=118302.0579795105150 SCF= 3 Eeigen=-9056.4492491841283 (Hartree) NormRD=113619.4903444939700 SCF= 4 Eeigen=-8993.4380514086879 (Hartree) NormRD=70823.2617026991647 SCF= 5 Eeigen=-8826.7920274788103 (Hartree) NormRD=43011.2865944031728 SCF= 6 Eeigen=-8639.4732109638171 (Hartree) NormRD=26639.2794267115169 SCF= 7 Eeigen=-8500.2684276413238 (Hartree) NormRD=16516.4411761499978 SCF= 8 Eeigen=-8401.0051902449559 (Hartree) NormRD=10250.9730838644555 SCF= 9 Eeigen=-8333.5538639332790 (Hartree) NormRD=6369.2332591963504 SCF= 10 Eeigen=-8290.4413581170411 (Hartree) NormRD=3962.0029938490597 SCF= 11 Eeigen=-8265.0683056061262 (Hartree) NormRD=2467.7070337179953 SCF= 12 Eeigen=-8251.8275904666953 (Hartree) NormRD=1539.1634621862358 SCF= 13 Eeigen=-8246.1939118503469 (Hartree) NormRD=961.4861344970224 SCF= 14 Eeigen=-8244.7826486488011 (Hartree) NormRD=601.6120573930052 SCF= 15 Eeigen=-8245.3336454936398 (Hartree) NormRD=377.0755691202536 SCF= 16 Eeigen=-8246.5491314216761 (Hartree) NormRD=236.7428387619111 SCF= 17 Eeigen=-8247.8124581121010 (Hartree) NormRD=148.8695642610678 SCF= 18 Eeigen=-8248.8961640465732 (Hartree) NormRD= 93.7479279069797 SCF= 19 Eeigen=-8249.7537657543562 (Hartree) NormRD= 59.1140485564897 SCF= 20 Eeigen=-8250.4063988622565 (Hartree) NormRD= 37.3166474539036 SCF= 21 Eeigen=-8250.8921149096459 (Hartree) NormRD= 23.5818198391169 SCF= 22 Eeigen=-8251.2494111144551 (Hartree) NormRD= 14.9147788867326 SCF= 23 Eeigen=-8251.5092664681979 (Hartree) NormRD= 9.4404260897879 SCF= 24 Eeigen=-8251.6970084296208 (Hartree) NormRD= 5.9794683115513 SCF= 25 Eeigen=-8251.8314600776521 (Hartree) NormRD= 3.7900525949408 SCF= 26 Eeigen=-8251.9272355197427 (Hartree) NormRD= 2.4032785531001 SCF= 27 Eeigen=-8251.9946001220451 (Hartree) NormRD= 1.5246239903565 SCF= 28 Eeigen=-8252.0409537823307 (Hartree) NormRD= 0.9676062805215 SCF= 29 Eeigen=-8252.0723991173963 (Hartree) NormRD= 0.6143147288689 SCF= 30 Eeigen=-8252.0931170375989 (Hartree) NormRD= 0.3901408693707 SCF= 31 Eeigen=-8252.1062629313292 (Hartree) NormRD= 0.2478383855280 SCF= 32 Eeigen=-8252.1141223958148 (Hartree) NormRD= 0.1574815233923 SCF= 33 Eeigen=-8252.1183447926887 (Hartree) NormRD= 0.1000890822598 SCF= 34 Eeigen=-8252.1201710878322 (Hartree) NormRD= 0.0636251323764 SCF= 35 Eeigen=-8252.1203525325436 (Hartree) NormRD= 0.0404525334741 SCF= 36 Eeigen=-8252.1195319531216 (Hartree) NormRD= 0.0257234483827 SCF= 37 Eeigen=-8252.1181372608044 (Hartree) NormRD= 0.0163595510165 SCF= 38 Eeigen=-8252.1164475781188 (Hartree) NormRD= 0.0104055578239 SCF= 39 Eeigen=-8252.1146554742882 (Hartree) NormRD= 0.0066191905236 SCF= 40 Eeigen=-8252.1128842415928 (Hartree) NormRD= 0.0042109920915 SCF= 41 Eeigen=-8252.1112038295450 (Hartree) NormRD= 0.0026791616543 SCF= 42 Eeigen=-8252.1096638389463 (Hartree) NormRD= 0.0017046844629 SCF= 43 Eeigen=-8252.1082804696052 (Hartree) NormRD= 0.0010847149476 SCF= 44 Eeigen=-8252.1070580955875 (Hartree) NormRD= 0.0006902559752 SCF= 45 Eeigen=-8252.1059920245043 (Hartree) NormRD= 0.0004392627867 SCF= 46 Eeigen=-8252.1050720552466 (Hartree) NormRD= 0.0002795473799 SCF= 47 Eeigen=-8252.1042851227940 (Hartree) NormRD= 0.0001779101040 SCF= 48 Eeigen=-8252.1036168813007 (Hartree) NormRD= 0.0001132289875 SCF= 49 Eeigen=-8252.1030529615509 (Hartree) NormRD= 0.0000720649880 SCF= 50 Eeigen=-8252.1025817310892 (Hartree) NormRD= 0.0000458668671 SCF= 51 Eeigen=-8252.1021866664887 (Hartree) NormRD= 0.0000291930712 SCF= 52 Eeigen=-8252.1018578651892 (Hartree) NormRD= 0.0000185808301 SCF= 53 Eeigen=-8252.1015852573619 (Hartree) NormRD= 0.0000118264305 SCF= 54 Eeigen=-8252.1013600032420 (Hartree) NormRD= 0.0000075273882 SCF= 55 Eeigen=-8252.1011743881973 (Hartree) NormRD= 0.0000047911070 SCF= 56 Eeigen=-8252.1010218728698 (Hartree) NormRD= 0.0000030494917 SCF= 57 Eeigen=-8252.1008968305614 (Hartree) NormRD= 0.0000019409670 SCF= 58 Eeigen=-8252.1007945312376 (Hartree) NormRD= 0.0000012353988 SCF= 59 Eeigen=-8252.1007110082228 (Hartree) NormRD= 0.0000007863101 SCF= 60 Eeigen=-8252.1006429488953 (Hartree) NormRD= 0.0000005004695 SCF= 61 Eeigen=-8252.1005875757783 (Hartree) NormRD= 0.0000003185355 SCF= 62 Eeigen=-8252.1005425751100 (Hartree) NormRD= 0.0000002027375 SCF= 63 Eeigen=-8252.1005060882580 (Hartree) NormRD= 0.0000001290346 SCF= 64 Eeigen=-8252.1004765075759 (Hartree) NormRD= 0.0000000821246 SCF= 65 Eeigen=-8252.1004525804965 (Hartree) NormRD= 0.0000000522679 SCF= 66 Eeigen=-8252.1004332441971 (Hartree) NormRD= 0.0000000332653 SCF= 67 Eeigen=-8252.1004176454535 (Hartree) NormRD= 0.0000000211711 SCF= 68 Eeigen=-8252.1004050421634 (Hartree) NormRD= 0.0000000134737 SCF= 69 Eeigen=-8252.1003948997259 (Hartree) NormRD= 0.0000000085749 SCF= 70 Eeigen=-8252.1003867394047 (Hartree) NormRD= 0.0000000054571 SCF= 71 Eeigen=-8252.1003801637344 (Hartree) NormRD= 0.0000000034729 SCF= 72 Eeigen=-8252.1003748913936 (Hartree) NormRD= 0.0000000022101 SCF= 73 Eeigen=-8252.1003706402098 (Hartree) NormRD= 0.0000000014064 SCF= 74 Eeigen=-8252.1003672463576 (Hartree) NormRD= 0.0000000008950 SCF= 75 Eeigen=-8252.1003645358160 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2139.8386508410349 -2139.8386508410349 n= 2 l= 0 -359.0489921582506 -359.0489921582506 n= 2 l= 1 -307.3786033071334 -342.2561179024805 n= 3 l= 0 -82.1579394051676 -82.1579394051676 n= 3 l= 1 -67.5030494662619 -74.9288965222947 n= 3 l= 2 -52.7981680963964 -54.3693337460638 n= 4 l= 0 -15.9034044457244 -15.9034044457244 n= 4 l= 1 -11.3171427980826 -12.9810516485026 n= 4 l= 2 -6.0014317021063 -6.2985046118047 n= 4 l= 3 -0.0920659351747 -0.1385972526330 n= 5 l= 0 -1.9146706072599 -1.9146706072599 n= 5 l= 1 -0.9221423387665 -1.1251065058827 n= 6 l= 0 -0.1501083250611 -0.1501083250611 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8252.1003645358160 Ekin = 14870.5377167402949 EHart = 5342.8221371849386 Exc = -208.4921183807069 Eec = -33543.7478026809767 Etot = Ekin + EHart + Exc + Eec Etot = -13538.8800671364497 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 13586.8875323339 13586.8875323339 L=0, dif of log deris for semi local = 2631406.5617231168 2631406.5617231168 L=1, dif of log deris for all electrons = 12993.5662783694 727.8260358219 L=1, dif of log deris for semi local = 408.9077469585 391.4510103850 L=2, dif of log deris for all electrons = 22605.5479088740 2.1398324274 L=2, dif of log deris for semi local = 175164.4770807405 0.8509841298 L=3, dif of log deris for all electrons = 868.2437341981 4294.3856247426 L=3, dif of log deris for semi local = 5950.0531049959 3535.7827943662 *********************************************************** ** Core electron densities for PCC ** ***********************************************************