*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< 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=-29131.5501170576754 (Hartree) NormRD=639323.8203649469651 SCF= 2 Eeigen=-23203.5239786065467 (Hartree) NormRD=628399.7980694173602 SCF= 3 Eeigen=-21068.0740218193314 (Hartree) NormRD=515421.1356659126468 SCF= 4 Eeigen=-20804.5812414804022 (Hartree) NormRD=241294.6326785679557 SCF= 5 Eeigen=-20389.0336276013040 (Hartree) NormRD=113223.5012218327320 SCF= 6 Eeigen=-20205.3769556832813 (Hartree) NormRD=53375.6340099494118 SCF= 7 Eeigen=-20095.2692863385455 (Hartree) NormRD=25264.7430582212037 SCF= 8 Eeigen=-20042.1706487086121 (Hartree) NormRD=12002.4899884582064 SCF= 9 Eeigen=-20025.6796066182906 (Hartree) NormRD=5720.9658703554915 SCF= 10 Eeigen=-20027.7656619289519 (Hartree) NormRD=2735.3910829295987 SCF= 11 Eeigen=-20035.7503802434767 (Hartree) NormRD=1311.7667653691742 SCF= 12 Eeigen=-20042.9184357895356 (Hartree) NormRD=630.7789710290276 SCF= 13 Eeigen=-20047.3149282618579 (Hartree) NormRD=304.0383704248227 SCF= 14 Eeigen=-20049.3947525317271 (Hartree) NormRD=146.8396013283003 SCF= 15 Eeigen=-20050.1013167844030 (Hartree) NormRD= 71.0328397044228 SCF= 16 Eeigen=-20050.1309055915626 (Hartree) NormRD= 34.4086853226547 SCF= 17 Eeigen=-20049.8800867985556 (Hartree) NormRD= 16.6858544519592 SCF= 18 Eeigen=-20049.5487516004614 (Hartree) NormRD= 8.0989631100267 SCF= 19 Eeigen=-20049.2270108035518 (Hartree) NormRD= 3.9341749618505 SCF= 20 Eeigen=-20048.9507363095981 (Hartree) NormRD= 1.9123085522017 SCF= 21 Eeigen=-20048.7272007042739 (Hartree) NormRD= 0.9300477584015 SCF= 22 Eeigen=-20048.5524929907224 (Hartree) NormRD= 0.4525375196088 SCF= 23 Eeigen=-20048.4197045299443 (Hartree) NormRD= 0.2202797591459 SCF= 24 Eeigen=-20048.3203386908572 (Hartree) NormRD= 0.1072597838673 SCF= 25 Eeigen=-20048.2468588369593 (Hartree) NormRD= 0.0522416665277 SCF= 26 Eeigen=-20048.1929971313330 (Hartree) NormRD= 0.0254503478530 SCF= 27 Eeigen=-20048.1537757628648 (Hartree) NormRD= 0.0124007484411 SCF= 28 Eeigen=-20048.1253933842745 (Hartree) NormRD= 0.0060431544615 SCF= 29 Eeigen=-20048.1049361795631 (Hartree) NormRD= 0.0029452820825 SCF= 30 Eeigen=-20048.0902443110135 (Hartree) NormRD= 0.0014355727664 SCF= 31 Eeigen=-20048.0797257812883 (Hartree) NormRD= 0.0006997582122 SCF= 32 Eeigen=-20048.0722156428346 (Hartree) NormRD= 0.0003411033095 SCF= 33 Eeigen=-20048.0668665561170 (Hartree) NormRD= 0.0001662767156 SCF= 34 Eeigen=-20048.0630632315733 (Hartree) NormRD= 0.0000810545721 SCF= 35 Eeigen=-20048.0603642229216 (Hartree) NormRD= 0.0000395110364 SCF= 36 Eeigen=-20048.0584520397133 (Hartree) NormRD= 0.0000192596880 SCF= 37 Eeigen=-20048.0570993187466 (Hartree) NormRD= 0.0000093878443 SCF= 38 Eeigen=-20048.0561436742792 (Hartree) NormRD= 0.0000045757771 SCF= 39 Eeigen=-20048.0554693922204 (Hartree) NormRD= 0.0000022301974 SCF= 40 Eeigen=-20048.0549941832251 (Hartree) NormRD= 0.0000010869234 SCF= 41 Eeigen=-20048.0546596329950 (Hartree) NormRD= 0.0000005296999 SCF= 42 Eeigen=-20048.0544243430049 (Hartree) NormRD= 0.0000002581277 SCF= 43 Eeigen=-20048.0542590181431 (Hartree) NormRD= 0.0000001257801 SCF= 44 Eeigen=-20048.0541429561308 (Hartree) NormRD= 0.0000000612860 SCF= 45 Eeigen=-20048.0540615453392 (Hartree) NormRD= 0.0000000298594 SCF= 46 Eeigen=-20048.0540044855479 (Hartree) NormRD= 0.0000000145470 SCF= 47 Eeigen=-20048.0539645228564 (Hartree) NormRD= 0.0000000070866 SCF= 48 Eeigen=-20048.0539365544100 (Hartree) NormRD= 0.0000000034520 SCF= 49 Eeigen=-20048.0539169933472 (Hartree) NormRD= 0.0000000016814 SCF= 50 Eeigen=-20048.0539033212481 (Hartree) NormRD= 0.0000000008189 SCF= 51 Eeigen=-20048.0538937715355 (Hartree) NormRD= 0.0000000003988 SCF= 52 Eeigen=-20048.0538883120462 (Hartree) NormRD= 0.0000000002259 SCF= 53 Eeigen=-20048.0538866737443 (Hartree) NormRD= 0.0000000001835 SCF= 54 Eeigen=-20048.0538863402326 (Hartree) NormRD= 0.0000000001754 SCF= 55 Eeigen=-20048.0538862804642 (Hartree) NormRD= 0.0000000001740 SCF= 56 Eeigen=-20048.0538862657268 (Hartree) NormRD= 0.0000000001736 SCF= 57 Eeigen=-20048.0538862510875 (Hartree) NormRD= 0.0000000001733 SCF= 58 Eeigen=-20048.0538862362482 (Hartree) NormRD= 0.0000000001729 SCF= 59 Eeigen=-20048.0538862216345 (Hartree) NormRD= 0.0000000001726 SCF= 60 Eeigen=-20048.0538862072135 (Hartree) NormRD= 0.0000000001722 SCF= 61 Eeigen=-20048.0538861924979 (Hartree) NormRD= 0.0000000001719 SCF= 62 Eeigen=-20048.0538861778696 (Hartree) NormRD= 0.0000000001715 SCF= 63 Eeigen=-20048.0538861634232 (Hartree) NormRD= 0.0000000001712 SCF= 64 Eeigen=-20048.0538861487403 (Hartree) NormRD= 0.0000000001708 SCF= 65 Eeigen=-20048.0538861343666 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4728.6977460062026 n= 2 l= 0 -904.0275600216542 n= 2 l= 1 -754.2189683353126 n= 3 l= 0 -232.3517579914725 n= 3 l= 1 -190.8159828337556 n= 3 l= 2 -152.9656123096967 n= 4 l= 0 -60.7990901442929 n= 4 l= 1 -47.0614846759438 n= 4 l= 2 -32.7392701202206 n= 4 l= 3 -17.8996963705756 n= 5 l= 0 -13.6667545631591 n= 5 l= 1 -9.2315236303287 n= 5 l= 2 -4.4126889232412 n= 5 l= 3 -0.0621653806352 n= 6 l= 0 -1.8476009008352 n= 6 l= 1 -0.8138532317194 n= 7 l= 0 -0.0455197457076 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20048.0538861343666 Ekin = 37477.0218941461208 EHart = 11874.2099184014114 Exc = -504.9082787786003 Eec = -80602.8639405142458 Etot = Ekin + EHart + Exc + Eec Etot = -31756.5404067453128 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.84665851407505 l mu 0 1 -0.05051148420336 l mu 0 2 0.66019321717161 l mu 0 3 1.76446198025010 l mu 0 4 3.18706097889000 l mu 1 0 -0.81245188108010 l mu 1 1 0.16724451608667 l mu 1 2 0.98022343288123 l mu 1 3 2.17643652678053 l mu 1 4 3.68890013323341 l mu 2 0 0.04823634673955 l mu 2 1 0.57698032443813 l mu 2 2 1.51339121116137 l mu 2 3 2.79164459054535 l mu 2 4 4.37215783630532 l mu 3 0 -0.05721082171617 l mu 3 1 0.49693165712323 l mu 3 2 1.26569658857837 l mu 3 3 2.37497486163922 l mu 3 4 3.84068987492434 l mu 4 0 0.76616455906766 l mu 4 1 1.61373136198641 l mu 4 2 2.70962305827049 l mu 4 3 4.12207209205312 l mu 4 4 5.87925980252592 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5