*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk11.0 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 2.565 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 11.00000 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=-29131.8101484057370 (Hartree) NormRD=639484.9818140617572 SCF= 2 Eeigen=-23204.1216864344970 (Hartree) NormRD=628566.4412768048933 SCF= 3 Eeigen=-21069.2396261882604 (Hartree) NormRD=515340.0620235154056 SCF= 4 Eeigen=-20805.7252519571921 (Hartree) NormRD=241254.9189018124598 SCF= 5 Eeigen=-20390.3534699385564 (Hartree) NormRD=113202.3013450089493 SCF= 6 Eeigen=-20206.3615199620253 (Hartree) NormRD=53365.4519330252660 SCF= 7 Eeigen=-20096.0477272831558 (Hartree) NormRD=25259.7359057368194 SCF= 8 Eeigen=-20042.8312735597174 (Hartree) NormRD=12000.0499431391800 SCF= 9 Eeigen=-20026.3016415362326 (Hartree) NormRD=5719.7214489776397 SCF= 10 Eeigen=-20028.4944927936267 (Hartree) NormRD=2734.6836918710196 SCF= 11 Eeigen=-20036.8439899857040 (Hartree) NormRD=1311.3257849130327 SCF= 12 Eeigen=-20044.6663317522907 (Hartree) NormRD=630.4910219964330 SCF= 13 Eeigen=-20049.9244450254591 (Hartree) NormRD=303.8571561893402 SCF= 14 Eeigen=-20052.9477193526036 (Hartree) NormRD=146.7299092461898 SCF= 15 Eeigen=-20054.5720592169964 (Hartree) NormRD= 70.9686876930374 SCF= 16 Eeigen=-20055.4254689968257 (Hartree) NormRD= 34.3725247079178 SCF= 17 Eeigen=-20055.8738622258461 (Hartree) NormRD= 16.6657684409269 SCF= 18 Eeigen=-20056.1104980925957 (Hartree) NormRD= 8.0882878133100 SCF= 19 Eeigen=-20056.2393409449323 (Hartree) NormRD= 3.9284690126968 SCF= 20 Eeigen=-20056.3105847082625 (Hartree) NormRD= 1.9093318241082 SCF= 21 Eeigen=-20056.3511345102561 (Hartree) NormRD= 0.9285090438145 SCF= 22 Eeigen=-20056.3748677029471 (Hartree) NormRD= 0.4517525168060 SCF= 23 Eeigen=-20056.3886825665795 (Hartree) NormRD= 0.2198817657728 SCF= 24 Eeigen=-20056.3972228453567 (Hartree) NormRD= 0.1070594727680 SCF= 25 Eeigen=-20056.4025142262726 (Hartree) NormRD= 0.0521414950816 SCF= 26 Eeigen=-20056.4059328872827 (Hartree) NormRD= 0.0254005259460 SCF= 27 Eeigen=-20056.4080021020309 (Hartree) NormRD= 0.0123760844412 SCF= 28 Eeigen=-20056.4093115255710 (Hartree) NormRD= 0.0060309948932 SCF= 29 Eeigen=-20056.4101374527418 (Hartree) NormRD= 0.0029393092564 SCF= 30 Eeigen=-20056.4106596208840 (Hartree) NormRD= 0.0014326485518 SCF= 31 Eeigen=-20056.4109760677966 (Hartree) NormRD= 0.0006983301848 SCF= 32 Eeigen=-20056.4111876816605 (Hartree) NormRD= 0.0003404080957 SCF= 33 Eeigen=-20056.4113252191710 (Hartree) NormRD= 0.0001659389882 SCF= 34 Eeigen=-20056.4114161563266 (Hartree) NormRD= 0.0000808908663 SCF= 35 Eeigen=-20056.4114777809627 (Hartree) NormRD= 0.0000394318421 SCF= 36 Eeigen=-20056.4115207671966 (Hartree) NormRD= 0.0000192214503 SCF= 37 Eeigen=-20056.4115516862039 (Hartree) NormRD= 0.0000093694156 SCF= 38 Eeigen=-20056.4115745905729 (Hartree) NormRD= 0.0000045669108 SCF= 39 Eeigen=-20056.4115920004260 (Hartree) NormRD= 0.0000022259395 SCF= 40 Eeigen=-20056.4116055059567 (Hartree) NormRD= 0.0000010848824 SCF= 41 Eeigen=-20056.4116161359598 (Hartree) NormRD= 0.0000005287233 SCF= 42 Eeigen=-20056.4116245804144 (Hartree) NormRD= 0.0000002576612 SCF= 43 Eeigen=-20056.4116313223531 (Hartree) NormRD= 0.0000001255578 SCF= 44 Eeigen=-20056.4116367129172 (Hartree) NormRD= 0.0000000611803 SCF= 45 Eeigen=-20056.4116410196912 (Hartree) NormRD= 0.0000000298093 SCF= 46 Eeigen=-20056.4116444522115 (Hartree) NormRD= 0.0000000145232 SCF= 47 Eeigen=-20056.4116471787056 (Hartree) NormRD= 0.0000000070754 SCF= 48 Eeigen=-20056.4116493360889 (Hartree) NormRD= 0.0000000034467 SCF= 49 Eeigen=-20056.4116510350104 (Hartree) NormRD= 0.0000000016789 SCF= 50 Eeigen=-20056.4116523673583 (Hartree) NormRD= 0.0000000008178 SCF= 51 Eeigen=-20056.4116534076420 (Hartree) NormRD= 0.0000000003983 SCF= 52 Eeigen=-20056.4116540691175 (Hartree) NormRD= 0.0000000002258 SCF= 53 Eeigen=-20056.4116542839365 (Hartree) NormRD= 0.0000000001835 SCF= 54 Eeigen=-20056.4116543288073 (Hartree) NormRD= 0.0000000001755 SCF= 55 Eeigen=-20056.4116543369928 (Hartree) NormRD= 0.0000000001740 SCF= 56 Eeigen=-20056.4116543388809 (Hartree) NormRD= 0.0000000001737 SCF= 57 Eeigen=-20056.4116543409327 (Hartree) NormRD= 0.0000000001733 SCF= 58 Eeigen=-20056.4116543430282 (Hartree) NormRD= 0.0000000001730 SCF= 59 Eeigen=-20056.4116543446944 (Hartree) NormRD= 0.0000000001726 SCF= 60 Eeigen=-20056.4116543467280 (Hartree) NormRD= 0.0000000001723 SCF= 61 Eeigen=-20056.4116543488781 (Hartree) NormRD= 0.0000000001720 SCF= 62 Eeigen=-20056.4116543506861 (Hartree) NormRD= 0.0000000001716 SCF= 63 Eeigen=-20056.4116543526434 (Hartree) NormRD= 0.0000000001713 SCF= 64 Eeigen=-20056.4116543547862 (Hartree) NormRD= 0.0000000001709 SCF= 65 Eeigen=-20056.4116543566161 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4728.8784948666671 n= 2 l= 0 -904.1433292287793 n= 2 l= 1 -754.3218372687218 n= 3 l= 0 -232.4392852396763 n= 3 l= 1 -190.9117521915733 n= 3 l= 2 -153.0463493439421 n= 4 l= 0 -60.8798136862473 n= 4 l= 1 -47.1475499037379 n= 4 l= 2 -32.8229092895456 n= 4 l= 3 -17.9767982593817 n= 5 l= 0 -13.7463757578659 n= 5 l= 1 -9.3133783525177 n= 5 l= 2 -4.4941320503804 n= 5 l= 3 -0.1408402481038 n= 6 l= 0 -1.9270281133576 n= 6 l= 1 -0.8908669174907 n= 7 l= 0 -0.1470240321083 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20056.4116543566161 Ekin = 37475.5578784721511 EHart = 11867.1389539077463 Exc = -504.8256347945359 Eec = -80595.7221222637163 Etot = Ekin + EHart + Exc + Eec Etot = -31757.8509246783542 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.92603513833279 l mu 0 1 -0.15023527178455 l mu 0 2 0.06160744739804 l mu 0 3 0.31670918929788 l mu 0 4 0.68449477613835 l mu 1 0 -0.88937445277100 l mu 1 1 -0.02959740548872 l mu 1 2 0.15280473102057 l mu 1 3 0.44115328273358 l mu 1 4 0.83785030104305 l mu 2 0 -0.04243821562358 l mu 2 1 0.10404945949040 l mu 2 2 0.33115411465862 l mu 2 3 0.66372152431072 l mu 2 4 1.09603141695308 l mu 3 0 -0.13561587375203 l mu 3 1 0.13359384224878 l mu 3 2 0.33924076711272 l mu 3 3 0.63581900373588 l mu 3 4 1.02305597408054 l mu 4 0 0.22430946275714 l mu 4 1 0.47975609376357 l mu 4 2 0.81620441316863 l mu 4 3 1.22876934806508 l mu 4 4 1.71806704282693 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5