*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 94 max.ocupied.N 7 total.electron 94.0000 valence.electron 16.0000 <<< 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=-26217.6365772399477 (Hartree) NormRD=541783.9349895988125 SCF= 2 Eeigen=-21009.3372606332559 (Hartree) NormRD=537211.6367790527875 SCF= 3 Eeigen=-19474.0397635240224 (Hartree) NormRD=380350.0325527691166 SCF= 4 Eeigen=-19193.8044139869562 (Hartree) NormRD=177424.8781672083715 SCF= 5 Eeigen=-18753.7426142949043 (Hartree) NormRD=83667.9542078305240 SCF= 6 Eeigen=-18600.5247439453560 (Hartree) NormRD=39258.8155871205454 SCF= 7 Eeigen=-18510.6384328780769 (Hartree) NormRD=18565.7994859788523 SCF= 8 Eeigen=-18466.5412878013449 (Hartree) NormRD=8812.6536047383361 SCF= 9 Eeigen=-18451.7830152090064 (Hartree) NormRD=4197.1736653636954 SCF= 10 Eeigen=-18452.2154327201970 (Hartree) NormRD=2005.2301974365050 SCF= 11 Eeigen=-18458.0539724849659 (Hartree) NormRD=960.8135842166486 SCF= 12 Eeigen=-18463.9203931479933 (Hartree) NormRD=461.6268595361693 SCF= 13 Eeigen=-18467.8779876591288 (Hartree) NormRD=222.3222727504564 SCF= 14 Eeigen=-18469.9667332079589 (Hartree) NormRD=107.2918858514327 SCF= 15 Eeigen=-18470.8335395949434 (Hartree) NormRD= 51.8667356616029 SCF= 16 Eeigen=-18471.0483311474200 (Hartree) NormRD= 25.1089573008052 SCF= 17 Eeigen=-18470.9615867554312 (Hartree) NormRD= 12.1705936947008 SCF= 18 Eeigen=-18470.7633713502764 (Hartree) NormRD= 5.9049057146473 SCF= 19 Eeigen=-18470.5436041769863 (Hartree) NormRD= 2.8673479435395 SCF= 20 Eeigen=-18470.3422238311032 (Hartree) NormRD= 1.3933553507693 SCF= 21 Eeigen=-18470.1725892100258 (Hartree) NormRD= 0.6774974753879 SCF= 22 Eeigen=-18470.0369659168864 (Hartree) NormRD= 0.3296007517464 SCF= 23 Eeigen=-18469.9320267855292 (Hartree) NormRD= 0.1604148192906 SCF= 24 Eeigen=-18469.8520109375349 (Hartree) NormRD= 0.0781011702855 SCF= 25 Eeigen=-18469.7919573618419 (Hartree) NormRD= 0.0380364861408 SCF= 26 Eeigen=-18469.7473883647253 (Hartree) NormRD= 0.0185288931009 SCF= 27 Eeigen=-18469.7145942955976 (Hartree) NormRD= 0.0090278494994 SCF= 28 Eeigen=-18469.6906282040400 (Hartree) NormRD= 0.0043993356598 SCF= 29 Eeigen=-18469.6732104142793 (Hartree) NormRD= 0.0021440870459 SCF= 30 Eeigen=-18469.6606099339333 (Hartree) NormRD= 0.0010450496115 SCF= 31 Eeigen=-18469.6515298484082 (Hartree) NormRD= 0.0005094001639 SCF= 32 Eeigen=-18469.6450085052566 (Hartree) NormRD= 0.0002483127614 SCF= 33 Eeigen=-18469.6403384560035 (Hartree) NormRD= 0.0001210454094 SCF= 34 Eeigen=-18469.6370027381927 (Hartree) NormRD= 0.0000590064821 SCF= 35 Eeigen=-18469.6346254973032 (Hartree) NormRD= 0.0000287638571 SCF= 36 Eeigen=-18469.6329348015242 (Hartree) NormRD= 0.0000140212065 SCF= 37 Eeigen=-18469.6317345598727 (Hartree) NormRD= 0.0000068345539 SCF= 38 Eeigen=-18469.6308839401754 (Hartree) NormRD= 0.0000033313325 SCF= 39 Eeigen=-18469.6302819915654 (Hartree) NormRD= 0.0000016236999 SCF= 40 Eeigen=-18469.6298566337100 (Hartree) NormRD= 0.0000007913548 SCF= 41 Eeigen=-18469.6295564236243 (Hartree) NormRD= 0.0000003856671 SCF= 42 Eeigen=-18469.6293448128017 (Hartree) NormRD= 0.0000001879438 SCF= 43 Eeigen=-18469.6291957968424 (Hartree) NormRD= 0.0000000915834 SCF= 44 Eeigen=-18469.6290909872987 (Hartree) NormRD= 0.0000000446250 SCF= 45 Eeigen=-18469.6290173385350 (Hartree) NormRD= 0.0000000217426 SCF= 46 Eeigen=-18469.6289656103763 (Hartree) NormRD= 0.0000000105929 SCF= 47 Eeigen=-18469.6289293368791 (Hartree) NormRD= 0.0000000051605 SCF= 48 Eeigen=-18469.6289038943687 (Hartree) NormRD= 0.0000000025138 SCF= 49 Eeigen=-18469.6288860880195 (Hartree) NormRD= 0.0000000012245 SCF= 50 Eeigen=-18469.6288736090391 (Hartree) NormRD= 0.0000000005964 SCF= 51 Eeigen=-18469.6288648947957 (Hartree) NormRD= 0.0000000002905 SCF= 52 Eeigen=-18469.6288612530589 (Hartree) NormRD= 0.0000000001952 SCF= 53 Eeigen=-18469.6288603884932 (Hartree) NormRD= 0.0000000001753 SCF= 54 Eeigen=-18469.6288602281784 (Hartree) NormRD= 0.0000000001718 SCF= 55 Eeigen=-18469.6288602005297 (Hartree) NormRD= 0.0000000001711 SCF= 56 Eeigen=-18469.6288601847409 (Hartree) NormRD= 0.0000000001708 SCF= 57 Eeigen=-18469.6288601691558 (Hartree) NormRD= 0.0000000001704 SCF= 58 Eeigen=-18469.6288601534725 (Hartree) NormRD= 0.0000000001701 SCF= 59 Eeigen=-18469.6288601381166 (Hartree) NormRD= 0.0000000001698 SCF= 60 Eeigen=-18469.6288601223678 (Hartree) NormRD= 0.0000000001694 SCF= 61 Eeigen=-18469.6288601069282 (Hartree) NormRD= 0.0000000001691 SCF= 62 Eeigen=-18469.6288600912922 (Hartree) NormRD= 0.0000000001687 SCF= 63 Eeigen=-18469.6288600756161 (Hartree) NormRD= 0.0000000001684 SCF= 64 Eeigen=-18469.6288600604530 (Hartree) NormRD= 0.0000000001681 SCF= 65 Eeigen=-18469.6288600448061 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4389.4720647898248 n= 2 l= 0 -828.9871765511855 n= 2 l= 1 -697.8233778116928 n= 3 l= 0 -210.8974818997782 n= 3 l= 1 -174.2788824137902 n= 3 l= 2 -139.6089653032457 n= 4 l= 0 -54.1928349216578 n= 4 l= 1 -42.0739567695640 n= 4 l= 2 -28.9844666366189 n= 4 l= 3 -15.1859376469701 n= 5 l= 0 -11.9897031727174 n= 5 l= 1 -8.1360621335934 n= 5 l= 2 -3.8302292708281 n= 5 l= 3 0.0084925931085 n= 6 l= 0 -1.6583091662448 n= 6 l= 1 -0.7520119748138 n= 7 l= 0 -0.0295944077017 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18469.6288600448061 Ekin = 34241.3915316106431 EHart = 11004.2039999782864 Exc = -476.8859187554820 Eec = -74086.0596099581307 Etot = Ekin + EHart + Exc + Eec Etot = -29317.3499971246820 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.65711143050917 l mu 0 1 -0.03239253898519 l mu 0 2 0.70596355310618 l mu 0 3 1.84707903307670 l mu 0 4 3.31852766536009 l mu 1 0 -0.75048090983932 l mu 1 1 0.18055671163555 l mu 1 2 1.01689749187111 l mu 1 3 2.23624135359822 l mu 1 4 3.77131095727696 l mu 2 0 0.03948015874547 l mu 2 1 0.58676458343151 l mu 2 2 1.53374984206699 l mu 2 3 2.80007012819975 l mu 2 4 4.34783333377123 l mu 3 0 0.01185392374702 l mu 3 1 0.50231606537629 l mu 3 2 1.28124320585743 l mu 3 3 2.40072256299290 l mu 3 4 3.87429735750284 l mu 4 0 0.75331441296204 l mu 4 1 1.58648935707564 l mu 4 2 2.68134898504388 l mu 4 3 4.10844402586033 l mu 4 4 5.88320141912458 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5