*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu9.0 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 2.398 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 9.00000 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=-26217.8130369105529 (Hartree) NormRD=541778.5242668015417 SCF= 2 Eeigen=-21009.7335015790486 (Hartree) NormRD=537356.7314939883072 SCF= 3 Eeigen=-19475.9848291337948 (Hartree) NormRD=376493.1252453367924 SCF= 4 Eeigen=-19192.7646122070655 (Hartree) NormRD=175615.3951176019327 SCF= 5 Eeigen=-18749.7491957872771 (Hartree) NormRD=82859.7672946253879 SCF= 6 Eeigen=-18598.2846728872355 (Hartree) NormRD=38866.0696298996918 SCF= 7 Eeigen=-18509.7757242128355 (Hartree) NormRD=18380.8975063889447 SCF= 8 Eeigen=-18466.4749617881826 (Hartree) NormRD=8725.2424289315950 SCF= 9 Eeigen=-18452.1645381810740 (Hartree) NormRD=4155.6404199820790 SCF= 10 Eeigen=-18452.9970336625956 (Hartree) NormRD=1985.3394464990045 SCF= 11 Eeigen=-18459.4226795116447 (Hartree) NormRD=951.2357936182586 SCF= 12 Eeigen=-18466.1275276468950 (Hartree) NormRD=456.9802625260824 SCF= 13 Eeigen=-18471.0783942506132 (Hartree) NormRD=220.0609810461356 SCF= 14 Eeigen=-18474.1546233888694 (Hartree) NormRD=106.1887203408520 SCF= 15 Eeigen=-18475.8943596276149 (Hartree) NormRD= 51.3293349255097 SCF= 16 Eeigen=-18476.8286054512173 (Hartree) NormRD= 24.8465555032180 SCF= 17 Eeigen=-18477.3128778299579 (Hartree) NormRD= 12.0417057932497 SCF= 18 Eeigen=-18477.5539636278481 (Hartree) NormRD= 5.8419480112077 SCF= 19 Eeigen=-18477.6686186468687 (Hartree) NormRD= 2.8370096659593 SCF= 20 Eeigen=-18477.7180145357779 (Hartree) NormRD= 1.3785166439334 SCF= 21 Eeigen=-18477.7347761863421 (Hartree) NormRD= 0.6702385545045 SCF= 22 Eeigen=-18477.7364791703985 (Hartree) NormRD= 0.3260410870924 SCF= 23 Eeigen=-18477.7317549064101 (Hartree) NormRD= 0.1586736835580 SCF= 24 Eeigen=-18477.7249134172998 (Hartree) NormRD= 0.0772882163555 SCF= 25 Eeigen=-18477.7182088950503 (Hartree) NormRD= 0.0376386371529 SCF= 26 Eeigen=-18477.7121896699027 (Hartree) NormRD= 0.0183342366534 SCF= 27 Eeigen=-18477.7071614843626 (Hartree) NormRD= 0.0089326337505 SCF= 28 Eeigen=-18477.7031369619945 (Hartree) NormRD= 0.0043527721405 SCF= 29 Eeigen=-18477.7000085014552 (Hartree) NormRD= 0.0021213220590 SCF= 30 Eeigen=-18477.6976234290596 (Hartree) NormRD= 0.0010339224412 SCF= 31 Eeigen=-18477.6958353158734 (Hartree) NormRD= 0.0005039626926 SCF= 32 Eeigen=-18477.6945105767663 (Hartree) NormRD= 0.0002456562655 SCF= 33 Eeigen=-18477.6935390424769 (Hartree) NormRD= 0.0001197478638 SCF= 34 Eeigen=-18477.6928311253432 (Hartree) NormRD= 0.0000583728283 SCF= 35 Eeigen=-18477.6923211909052 (Hartree) NormRD= 0.0000284544843 SCF= 36 Eeigen=-18477.6919556781759 (Hartree) NormRD= 0.0000138701523 SCF= 37 Eeigen=-18477.6916973274456 (Hartree) NormRD= 0.0000067608378 SCF= 38 Eeigen=-18477.6915134329211 (Hartree) NormRD= 0.0000032953632 SCF= 39 Eeigen=-18477.6913837430802 (Hartree) NormRD= 0.0000016061525 SCF= 40 Eeigen=-18477.6912927612539 (Hartree) NormRD= 0.0000007827962 SCF= 41 Eeigen=-18477.6912292361740 (Hartree) NormRD= 0.0000003814997 SCF= 42 Eeigen=-18477.6911829729142 (Hartree) NormRD= 0.0000001859113 SCF= 43 Eeigen=-18477.6911517421540 (Hartree) NormRD= 0.0000000905927 SCF= 44 Eeigen=-18477.6911302671724 (Hartree) NormRD= 0.0000000441399 SCF= 45 Eeigen=-18477.6911176546855 (Hartree) NormRD= 0.0000000215065 SCF= 46 Eeigen=-18477.6911082939296 (Hartree) NormRD= 0.0000000104779 SCF= 47 Eeigen=-18477.6911019163781 (Hartree) NormRD= 0.0000000051045 SCF= 48 Eeigen=-18477.6910976256404 (Hartree) NormRD= 0.0000000024866 SCF= 49 Eeigen=-18477.6910947568940 (Hartree) NormRD= 0.0000000012112 SCF= 50 Eeigen=-18477.6910928515244 (Hartree) NormRD= 0.0000000005899 SCF= 51 Eeigen=-18477.6910915959379 (Hartree) NormRD= 0.0000000002873 SCF= 52 Eeigen=-18477.6910911123268 (Hartree) NormRD= 0.0000000001940 SCF= 53 Eeigen=-18477.6910910023253 (Hartree) NormRD= 0.0000000001747 SCF= 54 Eeigen=-18477.6910909823018 (Hartree) NormRD= 0.0000000001712 SCF= 55 Eeigen=-18477.6910909788130 (Hartree) NormRD= 0.0000000001706 SCF= 56 Eeigen=-18477.6910909765902 (Hartree) NormRD= 0.0000000001703 SCF= 57 Eeigen=-18477.6910909748694 (Hartree) NormRD= 0.0000000001699 SCF= 58 Eeigen=-18477.6910909725884 (Hartree) NormRD= 0.0000000001696 SCF= 59 Eeigen=-18477.6910909708240 (Hartree) NormRD= 0.0000000001692 SCF= 60 Eeigen=-18477.6910909685866 (Hartree) NormRD= 0.0000000001689 SCF= 61 Eeigen=-18477.6910909668659 (Hartree) NormRD= 0.0000000001686 SCF= 62 Eeigen=-18477.6910909648068 (Hartree) NormRD= 0.0000000001682 SCF= 63 Eeigen=-18477.6910909628641 (Hartree) NormRD= 0.0000000001679 SCF= 64 Eeigen=-18477.6910909606122 (Hartree) NormRD= 0.0000000001675 SCF= 65 Eeigen=-18477.6910909586222 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4389.6171173559705 n= 2 l= 0 -829.0911537004356 n= 2 l= 1 -697.9199055464949 n= 3 l= 0 -210.9844582233146 n= 3 l= 1 -174.3709527278302 n= 3 l= 2 -139.6919355640657 n= 4 l= 0 -54.2756650296743 n= 4 l= 1 -42.1599719181062 n= 4 l= 2 -29.0690024817279 n= 4 l= 3 -15.2665838405109 n= 5 l= 0 -12.0714735494762 n= 5 l= 1 -8.2189770028771 n= 5 l= 2 -3.9125786793435 n= 5 l= 3 -0.0698454069673 n= 6 l= 0 -1.7371645406317 n= 6 l= 1 -0.8272059916934 n= 7 l= 0 -0.1342667886393 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18477.6910909586222 Ekin = 34240.2165263055576 EHart = 10996.9636846554440 Exc = -476.7887372652306 Eec = -74078.5915252642008 Etot = Ekin + EHart + Exc + Eec Etot = -29318.2000515684304 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.73592264025215 l mu 0 1 -0.13603577653166 l mu 0 2 0.15445795088696 l mu 0 3 0.58344207832380 l mu 0 4 1.17948123883400 l mu 1 0 -0.82560106783937 l mu 1 1 -0.00921049579994 l mu 1 2 0.29001805777816 l mu 1 3 0.76230912206686 l mu 1 4 1.39528946171189 l mu 2 0 -0.04650410378463 l mu 2 1 0.17554398744213 l mu 2 2 0.54444840299856 l mu 2 3 1.07096918872550 l mu 2 4 1.74249471535241 l mu 3 0 -0.06637311737075 l mu 3 1 0.19689023266201 l mu 3 2 0.51649257349903 l mu 3 3 0.97372841236326 l mu 3 4 1.57342220406603 l mu 4 0 0.32628737494111 l mu 4 1 0.70526011725998 l mu 4 2 1.19383031593268 l mu 4 3 1.79666897258318 l mu 4 4 2.52856351210371 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5