*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pu8.0 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 2.303 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 8.00000 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=-26217.7576537481109 (Hartree) NormRD=541827.2286564622773 SCF= 2 Eeigen=-21009.6149719813620 (Hartree) NormRD=537280.1835220239591 SCF= 3 Eeigen=-19474.7874920743525 (Hartree) NormRD=379699.4979675152572 SCF= 4 Eeigen=-19193.5796077459054 (Hartree) NormRD=177143.4755305786093 SCF= 5 Eeigen=-18756.0365788535310 (Hartree) NormRD=83527.6736471062613 SCF= 6 Eeigen=-18601.6210219151144 (Hartree) NormRD=39188.9293546621848 SCF= 7 Eeigen=-18511.2355129169191 (Hartree) NormRD=18533.1956858701560 SCF= 8 Eeigen=-18466.9323928240592 (Hartree) NormRD=8797.2917044612896 SCF= 9 Eeigen=-18452.1555898514525 (Hartree) NormRD=4189.8240916418536 SCF= 10 Eeigen=-18452.8131742172991 (Hartree) NormRD=2001.6162779065837 SCF= 11 Eeigen=-18459.1874266545892 (Hartree) NormRD=959.0108611088756 SCF= 12 Eeigen=-18465.8502641260930 (Hartree) NormRD=460.7096250023542 SCF= 13 Eeigen=-18470.7134015310367 (Hartree) NormRD=221.8567405601637 SCF= 14 Eeigen=-18473.6581694344641 (Hartree) NormRD=107.0565025377339 SCF= 15 Eeigen=-18475.2510274673368 (Hartree) NormRD= 51.7481592847318 SCF= 16 Eeigen=-18476.0453974792108 (Hartree) NormRD= 25.0503918844854 SCF= 17 Eeigen=-18476.4080839011149 (Hartree) NormRD= 12.1407345454793 SCF= 18 Eeigen=-18476.5514805817184 (Hartree) NormRD= 5.8900253674867 SCF= 19 Eeigen=-18476.5887295263456 (Hartree) NormRD= 2.8599317535148 SCF= 20 Eeigen=-18476.5781012005136 (Hartree) NormRD= 1.3896696168199 SCF= 21 Eeigen=-18476.5495474270065 (Hartree) NormRD= 0.6756678646621 SCF= 22 Eeigen=-18476.5175204844236 (Hartree) NormRD= 0.3286851070665 SCF= 23 Eeigen=-18476.4878930687410 (Hartree) NormRD= 0.1599617163176 SCF= 24 Eeigen=-18476.4628893207082 (Hartree) NormRD= 0.0778808559470 SCF= 25 Eeigen=-18476.4431634127359 (Hartree) NormRD= 0.0379275400049 SCF= 26 Eeigen=-18476.4275987012406 (Hartree) NormRD= 0.0184750719013 SCF= 27 Eeigen=-18476.4156554363581 (Hartree) NormRD= 0.0090012927878 SCF= 28 Eeigen=-18476.4066525071539 (Hartree) NormRD= 0.0043862403528 SCF= 29 Eeigen=-18476.3999557111420 (Hartree) NormRD= 0.0021376355574 SCF= 30 Eeigen=-18476.3950192524717 (Hartree) NormRD= 0.0010418735247 SCF= 31 Eeigen=-18476.3914103718635 (Hartree) NormRD= 0.0005078375831 SCF= 32 Eeigen=-18476.3887895941480 (Hartree) NormRD= 0.0002475444501 SCF= 33 Eeigen=-18476.3868971570955 (Hartree) NormRD= 0.0001206678350 SCF= 34 Eeigen=-18476.3855373554979 (Hartree) NormRD= 0.0000588208877 SCF= 35 Eeigen=-18476.3845679757724 (Hartree) NormRD= 0.0000286727447 SCF= 36 Eeigen=-18476.3838758569400 (Hartree) NormRD= 0.0000139764897 SCF= 37 Eeigen=-18476.3833842692693 (Hartree) NormRD= 0.0000068126157 SCF= 38 Eeigen=-18476.3830362925946 (Hartree) NormRD= 0.0000033205728 SCF= 39 Eeigen=-18476.3827907097912 (Hartree) NormRD= 0.0000016184249 SCF= 40 Eeigen=-18476.3826178741401 (Hartree) NormRD= 0.0000007887695 SCF= 41 Eeigen=-18476.3824965569256 (Hartree) NormRD= 0.0000003844110 SCF= 42 Eeigen=-18476.3824081457497 (Hartree) NormRD= 0.0000001873200 SCF= 43 Eeigen=-18476.3823510989678 (Hartree) NormRD= 0.0000000912787 SCF= 44 Eeigen=-18476.3823101798589 (Hartree) NormRD= 0.0000000444758 SCF= 45 Eeigen=-18476.3822816623288 (Hartree) NormRD= 0.0000000216696 SCF= 46 Eeigen=-18476.3822618850718 (Hartree) NormRD= 0.0000000105572 SCF= 47 Eeigen=-18476.3822482013711 (Hartree) NormRD= 0.0000000051430 SCF= 48 Eeigen=-18476.3822387547443 (Hartree) NormRD= 0.0000000025053 SCF= 49 Eeigen=-18476.3822322473170 (Hartree) NormRD= 0.0000000012203 SCF= 50 Eeigen=-18476.3822277749059 (Hartree) NormRD= 0.0000000005944 SCF= 51 Eeigen=-18476.3822247083299 (Hartree) NormRD= 0.0000000002895 SCF= 52 Eeigen=-18476.3822234613035 (Hartree) NormRD= 0.0000000001948 SCF= 53 Eeigen=-18476.3822231685590 (Hartree) NormRD= 0.0000000001751 SCF= 54 Eeigen=-18476.3822231149170 (Hartree) NormRD= 0.0000000001716 SCF= 55 Eeigen=-18476.3822231052291 (Hartree) NormRD= 0.0000000001710 SCF= 56 Eeigen=-18476.3822230999831 (Hartree) NormRD= 0.0000000001706 SCF= 57 Eeigen=-18476.3822230946644 (Hartree) NormRD= 0.0000000001703 SCF= 58 Eeigen=-18476.3822230894257 (Hartree) NormRD= 0.0000000001699 SCF= 59 Eeigen=-18476.3822230843070 (Hartree) NormRD= 0.0000000001696 SCF= 60 Eeigen=-18476.3822230791375 (Hartree) NormRD= 0.0000000001693 SCF= 61 Eeigen=-18476.3822230737132 (Hartree) NormRD= 0.0000000001689 SCF= 62 Eeigen=-18476.3822230684818 (Hartree) NormRD= 0.0000000001686 SCF= 63 Eeigen=-18476.3822230631049 (Hartree) NormRD= 0.0000000001682 SCF= 64 Eeigen=-18476.3822230579972 (Hartree) NormRD= 0.0000000001679 SCF= 65 Eeigen=-18476.3822230526384 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4389.5857478378730 n= 2 l= 0 -829.0719694064489 n= 2 l= 1 -697.9029467720886 n= 3 l= 0 -210.9703143094341 n= 3 l= 1 -174.3552819281016 n= 3 l= 2 -139.6789921924132 n= 4 l= 0 -54.2627174206191 n= 4 l= 1 -42.1460646337720 n= 4 l= 2 -29.0555326762942 n= 4 l= 3 -15.2542757890706 n= 5 l= 0 -12.0587070982992 n= 5 l= 1 -8.2058254969718 n= 5 l= 2 -3.8995028575305 n= 5 l= 3 -0.0572859353654 n= 6 l= 0 -1.7243653706827 n= 6 l= 1 -0.8146899566555 n= 7 l= 0 -0.1209367594120 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -18476.3822230526384 Ekin = 34240.4422975002744 EHart = 10998.0484609661653 Exc = -476.8009222986875 Eec = -74079.6622845740931 Etot = Ekin + EHart + Exc + Eec Etot = -29317.9724484063408 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.72313572597067 l mu 0 1 -0.12282046159353 l mu 0 2 0.24662897345857 l mu 0 3 0.81861310090665 l mu 0 4 1.59893081814236 l mu 1 0 -0.81310375955920 l mu 1 1 0.01808275783759 l mu 1 2 0.41940302703693 l mu 1 3 1.04361406670972 l mu 1 4 1.86783664302727 l mu 2 0 -0.03354609368781 l mu 2 1 0.24865954214274 l mu 2 2 0.73483441608331 l mu 2 3 1.41861570448129 l mu 2 4 2.28011736312869 l mu 3 0 -0.05385042941316 l mu 3 1 0.25566322409527 l mu 3 2 0.66855865018601 l mu 3 3 1.25855962102268 l mu 3 4 2.03432688700108 l mu 4 0 0.41460992761990 l mu 4 1 0.89268486535293 l mu 4 2 1.50538464828687 l mu 4 3 2.27120554571485 l mu 4 4 3.21213338358184 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5