*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name U8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 92 max.ocupied.N 7 total.electron 92.0000 valence.electron 24.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.80000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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=-24358.1737014298233 (Hartree) NormRD=461784.3047989842016 SCF= 2 Eeigen=-19535.5367061805555 (Hartree) NormRD=468339.7084229291067 SCF= 3 Eeigen=-18285.7592618573181 (Hartree) NormRD=434334.3252941017854 SCF= 4 Eeigen=-18294.7066788278389 (Hartree) NormRD=421901.1058296822594 SCF= 5 Eeigen=-18745.8890419824638 (Hartree) NormRD=197437.8151042339159 SCF= 6 Eeigen=-17942.5123424289632 (Hartree) NormRD=91228.8085698336654 SCF= 7 Eeigen=-17635.9548936510255 (Hartree) NormRD=42736.0146425773710 SCF= 8 Eeigen=-17489.0126686320218 (Hartree) NormRD=20154.3940714436831 SCF= 9 Eeigen=-17412.3867221422370 (Hartree) NormRD=9535.5248970516604 SCF= 10 Eeigen=-17378.5449059139646 (Hartree) NormRD=4525.2663606738015 SCF= 11 Eeigen=-17367.8563893201645 (Hartree) NormRD=2153.8524249859856 SCF= 12 Eeigen=-17367.8966927554866 (Hartree) NormRD=1028.0765574022796 SCF= 13 Eeigen=-17371.6723159390058 (Hartree) NormRD=492.0638319420626 SCF= 14 Eeigen=-17375.7892620614512 (Hartree) NormRD=236.1176384270338 SCF= 15 Eeigen=-17379.0061957644029 (Hartree) NormRD=113.5689446776155 SCF= 16 Eeigen=-17381.1641755370729 (Hartree) NormRD= 54.7370483592878 SCF= 17 Eeigen=-17382.4928156910828 (Hartree) NormRD= 26.4286119891351 SCF= 18 Eeigen=-17383.2685789862880 (Hartree) NormRD= 12.7801357781359 SCF= 19 Eeigen=-17383.7035335190194 (Hartree) NormRD= 6.1887760574440 SCF= 20 Eeigen=-17383.9394827168398 (Hartree) NormRD= 3.0001050869132 SCF= 21 Eeigen=-17384.0612702810504 (Hartree) NormRD= 1.4557935052472 SCF= 22 Eeigen=-17384.1195177500194 (Hartree) NormRD= 0.7069969218207 SCF= 23 Eeigen=-17384.1436782437413 (Hartree) NormRD= 0.3435934463349 SCF= 24 Eeigen=-17384.1502647848210 (Hartree) NormRD= 0.1670841911841 SCF= 25 Eeigen=-17384.1482966958283 (Hartree) NormRD= 0.0812921672500 SCF= 26 Eeigen=-17384.1427589898049 (Hartree) NormRD= 0.0395684991667 SCF= 27 Eeigen=-17384.1362358857259 (Hartree) NormRD= 0.0192666918534 SCF= 28 Eeigen=-17384.1299795630111 (Hartree) NormRD= 0.0093841405681 SCF= 29 Eeigen=-17384.1245162029118 (Hartree) NormRD= 0.0045718108418 SCF= 30 Eeigen=-17384.1199945016087 (Hartree) NormRD= 0.0022277575288 SCF= 31 Eeigen=-17384.1163794262029 (Hartree) NormRD= 0.0010857142953 SCF= 32 Eeigen=-17384.1135648926502 (Hartree) NormRD= 0.0005291956759 SCF= 33 Eeigen=-17384.1114093551696 (Hartree) NormRD= 0.0002579625295 SCF= 34 Eeigen=-17384.1097821698677 (Hartree) NormRD= 0.0001257549837 SCF= 35 Eeigen=-17384.1085675872746 (Hartree) NormRD= 0.0000613073147 SCF= 36 Eeigen=-17384.1076693454270 (Hartree) NormRD= 0.0000298888743 SCF= 37 Eeigen=-17384.1070101602527 (Hartree) NormRD= 0.0000145716909 SCF= 38 Eeigen=-17384.1065295698791 (Hartree) NormRD= 0.0000071040749 SCF= 39 Eeigen=-17384.1061811619693 (Hartree) NormRD= 0.0000034633575 SCF= 40 Eeigen=-17384.1059298244909 (Hartree) NormRD= 0.0000016883990 SCF= 41 Eeigen=-17384.1057493034132 (Hartree) NormRD= 0.0000008230715 SCF= 42 Eeigen=-17384.1056201494976 (Hartree) NormRD= 0.0000004012192 SCF= 43 Eeigen=-17384.1055280714791 (Hartree) NormRD= 0.0000001955715 SCF= 44 Eeigen=-17384.1054626349505 (Hartree) NormRD= 0.0000000953250 SCF= 45 Eeigen=-17384.1054162683431 (Hartree) NormRD= 0.0000000464606 SCF= 46 Eeigen=-17384.1053835032726 (Hartree) NormRD= 0.0000000226432 SCF= 47 Eeigen=-17384.1053604077933 (Hartree) NormRD= 0.0000000110348 SCF= 48 Eeigen=-17384.1053441671720 (Hartree) NormRD= 0.0000000053774 SCF= 49 Eeigen=-17384.1053327717527 (Hartree) NormRD= 0.0000000026203 SCF= 50 Eeigen=-17384.1053247935197 (Hartree) NormRD= 0.0000000012767 SCF= 51 Eeigen=-17384.1053192188083 (Hartree) NormRD= 0.0000000006220 SCF= 52 Eeigen=-17384.1053153321482 (Hartree) NormRD= 0.0000000003031 SCF= 53 Eeigen=-17384.1053136489318 (Hartree) NormRD= 0.0000000001999 SCF= 54 Eeigen=-17384.1053132357520 (Hartree) NormRD= 0.0000000001778 SCF= 55 Eeigen=-17384.1053131578701 (Hartree) NormRD= 0.0000000001737 SCF= 56 Eeigen=-17384.1053131442568 (Hartree) NormRD= 0.0000000001730 SCF= 57 Eeigen=-17384.1053131374392 (Hartree) NormRD= 0.0000000001727 SCF= 58 Eeigen=-17384.1053131306653 (Hartree) NormRD= 0.0000000001723 SCF= 59 Eeigen=-17384.1053131236040 (Hartree) NormRD= 0.0000000001720 SCF= 60 Eeigen=-17384.1053131168519 (Hartree) NormRD= 0.0000000001716 SCF= 61 Eeigen=-17384.1053131100452 (Hartree) NormRD= 0.0000000001713 SCF= 62 Eeigen=-17384.1053131035842 (Hartree) NormRD= 0.0000000001710 SCF= 63 Eeigen=-17384.1053130968357 (Hartree) NormRD= 0.0000000001706 SCF= 64 Eeigen=-17384.1053130901055 (Hartree) NormRD= 0.0000000001703 SCF= 65 Eeigen=-17384.1053130833861 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4133.0330151351754 n= 2 l= 0 -775.1252378398653 n= 2 l= 1 -662.0574636950207 n= 3 l= 0 -196.0008823225055 n= 3 l= 1 -163.9829910036331 n= 3 l= 2 -131.2853302019274 n= 4 l= 0 -49.8053602581342 n= 4 l= 1 -39.1083310539548 n= 4 l= 2 -26.7883374908009 n= 4 l= 3 -13.6629240951209 n= 5 l= 0 -11.0142699911466 n= 5 l= 1 -7.6266417675454 n= 5 l= 2 -3.6421904383226 n= 5 l= 3 -0.1069992962610 n= 6 l= 0 -1.6692566811917 n= 6 l= 1 -0.8436828928541 n= 6 l= 2 -0.0717341971234 n= 7 l= 0 -0.1311777105940 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -17384.1053130833861 Ekin = 31711.9606424555859 EHart = 10427.8377318467901 Exc = -457.4871206853811 Eec = -69344.1651925974584 Etot = Ekin + EHart + Exc + Eec Etot = -27661.8539389804646 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.66852137448230 l mu 0 1 -0.13599933658454 l mu 0 2 0.24012840725178 l mu 0 3 0.81056375255928 l mu 0 4 1.57891440994171 l mu 1 0 -0.84200155369838 l mu 1 1 0.00762120516567 l mu 1 2 0.41216718957313 l mu 1 3 1.04053107993312 l mu 1 4 1.86912406506379 l mu 2 0 -3.63327623509132 l mu 2 1 -0.07267075459651 l mu 2 2 0.23029793039010 l mu 2 3 0.72078529613494 l mu 2 4 1.41729140685832 l mu 3 0 -0.10438640400884 l mu 3 1 0.24551753746517 l mu 3 2 0.65350048669597 l mu 3 3 1.24265561126678 l mu 3 4 2.01795183320965 l mu 4 0 0.40519886590851 l mu 4 1 0.86811735401641 l mu 4 2 1.45884329553662 l mu 4 3 2.19925992104680 l mu 4 4 3.11492184876564 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5