*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 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 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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=-18258.2708084844307 (Hartree) NormRD=304522.1353313038126 SCF= 2 Eeigen=-15309.9930978756511 (Hartree) NormRD=317737.3542799467687 SCF= 3 Eeigen=-14732.8863687545563 (Hartree) NormRD=292567.7410354814492 SCF= 4 Eeigen=-14739.5181488624112 (Hartree) NormRD=284934.4445468783379 SCF= 5 Eeigen=-15117.6847861483238 (Hartree) NormRD=133825.1158007524500 SCF= 6 Eeigen=-14518.8785604605673 (Hartree) NormRD=60480.2708531331373 SCF= 7 Eeigen=-14040.3873371349655 (Hartree) NormRD=28867.6447757098431 SCF= 8 Eeigen=-13868.7179846192084 (Hartree) NormRD=13639.1473558325524 SCF= 9 Eeigen=-13781.9896583701338 (Hartree) NormRD=6451.1242984135379 SCF= 10 Eeigen=-13742.3886676131024 (Hartree) NormRD=3059.6899093950174 SCF= 11 Eeigen=-13727.0987064991896 (Hartree) NormRD=1455.2624989618139 SCF= 12 Eeigen=-13722.8788809025536 (Hartree) NormRD=694.1234104845825 SCF= 13 Eeigen=-13722.9339231923095 (Hartree) NormRD=331.9644656058663 SCF= 14 Eeigen=-13724.3066670462758 (Hartree) NormRD=159.2180369889575 SCF= 15 Eeigen=-13725.7404896273110 (Hartree) NormRD= 76.5400751999982 SCF= 16 Eeigen=-13726.8767425862206 (Hartree) NormRD= 36.8751507142707 SCF= 17 Eeigen=-13727.6673336466811 (Hartree) NormRD= 17.7987973033007 SCF= 18 Eeigen=-13728.1720556481450 (Hartree) NormRD= 8.6055196129180 SCF= 19 Eeigen=-13728.4731340109356 (Hartree) NormRD= 4.1665762693020 SCF= 20 Eeigen=-13728.6398424966010 (Hartree) NormRD= 2.0198279076611 SCF= 21 Eeigen=-13728.7239243062213 (Hartree) NormRD= 0.9803674956652 SCF= 22 Eeigen=-13728.7601533672223 (Hartree) NormRD= 0.4761679824769 SCF= 23 Eeigen=-13728.7702575160911 (Hartree) NormRD= 0.2314490757830 SCF= 24 Eeigen=-13728.7664768139039 (Hartree) NormRD= 0.1125694733858 SCF= 25 Eeigen=-13728.7570134019643 (Hartree) NormRD= 0.0547788481446 SCF= 26 Eeigen=-13728.7459189028323 (Hartree) NormRD= 0.0266689818541 SCF= 27 Eeigen=-13728.7358020928132 (Hartree) NormRD= 0.0129877756819 SCF= 28 Eeigen=-13728.7266605803434 (Hartree) NormRD= 0.0063268537334 SCF= 29 Eeigen=-13728.7189691913063 (Hartree) NormRD= 0.0030827671256 SCF= 30 Eeigen=-13728.7127627040045 (Hartree) NormRD= 0.0015023546154 SCF= 31 Eeigen=-13728.7078913216192 (Hartree) NormRD= 0.0007322595991 SCF= 32 Eeigen=-13728.7041431471771 (Hartree) NormRD= 0.0003569467122 SCF= 33 Eeigen=-13728.7013022997999 (Hartree) NormRD= 0.0001740101486 SCF= 34 Eeigen=-13728.6991744701936 (Hartree) NormRD= 0.0000848335962 SCF= 35 Eeigen=-13728.6975958636085 (Hartree) NormRD= 0.0000413594045 SCF= 36 Eeigen=-13728.6964339210226 (Hartree) NormRD= 0.0000201644452 SCF= 37 Eeigen=-13728.6955843114938 (Hartree) NormRD= 0.0000098309997 SCF= 38 Eeigen=-13728.6949665707289 (Hartree) NormRD= 0.0000047929553 SCF= 39 Eeigen=-13728.6945195940534 (Hartree) NormRD= 0.0000023366800 SCF= 40 Eeigen=-13728.6941975395166 (Hartree) NormRD= 0.0000011391525 SCF= 41 Eeigen=-13728.6939663520425 (Hartree) NormRD= 0.0000005553268 SCF= 42 Eeigen=-13728.6938009368296 (Hartree) NormRD= 0.0000002707853 SCF= 43 Eeigen=-13728.6936797252147 (Hartree) NormRD= 0.0000001319924 SCF= 44 Eeigen=-13728.6935947918282 (Hartree) NormRD= 0.0000000643361 SCF= 45 Eeigen=-13728.6935349061459 (Hartree) NormRD= 0.0000000313302 SCF= 46 Eeigen=-13728.6934958102884 (Hartree) NormRD= 0.0000000152702 SCF= 47 Eeigen=-13728.6934669054463 (Hartree) NormRD= 0.0000000074421 SCF= 48 Eeigen=-13728.6934461138844 (Hartree) NormRD= 0.0000000036267 SCF= 49 Eeigen=-13728.6934313453130 (Hartree) NormRD= 0.0000000017673 SCF= 50 Eeigen=-13728.6934209210522 (Hartree) NormRD= 0.0000000008612 SCF= 51 Eeigen=-13728.6934135888278 (Hartree) NormRD= 0.0000000004196 SCF= 52 Eeigen=-13728.6934091572675 (Hartree) NormRD= 0.0000000002297 SCF= 53 Eeigen=-13728.6934077770329 (Hartree) NormRD= 0.0000000001823 SCF= 54 Eeigen=-13728.6934074942146 (Hartree) NormRD= 0.0000000001733 SCF= 55 Eeigen=-13728.6934074440524 (Hartree) NormRD= 0.0000000001717 SCF= 56 Eeigen=-13728.6934074330566 (Hartree) NormRD= 0.0000000001714 SCF= 57 Eeigen=-13728.6934074220590 (Hartree) NormRD= 0.0000000001710 SCF= 58 Eeigen=-13728.6934074110031 (Hartree) NormRD= 0.0000000001707 SCF= 59 Eeigen=-13728.6934073999710 (Hartree) NormRD= 0.0000000001703 SCF= 60 Eeigen=-13728.6934073890661 (Hartree) NormRD= 0.0000000001700 SCF= 61 Eeigen=-13728.6934073781049 (Hartree) NormRD= 0.0000000001697 SCF= 62 Eeigen=-13728.6934073671855 (Hartree) NormRD= 0.0000000001693 SCF= 63 Eeigen=-13728.6934073562315 (Hartree) NormRD= 0.0000000001690 SCF= 64 Eeigen=-13728.6934073453158 (Hartree) NormRD= 0.0000000001686 SCF= 65 Eeigen=-13728.6934073343728 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3388.2919249562265 n= 2 l= 0 -612.4204478002948 n= 2 l= 1 -527.2458791882868 n= 3 l= 0 -148.6516832674191 n= 3 l= 1 -124.3258084983848 n= 3 l= 2 -98.5283122258874 n= 4 l= 0 -34.4790154227787 n= 4 l= 1 -26.4598038663512 n= 4 l= 2 -16.8846564919085 n= 4 l= 3 -6.3153426687947 n= 5 l= 0 -6.2256505196098 n= 5 l= 1 -3.9147566513847 n= 5 l= 2 -1.2269310226038 n= 6 l= 0 -0.6125950150516 n= 6 l= 1 -0.2098723445109 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13728.6934073343728 Ekin = 25114.2712737563197 EHart = 8509.9882232032251 Exc = -392.2507441463267 Eec = -55342.1118974738565 Etot = Ekin + EHart + Exc + Eec Etot = -22110.1031446606394 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.61105110064913 l mu 0 1 0.03874042071174 l mu 0 2 0.46545048894614 l mu 0 3 1.10878766086406 l mu 0 4 1.92966375792587 l mu 1 0 -3.90872717219314 l mu 1 1 -0.22533852329855 l mu 1 2 0.15755140384016 l mu 1 3 0.63305345218946 l mu 1 4 1.31926554447305 l mu 2 0 -1.22280790026006 l mu 2 1 0.10461625082997 l mu 2 2 0.43806067286805 l mu 2 3 0.99157389575421 l mu 2 4 1.74731464797221 l mu 3 0 0.26027170103848 l mu 3 1 0.56621462514306 l mu 3 2 0.98793553218430 l mu 3 3 1.59668109771816 l mu 3 4 2.39861053213386 l mu 4 0 0.44487152403463 l mu 4 1 0.93008139808700 l mu 4 2 1.55691654220391 l mu 4 3 2.33266324645106 l mu 4 4 3.26975985166122 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5