*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 71 max.ocupied.N 6 total.electron 71.0000 valence.electron 25.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 5.00000 num.of.partition 2200 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10893.8632845078973 (Hartree) NormRD=144690.5881922928093 SCF= 2 Eeigen=-9797.8257866690183 (Hartree) NormRD=133960.4540535167034 SCF= 3 Eeigen=-9794.6099190533969 (Hartree) NormRD=130133.1660292224115 SCF= 4 Eeigen=-10027.6669398568174 (Hartree) NormRD=43614.1926330787319 SCF= 5 Eeigen=-9163.9137174469561 (Hartree) NormRD=13820.8006318015450 SCF= 6 Eeigen=-8956.9206974291374 (Hartree) NormRD=4670.1673531528713 SCF= 7 Eeigen=-8918.9863378195714 (Hartree) NormRD=1586.5429651044890 SCF= 8 Eeigen=-8914.3336581362310 (Hartree) NormRD=544.2888523744397 SCF= 9 Eeigen=-8910.0905072086189 (Hartree) NormRD=188.5543970238239 SCF= 10 Eeigen=-8909.0035773674226 (Hartree) NormRD= 65.7829085098649 SCF= 11 Eeigen=-8908.0565378738629 (Hartree) NormRD= 23.0726153815687 SCF= 12 Eeigen=-8907.8241695170072 (Hartree) NormRD= 8.1247657312595 SCF= 13 Eeigen=-8907.5615094469431 (Hartree) NormRD= 2.8692719484325 SCF= 14 Eeigen=-8907.4587354164432 (Hartree) NormRD= 1.0156847778847 SCF= 15 Eeigen=-8907.3452974816701 (Hartree) NormRD= 0.3601681656142 SCF= 16 Eeigen=-8907.2831142246887 (Hartree) NormRD= 0.1279023912307 SCF= 17 Eeigen=-8907.2291376046760 (Hartree) NormRD= 0.0454680811124 SCF= 18 Eeigen=-8907.1973932625824 (Hartree) NormRD= 0.0161775603648 SCF= 19 Eeigen=-8907.1734663096540 (Hartree) NormRD= 0.0057594602430 SCF= 20 Eeigen=-8907.1591747130042 (Hartree) NormRD= 0.0020515067348 SCF= 21 Eeigen=-8907.1493032761682 (Hartree) NormRD= 0.0007309841159 SCF= 22 Eeigen=-8907.1434089372142 (Hartree) NormRD= 0.0002605354830 SCF= 23 Eeigen=-8907.1395409257184 (Hartree) NormRD= 0.0000928745592 SCF= 24 Eeigen=-8907.1372889268696 (Hartree) NormRD= 0.0000331126329 SCF= 25 Eeigen=-8907.1358055606834 (Hartree) NormRD= 0.0000118061859 SCF= 26 Eeigen=-8907.1349516320497 (Hartree) NormRD= 0.0000042097700 SCF= 27 Eeigen=-8907.1344074784065 (Hartree) NormRD= 0.0000015010723 SCF= 28 Eeigen=-8907.1340928291156 (Hartree) NormRD= 0.0000005352463 SCF= 29 Eeigen=-8907.1338970341130 (Hartree) NormRD= 0.0000001908475 SCF= 30 Eeigen=-8907.1337830339999 (Hartree) NormRD= 0.0000000680476 SCF= 31 Eeigen=-8907.1337136425955 (Hartree) NormRD= 0.0000000242613 SCF= 32 Eeigen=-8907.1336739389590 (Hartree) NormRD= 0.0000000086497 SCF= 33 Eeigen=-8907.1336497759257 (Hartree) NormRD= 0.0000000030836 SCF= 34 Eeigen=-8907.1336358751287 (Hartree) NormRD= 0.0000000010993 SCF= 35 Eeigen=-8907.1336275380345 (Hartree) NormRD= 0.0000000003918 SCF= 36 Eeigen=-8907.1336227516003 (Hartree) NormRD= 0.0000000001397 SCF= 37 Eeigen=-8907.1336216403379 (Hartree) NormRD= 0.0000000000990 SCF= 38 Eeigen=-8907.1336215111460 (Hartree) NormRD= 0.0000000000947 SCF= 39 Eeigen=-8907.1336214986677 (Hartree) NormRD= 0.0000000000943 SCF= 40 Eeigen=-8907.1336214929397 (Hartree) NormRD= 0.0000000000941 SCF= 41 Eeigen=-8907.1336214872063 (Hartree) NormRD= 0.0000000000939 SCF= 42 Eeigen=-8907.1336214814328 (Hartree) NormRD= 0.0000000000937 SCF= 43 Eeigen=-8907.1336214756830 (Hartree) NormRD= 0.0000000000935 SCF= 44 Eeigen=-8907.1336214699986 (Hartree) NormRD= 0.0000000000934 SCF= 45 Eeigen=-8907.1336214642761 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2309.6334031191864 n= 2 l= 0 -393.5962596653878 n= 2 l= 1 -347.8479298939168 n= 3 l= 0 -89.1582286065902 n= 3 l= 1 -75.4452622453751 n= 3 l= 2 -58.1626621418439 n= 4 l= 0 -17.6813734843963 n= 4 l= 1 -13.1671444755406 n= 4 l= 2 -7.0500241078429 n= 4 l= 3 -0.3135330042794 n= 5 l= 0 -2.2083272962431 n= 5 l= 1 -1.1554558247019 n= 5 l= 2 -0.0520230180668 n= 6 l= 0 -0.1576674543087 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8907.1336214642761 Ekin = 15902.7798868486861 EHart = 5726.0165578632668 Exc = -292.1283725823342 Eec = -35874.2149573799470 Etot = Ekin + EHart + Exc + Eec Etot = -14537.5468852503291 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.20630973271678 l mu 0 1 -0.15932068723018 l mu 0 2 0.19753207398404 l mu 0 3 0.72953000699866 l mu 0 4 1.47004744127208 l mu 1 0 -1.15365534784631 l mu 1 1 -0.01487319014385 l mu 1 2 0.34286901046035 l mu 1 3 0.91298536543580 l mu 1 4 1.67939479642184 l mu 2 0 -0.05124339591498 l mu 2 1 0.21063022195386 l mu 2 2 0.65160930173726 l mu 2 3 1.28853229535468 l mu 2 4 2.11192659034800 l mu 3 0 -0.29994611848890 l mu 3 1 0.25589481902473 l mu 3 2 0.64974391530889 l mu 3 3 1.21776098384796 l mu 3 4 1.97626450588618 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5