*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7654.8022715394291 (Hartree) NormRD=83417.1466777520254 SCF= 2 Eeigen=-7470.4754944947372 (Hartree) NormRD=84462.3090450407908 SCF= 3 Eeigen=-7472.0598288256579 (Hartree) NormRD=84283.8330155186413 SCF= 4 Eeigen=-7808.2923677628487 (Hartree) NormRD=20659.7859129985409 SCF= 5 Eeigen=-7592.1873871477501 (Hartree) NormRD=4645.9724832744078 SCF= 6 Eeigen=-6702.2013830999804 (Hartree) NormRD=1781.1049926975393 SCF= 7 Eeigen=-7000.3841090932356 (Hartree) NormRD=226.4147983975635 SCF= 8 Eeigen=-6871.4547671392438 (Hartree) NormRD= 54.4183839690304 SCF= 9 Eeigen=-6896.4305590605172 (Hartree) NormRD= 13.1851949607584 SCF= 10 Eeigen=-6870.9166669914857 (Hartree) NormRD= 3.1753308642953 SCF= 11 Eeigen=-6879.0652638466481 (Hartree) NormRD= 0.7795071353071 SCF= 12 Eeigen=-6874.1650455660510 (Hartree) NormRD= 0.1874606633143 SCF= 13 Eeigen=-6875.7556717060270 (Hartree) NormRD= 0.0462847636061 SCF= 14 Eeigen=-6874.7285898032515 (Hartree) NormRD= 0.0111232455753 SCF= 15 Eeigen=-6875.0348741613125 (Hartree) NormRD= 0.0027497429650 SCF= 16 Eeigen=-6874.8171011717568 (Hartree) NormRD= 0.0006614193814 SCF= 17 Eeigen=-6874.8752075201546 (Hartree) NormRD= 0.0001634673114 SCF= 18 Eeigen=-6874.8285478628104 (Hartree) NormRD= 0.0000393697023 SCF= 19 Eeigen=-6874.8394179102215 (Hartree) NormRD= 0.0000097213868 SCF= 20 Eeigen=-6874.8293847942177 (Hartree) NormRD= 0.0000023444423 SCF= 21 Eeigen=-6874.8313473033641 (Hartree) NormRD= 0.0000005782025 SCF= 22 Eeigen=-6874.8291787729158 (Hartree) NormRD= 0.0000001396302 SCF= 23 Eeigen=-6874.8295384145367 (Hartree) NormRD= 0.0000000344004 SCF= 24 Eeigen=-6874.8290592154735 (Hartree) NormRD= 0.0000000083127 SCF= 25 Eeigen=-6874.8291028024523 (Hartree) NormRD= 0.0000000020433 SCF= 26 Eeigen=-6874.8290197704391 (Hartree) NormRD= 0.0000000004954 SCF= 27 Eeigen=-6874.8290031819188 (Hartree) NormRD= 0.0000000001210 SCF= 28 Eeigen=-6874.8289969840916 (Hartree) NormRD= 0.0000000000679 SCF= 29 Eeigen=-6874.8289964780815 (Hartree) NormRD= 0.0000000000639 SCF= 30 Eeigen=-6874.8289964344758 (Hartree) NormRD= 0.0000000000636 SCF= 31 Eeigen=-6874.8289964430360 (Hartree) NormRD= 0.0000000000635 SCF= 32 Eeigen=-6874.8289964222886 (Hartree) NormRD= 0.0000000000633 SCF= 33 Eeigen=-6874.8289964028936 (Hartree) NormRD= 0.0000000000632 SCF= 34 Eeigen=-6874.8289963950374 (Hartree) NormRD= 0.0000000000631 SCF= 35 Eeigen=-6874.8289963636544 (Hartree) NormRD= 0.0000000000630 SCF= 36 Eeigen=-6874.8289963525585 (Hartree) NormRD= 0.0000000000628 SCF= 37 Eeigen=-6874.8289963280240 (Hartree) NormRD= 0.0000000000627 SCF= 38 Eeigen=-6874.8289963097886 (Hartree) NormRD= 0.0000000000626 SCF= 39 Eeigen=-6874.8289963068073 (Hartree) NormRD= 0.0000000000625 SCF= 40 Eeigen=-6874.8289963016477 (Hartree) NormRD= 0.0000000000623 SCF= 41 Eeigen=-6874.8289962788913 (Hartree) NormRD= 0.0000000000622 SCF= 42 Eeigen=-6874.8289962502367 (Hartree) NormRD= 0.0000000000621 SCF= 43 Eeigen=-6874.8289962433701 (Hartree) NormRD= 0.0000000000620 SCF= 44 Eeigen=-6874.8289962382241 (Hartree) NormRD= 0.0000000000618 SCF= 45 Eeigen=-6874.8289962223671 (Hartree) NormRD= 0.0000000000617 SCF= 46 Eeigen=-6874.8289962154959 (Hartree) NormRD= 0.0000000000616 SCF= 47 Eeigen=-6874.8289961867595 (Hartree) NormRD= 0.0000000000615 SCF= 48 Eeigen=-6874.8289961683640 (Hartree) NormRD= 0.0000000000613 SCF= 49 Eeigen=-6874.8289961630599 (Hartree) NormRD= 0.0000000000612 SCF= 50 Eeigen=-6874.8289961295559 (Hartree) NormRD= 0.0000000000611 SCF= 51 Eeigen=-6874.8289961273849 (Hartree) NormRD= 0.0000000000610 SCF= 52 Eeigen=-6874.8289961059936 (Hartree) NormRD= 0.0000000000608 SCF= 53 Eeigen=-6874.8289960789289 (Hartree) NormRD= 0.0000000000607 SCF= 54 Eeigen=-6874.8289960419161 (Hartree) NormRD= 0.0000000000606 SCF= 55 Eeigen=-6874.8289960347356 (Hartree) NormRD= 0.0000000000605 SCF= 56 Eeigen=-6874.8289960354887 (Hartree) NormRD= 0.0000000000603 SCF= 57 Eeigen=-6874.8289959873428 (Hartree) NormRD= 0.0000000000602 SCF= 58 Eeigen=-6874.8289959888070 (Hartree) NormRD= 0.0000000000601 SCF= 59 Eeigen=-6874.8289959677077 (Hartree) NormRD= 0.0000000000600 SCF= 60 Eeigen=-6874.8289959646754 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1812.2070807129494 n= 2 l= 0 -297.9437691954495 n= 2 l= 1 -265.1729042651211 n= 3 l= 0 -67.2019040316187 n= 3 l= 1 -57.1837074104680 n= 3 l= 2 -43.5939451393096 n= 4 l= 0 -13.3213476409658 n= 4 l= 1 -10.0008909204897 n= 4 l= 2 -5.2753377789394 n= 4 l= 3 -0.2386348320047 n= 5 l= 0 -1.7132912662756 n= 5 l= 1 -0.9083914112410 n= 5 l= 2 -0.0058466719314 n= 6 l= 0 -0.0448632738920 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6874.8289959646754 Ekin = 11974.3519306262988 EHart = 4372.9187536355248 Exc = -183.9843430951668 Eec = -27361.9640033409996 Etot = Ekin + EHart + Exc + Eec Etot = -11198.6776621743411 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.71070877531071 l mu 0 1 -0.04573078690560 l mu 0 2 0.66642984705606 l mu 0 3 1.77760971789056 l mu 0 4 3.24989429076098 l mu 1 0 -0.90405129587962 l mu 1 1 0.13248800412273 l mu 1 2 0.90443230490616 l mu 1 3 2.05022134248280 l mu 1 4 3.49004972660722 l mu 2 0 -0.00402827644896 l mu 2 1 0.49787269279054 l mu 2 2 1.37550019374507 l mu 2 3 2.58523331080928 l mu 2 4 4.06948812177479 l mu 3 0 -0.22594150612171 l mu 3 1 0.46296035512207 l mu 3 2 1.15423062341795 l mu 3 3 2.15229977422760 l mu 3 4 3.49089974787360 l mu 4 0 0.76474704898361 l mu 4 1 1.62332458391971 l mu 4 2 2.73755274097151 l mu 4 3 4.15797157265120 l mu 4 4 5.91281619089554 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5