*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.00000 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 3.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2862.4498562481167 (Hartree) NormRD=11174.5592209068927 SCF= 2 Eeigen=-2499.0332316498611 (Hartree) NormRD=10555.6084929163590 SCF= 3 Eeigen=-2496.7280054553285 (Hartree) NormRD=10160.1349280060786 SCF= 4 Eeigen=-2505.0881176040393 (Hartree) NormRD=2422.4835830843986 SCF= 5 Eeigen=-2209.3928668351068 (Hartree) NormRD=296.1938888234898 SCF= 6 Eeigen=-2172.4952032568676 (Hartree) NormRD= 24.1566597927244 SCF= 7 Eeigen=-2140.1827044745942 (Hartree) NormRD= 0.9699800992768 SCF= 8 Eeigen=-2155.6343033173353 (Hartree) NormRD= 0.1257369578894 SCF= 9 Eeigen=-2145.5044725825801 (Hartree) NormRD= 0.0249190584416 SCF= 10 Eeigen=-2152.0684104416109 (Hartree) NormRD= 0.0105552360525 SCF= 11 Eeigen=-2147.6373160700700 (Hartree) NormRD= 0.0043899039242 SCF= 12 Eeigen=-2150.6143598667832 (Hartree) NormRD= 0.0019853093163 SCF= 13 Eeigen=-2148.5920952855013 (Hartree) NormRD= 0.0009013517526 SCF= 14 Eeigen=-2149.9607073079269 (Hartree) NormRD= 0.0004134763395 SCF= 15 Eeigen=-2149.0309013331212 (Hartree) NormRD= 0.0001901381368 SCF= 16 Eeigen=-2149.6614862259134 (Hartree) NormRD= 0.0000877747601 SCF= 17 Eeigen=-2149.2326865499372 (Hartree) NormRD= 0.0000405826034 SCF= 18 Eeigen=-2149.5240722907433 (Hartree) NormRD= 0.0000187561841 SCF= 19 Eeigen=-2149.3259176210277 (Hartree) NormRD= 0.0000086692990 SCF= 20 Eeigen=-2149.4606019745820 (Hartree) NormRD= 0.0000040067585 SCF= 21 Eeigen=-2149.3690235545696 (Hartree) NormRD= 0.0000018518997 SCF= 22 Eeigen=-2149.4312753179552 (Hartree) NormRD= 0.0000008559556 SCF= 23 Eeigen=-2149.3889465591947 (Hartree) NormRD= 0.0000004372672 SCF= 24 Eeigen=-2149.4193236472620 (Hartree) NormRD= 0.0000002099813 SCF= 25 Eeigen=-2149.3984374316378 (Hartree) NormRD= 0.0000000945707 SCF= 26 Eeigen=-2149.4124435228923 (Hartree) NormRD= 0.0000000546474 SCF= 27 Eeigen=-2149.4020536127227 (Hartree) NormRD= 0.0000000257016 SCF= 28 Eeigen=-2149.4090275082103 (Hartree) NormRD= 0.0000000114889 SCF= 29 Eeigen=-2149.4040900105911 (Hartree) NormRD= 0.0000000053784 SCF= 30 Eeigen=-2149.4074584304221 (Hartree) NormRD= 0.0000000025040 SCF= 31 Eeigen=-2149.4051582125926 (Hartree) NormRD= 0.0000000011644 SCF= 32 Eeigen=-2149.4067229952952 (Hartree) NormRD= 0.0000000005429 SCF= 33 Eeigen=-2149.4056448119954 (Hartree) NormRD= 0.0000000002540 SCF= 34 Eeigen=-2149.4060424326258 (Hartree) NormRD= 0.0000000000019 SCF= 35 Eeigen=-2149.4060512624178 (Hartree) NormRD= 0.0000000000011 SCF= 36 Eeigen=-2149.4060513238765 (Hartree) NormRD= 0.0000000000011 SCF= 37 Eeigen=-2149.4060513852096 (Hartree) NormRD= 0.0000000000011 SCF= 38 Eeigen=-2149.4060514464090 (Hartree) NormRD= 0.0000000000011 SCF= 39 Eeigen=-2149.4060515074802 (Hartree) NormRD= 0.0000000000011 SCF= 40 Eeigen=-2149.4060515684237 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.7507528396773 n= 2 l= 0 -90.6200588889428 n= 2 l= 1 -80.9140986170871 n= 3 l= 0 -14.8070395849209 n= 3 l= 1 -11.6668029715439 n= 3 l= 2 -6.3969181590515 n= 4 l= 0 -1.9812680318120 n= 4 l= 1 -1.1812293475838 n= 4 l= 2 -0.1206123765245 n= 5 l= 0 -0.1523104584324 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2149.4060515684237 Ekin = 3698.3781328000555 EHart = 1482.6736045747602 Exc = -110.0929406143488 Eec = -8667.2083431614719 Etot = Ekin + EHart + Exc + Eec Etot = -3596.2495464010049 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.97926276072841 l mu 0 1 -0.15373796965298 l mu 0 2 0.20481332420766 l mu 0 3 0.74029285896201 l mu 0 4 1.48152993382148 l mu 1 0 -1.17796253024602 l mu 1 1 -0.02356733934107 l mu 1 2 0.33203251360217 l mu 1 3 0.90017987246703 l mu 1 4 1.66898881886037 l mu 2 0 -0.11900644872924 l mu 2 1 0.17871284190437 l mu 2 2 0.60385092221847 l mu 2 3 1.22148673948320 l mu 2 4 2.02168154291653 l mu 3 0 0.24743562872929 l mu 3 1 0.60174312229251 l mu 3 2 1.08116932371124 l mu 3 3 1.71103170730177 l mu 3 4 2.51036665769464 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5