*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 9000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.06000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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=-66.2997528484446 (Hartree) NormRD= 0.0077615159016 SCF= 2 Eeigen=-66.3879785031995 (Hartree) NormRD= 0.0040445703564 SCF= 3 Eeigen=-66.3879931389907 (Hartree) NormRD= 0.0040271031908 SCF= 4 Eeigen=-66.3913243866246 (Hartree) NormRD= 0.0010088668159 SCF= 5 Eeigen=-66.3783374821667 (Hartree) NormRD= 0.0001092573064 SCF= 6 Eeigen=-66.3777459708038 (Hartree) NormRD= 0.0000071563836 SCF= 7 Eeigen=-66.3745620596088 (Hartree) NormRD= 0.0000003198836 SCF= 8 Eeigen=-66.3765096619934 (Hartree) NormRD= 0.0000000605442 SCF= 9 Eeigen=-66.3745530511936 (Hartree) NormRD= 0.0000000403814 SCF= 10 Eeigen=-66.3763528189508 (Hartree) NormRD= 0.0000000376606 SCF= 11 Eeigen=-66.3745986128114 (Hartree) NormRD= 0.0000000352773 SCF= 12 Eeigen=-66.3762961204271 (Hartree) NormRD= 0.0000000331155 SCF= 13 Eeigen=-66.3746514969900 (Hartree) NormRD= 0.0000000310701 SCF= 14 Eeigen=-66.3762445505052 (Hartree) NormRD= 0.0000000291547 SCF= 15 Eeigen=-66.3747013884074 (Hartree) NormRD= 0.0000000273566 SCF= 16 Eeigen=-66.3761962058199 (Hartree) NormRD= 0.0000000256696 SCF= 17 Eeigen=-66.3747482107624 (Hartree) NormRD= 0.0000000240866 SCF= 18 Eeigen=-66.3761508439737 (Hartree) NormRD= 0.0000000226012 SCF= 19 Eeigen=-66.3747921460023 (Hartree) NormRD= 0.0000000212074 SCF= 20 Eeigen=-66.3761082797691 (Hartree) NormRD= 0.0000000198995 SCF= 21 Eeigen=-66.3748333719471 (Hartree) NormRD= 0.0000000186723 SCF= 22 Eeigen=-66.3760683406227 (Hartree) NormRD= 0.0000000175208 SCF= 23 Eeigen=-66.3748720556529 (Hartree) NormRD= 0.0000000164403 SCF= 24 Eeigen=-66.3760308646310 (Hartree) NormRD= 0.0000000154265 SCF= 25 Eeigen=-66.3749083538816 (Hartree) NormRD= 0.0000000144751 SCF= 26 Eeigen=-66.3759956998761 (Hartree) NormRD= 0.0000000135824 SCF= 27 Eeigen=-66.3749424137304 (Hartree) NormRD= 0.0000000127448 SCF= 28 Eeigen=-66.3759627038117 (Hartree) NormRD= 0.0000000119589 SCF= 29 Eeigen=-66.3749743732246 (Hartree) NormRD= 0.0000000112214 SCF= 30 Eeigen=-66.3759317426842 (Hartree) NormRD= 0.0000000105293 SCF= 31 Eeigen=-66.3750043618805 (Hartree) NormRD= 0.0000000098800 SCF= 32 Eeigen=-66.3759026909900 (Hartree) NormRD= 0.0000000092707 SCF= 33 Eeigen=-66.3750325012277 (Hartree) NormRD= 0.0000000086990 SCF= 34 Eeigen=-66.3758754309654 (Hartree) NormRD= 0.0000000081625 SCF= 35 Eeigen=-66.3750589053054 (Hartree) NormRD= 0.0000000076592 SCF= 36 Eeigen=-66.3758498521100 (Hartree) NormRD= 0.0000000071868 SCF= 37 Eeigen=-66.3750836811164 (Hartree) NormRD= 0.0000000067436 SCF= 38 Eeigen=-66.3758258507419 (Hartree) NormRD= 0.0000000063624 SCF= 39 Eeigen=-66.3751050295618 (Hartree) NormRD= 0.0000000060045 SCF= 40 Eeigen=-66.3758053131548 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3659434829368 n= 2 l= 0 -1.3290678280305 n= 2 l= 1 -0.4976304485367 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.3758053131548 Ekin = 128.0611300345882 EHart = 65.8259808406124 Exc = -11.7244961426506 Eec = -310.6192813503934 Etot = Ekin + EHart + Exc + Eec Etot = -128.4566666178434 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.32763739724792 l mu 0 1 0.03552077822164 l mu 0 2 0.33663118167399 l mu 0 3 0.84062665405144 l mu 0 4 1.52886058626214 l mu 1 0 -0.49444738664674 l mu 1 1 0.12580254531208 l mu 1 2 0.46114350458250 l mu 1 3 0.99978731537954 l mu 1 4 1.72990617356256 l mu 2 0 0.22750078892685 l mu 2 1 0.57468008683332 l mu 2 2 1.07870652856196 l mu 2 3 1.73931994776504 l mu 2 4 2.56025214094057 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5