*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 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 1.50000 local.origin.ratio 4.00000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6504.0574593823621 (Hartree) NormRD=61798.9146059358027 SCF= 2 Eeigen=-6475.5009568160112 (Hartree) NormRD=62231.2757685787074 SCF= 3 Eeigen=-6476.2904811147619 (Hartree) NormRD=62098.9750926280831 SCF= 4 Eeigen=-6698.4769226204144 (Hartree) NormRD=21277.8940808697189 SCF= 5 Eeigen=-6738.8736094758169 (Hartree) NormRD=6709.2759470030824 SCF= 6 Eeigen=-6320.4781997686341 (Hartree) NormRD=2422.4124911617587 SCF= 7 Eeigen=-6015.9527149976702 (Hartree) NormRD=752.3791958596586 SCF= 8 Eeigen=-6001.4268777226998 (Hartree) NormRD=263.1239960728640 SCF= 9 Eeigen=-5973.3493265552779 (Hartree) NormRD= 92.3670492196893 SCF= 10 Eeigen=-5961.5350474189681 (Hartree) NormRD= 32.5217555546599 SCF= 11 Eeigen=-5955.0932497211770 (Hartree) NormRD= 11.4434225488465 SCF= 12 Eeigen=-5951.9571752049833 (Hartree) NormRD= 4.0302201038520 SCF= 13 Eeigen=-5950.3072812738210 (Hartree) NormRD= 1.4206311500530 SCF= 14 Eeigen=-5949.4627707081254 (Hartree) NormRD= 0.5011810731005 SCF= 15 Eeigen=-5949.0225091413113 (Hartree) NormRD= 0.1769603454298 SCF= 16 Eeigen=-5948.7926499557707 (Hartree) NormRD= 0.0625276109169 SCF= 17 Eeigen=-5948.6726548030656 (Hartree) NormRD= 0.0221093125960 SCF= 18 Eeigen=-5948.6095707142340 (Hartree) NormRD= 0.0078229037226 SCF= 19 Eeigen=-5948.5763306028211 (Hartree) NormRD= 0.0027696891779 SCF= 20 Eeigen=-5948.5587403987474 (Hartree) NormRD= 0.0009811740253 SCF= 21 Eeigen=-5948.5494114309249 (Hartree) NormRD= 0.0003477716885 SCF= 22 Eeigen=-5948.5444574244175 (Hartree) NormRD= 0.0001233267015 SCF= 23 Eeigen=-5948.5418235832603 (Hartree) NormRD= 0.0000437538337 SCF= 24 Eeigen=-5948.5404276702757 (Hartree) NormRD= 0.0000155293347 SCF= 25 Eeigen=-5948.5396897236287 (Hartree) NormRD= 0.0000055137832 SCF= 26 Eeigen=-5948.5393024017358 (Hartree) NormRD= 0.0000019583468 SCF= 27 Eeigen=-5948.5391010975181 (Hartree) NormRD= 0.0000006957553 SCF= 28 Eeigen=-5948.5389980648752 (Hartree) NormRD= 0.0000002472518 SCF= 29 Eeigen=-5948.5389452562158 (Hartree) NormRD= 0.0000000878837 SCF= 30 Eeigen=-5948.5389213655981 (Hartree) NormRD= 0.0000000312443 SCF= 31 Eeigen=-5948.5389098879778 (Hartree) NormRD= 0.0000000111098 SCF= 32 Eeigen=-5948.5389053085337 (Hartree) NormRD= 0.0000000039510 SCF= 33 Eeigen=-5948.5389037827890 (Hartree) NormRD= 0.0000000014052 SCF= 34 Eeigen=-5948.5389036540791 (Hartree) NormRD= 0.0000000004999 SCF= 35 Eeigen=-5948.5389040438040 (Hartree) NormRD= 0.0000000001778 SCF= 36 Eeigen=-5948.5389043054511 (Hartree) NormRD= 0.0000000001133 SCF= 37 Eeigen=-5948.5389043505202 (Hartree) NormRD= 0.0000000001053 SCF= 38 Eeigen=-5948.5389043555970 (Hartree) NormRD= 0.0000000001045 SCF= 39 Eeigen=-5948.5389043568312 (Hartree) NormRD= 0.0000000001043 SCF= 40 Eeigen=-5948.5389043581008 (Hartree) NormRD= 0.0000000001041 SCF= 41 Eeigen=-5948.5389043593386 (Hartree) NormRD= 0.0000000001038 SCF= 42 Eeigen=-5948.5389043605956 (Hartree) NormRD= 0.0000000001036 SCF= 43 Eeigen=-5948.5389043618488 (Hartree) NormRD= 0.0000000001034 SCF= 44 Eeigen=-5948.5389043631103 (Hartree) NormRD= 0.0000000001032 SCF= 45 Eeigen=-5948.5389043643645 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1588.9598744171253 n= 2 l= 0 -257.2369618847147 n= 2 l= 1 -230.5499097537260 n= 3 l= 0 -55.7865653887219 n= 3 l= 1 -47.4052043226417 n= 3 l= 2 -35.3426196971465 n= 4 l= 0 -11.0666986112077 n= 4 l= 1 -8.3192948277012 n= 4 l= 2 -4.2992162186172 n= 4 l= 3 -0.0570526414044 n= 5 l= 0 -1.4833215500753 n= 5 l= 1 -0.8195560183153 n= 6 l= 0 -0.1308507015572 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5948.5389043643645 Ekin = 10247.4832925195278 EHart = 3736.7512686855944 Exc = -215.7159978112759 Eec = -23383.3189208586591 Etot = Ekin + EHart + Exc + Eec Etot = -9614.8003574648119 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48131185705587 l mu 0 1 -0.13133454884984 l mu 0 2 0.07169402427022 l mu 0 3 0.33807841215296 l mu 0 4 0.71639506739200 l mu 1 0 -0.81739863780276 l mu 1 1 -0.03886251384844 l mu 1 2 0.14695401141700 l mu 1 3 0.43675757125567 l mu 1 4 0.83412135244749 l mu 2 0 -0.07403346537387 l mu 2 1 0.08631128610523 l mu 2 2 0.30973841634503 l mu 2 3 0.63778236313685 l mu 2 4 1.06441854365192 l mu 3 0 -0.04695562582486 l mu 3 1 0.12400485737872 l mu 3 2 0.32703736543351 l mu 3 3 0.61956935678787 l mu 3 4 1.00375615591362 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5