*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd10.0 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 2.485 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 10.00000 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=-6504.0130651060053 (Hartree) NormRD=61799.2994432176565 SCF= 2 Eeigen=-6475.4385494190947 (Hartree) NormRD=62231.6653376958493 SCF= 3 Eeigen=-6476.2280948330836 (Hartree) NormRD=62099.3561499289135 SCF= 4 Eeigen=-6698.4141862688957 (Hartree) NormRD=21277.4949155337163 SCF= 5 Eeigen=-6738.7463427864586 (Hartree) NormRD=6709.3629423146076 SCF= 6 Eeigen=-6320.2156915541636 (Hartree) NormRD=2423.0372264814973 SCF= 7 Eeigen=-6015.6215121700152 (Hartree) NormRD=752.2939977343910 SCF= 8 Eeigen=-6001.3612762946241 (Hartree) NormRD=263.0870783470446 SCF= 9 Eeigen=-5973.3399777061550 (Hartree) NormRD= 92.3142296015757 SCF= 10 Eeigen=-5961.5212562513343 (Hartree) NormRD= 32.5273360057748 SCF= 11 Eeigen=-5954.9782573392267 (Hartree) NormRD= 11.4468182470270 SCF= 12 Eeigen=-5951.8010747949174 (Hartree) NormRD= 4.0316070424938 SCF= 13 Eeigen=-5950.1022241142182 (Hartree) NormRD= 1.4211832350620 SCF= 14 Eeigen=-5949.2235629474217 (Hartree) NormRD= 0.5013935181124 SCF= 15 Eeigen=-5948.7591776244844 (Hartree) NormRD= 0.1770412997911 SCF= 16 Eeigen=-5948.5135902695538 (Hartree) NormRD= 0.0625570842218 SCF= 17 Eeigen=-5948.3833129589439 (Hartree) NormRD= 0.0221198515782 SCF= 18 Eeigen=-5948.3137003932143 (Hartree) NormRD= 0.0078266524661 SCF= 19 Eeigen=-5948.2765147931832 (Hartree) NormRD= 0.0027710074122 SCF= 20 Eeigen=-5948.2564830831379 (Hartree) NormRD= 0.0009816344803 SCF= 21 Eeigen=-5948.2456803415407 (Hartree) NormRD= 0.0003479314899 SCF= 22 Eeigen=-5948.2398309824985 (Hartree) NormRD= 0.0001233817739 SCF= 23 Eeigen=-5948.2366602322254 (Hartree) NormRD= 0.0000437726734 SCF= 24 Eeigen=-5948.2349406527492 (Hartree) NormRD= 0.0000155357330 SCF= 25 Eeigen=-5948.2340087984858 (Hartree) NormRD= 0.0000055159381 SCF= 26 Eeigen=-5948.2335051282771 (Hartree) NormRD= 0.0000019590658 SCF= 27 Eeigen=-5948.2332340965495 (Hartree) NormRD= 0.0000006959925 SCF= 28 Eeigen=-5948.2330892486461 (Hartree) NormRD= 0.0000002473267 SCF= 29 Eeigen=-5948.2330130809669 (Hartree) NormRD= 0.0000000879091 SCF= 30 Eeigen=-5948.2329725091395 (Hartree) NormRD= 0.0000000312522 SCF= 31 Eeigen=-5948.2329521916699 (Hartree) NormRD= 0.0000000111122 SCF= 32 Eeigen=-5948.2329419758480 (Hartree) NormRD= 0.0000000039517 SCF= 33 Eeigen=-5948.2329371485366 (Hartree) NormRD= 0.0000000014054 SCF= 34 Eeigen=-5948.2329350080172 (Hartree) NormRD= 0.0000000004999 SCF= 35 Eeigen=-5948.2329341920185 (Hartree) NormRD= 0.0000000001778 SCF= 36 Eeigen=-5948.2329340891247 (Hartree) NormRD= 0.0000000001133 SCF= 37 Eeigen=-5948.2329340822425 (Hartree) NormRD= 0.0000000001053 SCF= 38 Eeigen=-5948.2329340815913 (Hartree) NormRD= 0.0000000001045 SCF= 39 Eeigen=-5948.2329340814458 (Hartree) NormRD= 0.0000000001043 SCF= 40 Eeigen=-5948.2329340812821 (Hartree) NormRD= 0.0000000001041 SCF= 41 Eeigen=-5948.2329340811448 (Hartree) NormRD= 0.0000000001038 SCF= 42 Eeigen=-5948.2329340810065 (Hartree) NormRD= 0.0000000001036 SCF= 43 Eeigen=-5948.2329340808601 (Hartree) NormRD= 0.0000000001034 SCF= 44 Eeigen=-5948.2329340807200 (Hartree) NormRD= 0.0000000001032 SCF= 45 Eeigen=-5948.2329340805636 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1588.9476038962357 n= 2 l= 0 -257.2305359743884 n= 2 l= 1 -230.5439387006116 n= 3 l= 0 -55.7817426267853 n= 3 l= 1 -47.3997923045311 n= 3 l= 2 -35.3381550713242 n= 4 l= 0 -11.0621708302909 n= 4 l= 1 -8.3144825918370 n= 4 l= 2 -4.2945513718542 n= 4 l= 3 -0.0526777957223 n= 5 l= 0 -1.4787824558333 n= 5 l= 1 -0.8150392278690 n= 6 l= 0 -0.1269849748657 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5948.2329340805636 Ekin = 10247.5385013723026 EHart = 3736.9853767816785 Exc = -215.7193994182113 Eec = -23383.5320048965041 Etot = Ekin + EHart + Exc + Eec Etot = -9614.7275261607338 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.47678813251815 l mu 0 1 -0.12747822484086 l mu 0 2 0.10870651919359 l mu 0 3 0.44527614286527 l mu 0 4 0.91645429772427 l mu 1 0 -0.81289966998866 l mu 1 1 -0.03096219281542 l mu 1 2 0.19972446733537 l mu 1 3 0.56290295216508 l mu 1 4 1.05563658268625 l mu 2 0 -0.06999777781400 l mu 2 1 0.11414126059657 l mu 2 2 0.39349592422738 l mu 2 3 0.79911231079678 l mu 2 4 1.32375777199584 l mu 3 0 -0.04262348873963 l mu 3 1 0.15063469505648 l mu 3 2 0.39985785674934 l mu 3 3 0.75738155207511 l mu 3 4 1.22953967918780 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5