*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 6000 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 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.80000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-564.2066443756935 (Hartree) NormRD= 0.0259051279421 SCF= 2 Eeigen=-563.5359087036587 (Hartree) NormRD= 0.0176593772317 SCF= 3 Eeigen=-563.5084213282925 (Hartree) NormRD= 0.0174081922926 SCF= 4 Eeigen=-561.5908396722897 (Hartree) NormRD= 0.0052974482440 SCF= 5 Eeigen=-560.0604192033911 (Hartree) NormRD= 0.0021749989324 SCF= 6 Eeigen=-559.0976363157730 (Hartree) NormRD= 0.0006831745367 SCF= 7 Eeigen=-559.0206961898544 (Hartree) NormRD= 0.0000730952887 SCF= 8 Eeigen=-558.7703085333401 (Hartree) NormRD= 0.0000369669393 SCF= 9 Eeigen=-558.9351284398603 (Hartree) NormRD= 0.0000320859760 SCF= 10 Eeigen=-558.7749564701885 (Hartree) NormRD= 0.0000267597473 SCF= 11 Eeigen=-558.9203164698661 (Hartree) NormRD= 0.0000225327519 SCF= 12 Eeigen=-558.7867774628506 (Hartree) NormRD= 0.0000189369242 SCF= 13 Eeigen=-558.9091664476781 (Hartree) NormRD= 0.0000159219553 SCF= 14 Eeigen=-558.7969272961268 (Hartree) NormRD= 0.0000133857460 SCF= 15 Eeigen=-558.8998295551716 (Hartree) NormRD= 0.0000112540461 SCF= 16 Eeigen=-558.8054662134000 (Hartree) NormRD= 0.0000094617025 SCF= 17 Eeigen=-558.8919819376732 (Hartree) NormRD= 0.0000079549178 SCF= 18 Eeigen=-558.8126464789117 (Hartree) NormRD= 0.0000066881360 SCF= 19 Eeigen=-558.8853867192653 (Hartree) NormRD= 0.0000056232484 SCF= 20 Eeigen=-558.8186830023114 (Hartree) NormRD= 0.0000047279724 SCF= 21 Eeigen=-558.8798437150541 (Hartree) NormRD= 0.0000039752759 SCF= 22 Eeigen=-558.8237592249648 (Hartree) NormRD= 0.0000033423899 SCF= 23 Eeigen=-558.8751838640027 (Hartree) NormRD= 0.0000028103453 SCF= 24 Eeigen=-558.8280264942085 (Hartree) NormRD= 0.0000023629681 SCF= 25 Eeigen=-558.8712656817958 (Hartree) NormRD= 0.0000019868079 SCF= 26 Eeigen=-558.8316149718971 (Hartree) NormRD= 0.0000016705584 SCF= 27 Eeigen=-558.8679725835378 (Hartree) NormRD= 0.0000014046923 SCF= 28 Eeigen=-558.8346316414539 (Hartree) NormRD= 0.0000011811677 SCF= 29 Eeigen=-558.8652046748663 (Hartree) NormRD= 0.0000009931607 SCF= 30 Eeigen=-558.8371756357104 (Hartree) NormRD= 0.0000009250029 SCF= 31 Eeigen=-558.8638753212369 (Hartree) NormRD= 0.0000007751530 SCF= 32 Eeigen=-558.8392565520162 (Hartree) NormRD= 0.0000006442184 SCF= 33 Eeigen=-558.8618488372528 (Hartree) NormRD= 0.0000005423901 SCF= 34 Eeigen=-558.8411399313518 (Hartree) NormRD= 0.0000004557390 SCF= 35 Eeigen=-558.8601265966070 (Hartree) NormRD= 0.0000003833958 SCF= 36 Eeigen=-558.8427149647774 (Hartree) NormRD= 0.0000003224665 SCF= 37 Eeigen=-558.8586836236668 (Hartree) NormRD= 0.0000002712256 SCF= 38 Eeigen=-558.8440398090248 (Hartree) NormRD= 0.0000002279016 SCF= 39 Eeigen=-558.8574661240820 (Hartree) NormRD= 0.0000001915156 SCF= 40 Eeigen=-558.8451655770489 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.2824297028320 n= 2 l= 0 -21.7524860064931 n= 2 l= 1 -18.3676936713557 n= 3 l= 0 -2.4386032754107 n= 3 l= 1 -1.5305289454129 n= 3 l= 2 -0.1163933568281 n= 4 l= 0 -0.0798059182408 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -558.8451655770489 Ekin = 939.0150261578959 EHart = 397.6891978409988 Exc = -42.9953086800831 Eec = -2236.3445727023868 Etot = Ekin + EHart + Exc + Eec Etot = -942.6356573835752 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.07857626213557 l mu 0 1 0.67169732888546 l mu 0 2 1.73690521919949 l mu 0 3 2.95777114700630 l mu 0 4 4.48842009461601 l mu 1 0 -1.52419408102247 l mu 1 1 0.09799111732469 l mu 1 2 0.89014755589404 l mu 1 3 2.13486134647502 l mu 1 4 3.78290726514185 l mu 2 0 -0.11136054323307 l mu 2 1 0.42516000693507 l mu 2 2 1.32312824131617 l mu 2 3 2.65980507174116 l mu 2 4 4.42902807252834 l mu 3 0 0.62180559356869 l mu 3 1 1.55149556122696 l mu 3 2 2.86363347733586 l mu 3 3 4.50931819635726 l mu 3 4 6.46246872557278 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5