*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr7.0 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 2.197 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 7.00000 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=-2862.4390216161614 (Hartree) NormRD=11174.2909320112794 SCF= 2 Eeigen=-2499.0037505926293 (Hartree) NormRD=10555.7252086786302 SCF= 3 Eeigen=-2496.6978179547436 (Hartree) NormRD=10160.0074111980739 SCF= 4 Eeigen=-2505.0412294350012 (Hartree) NormRD=2422.7883360670003 SCF= 5 Eeigen=-2209.3057445735694 (Hartree) NormRD=296.0669471404964 SCF= 6 Eeigen=-2172.4007983509073 (Hartree) NormRD= 24.1736526270732 SCF= 7 Eeigen=-2139.5192707827550 (Hartree) NormRD= 0.9720483983171 SCF= 8 Eeigen=-2154.4902961719281 (Hartree) NormRD= 0.1239074501874 SCF= 9 Eeigen=-2144.8235943819777 (Hartree) NormRD= 0.0231185501897 SCF= 10 Eeigen=-2150.7937081575033 (Hartree) NormRD= 0.0090783769559 SCF= 11 Eeigen=-2146.9497524304825 (Hartree) NormRD= 0.0034364327607 SCF= 12 Eeigen=-2149.4081755000539 (Hartree) NormRD= 0.0014119160341 SCF= 13 Eeigen=-2147.8222125861907 (Hartree) NormRD= 0.0005788363348 SCF= 14 Eeigen=-2148.8422095337255 (Hartree) NormRD= 0.0002395769191 SCF= 15 Eeigen=-2148.1844348001569 (Hartree) NormRD= 0.0000994387495 SCF= 16 Eeigen=-2148.6084046382766 (Hartree) NormRD= 0.0000413296489 SCF= 17 Eeigen=-2148.3348612897644 (Hartree) NormRD= 0.0000171513458 SCF= 18 Eeigen=-2148.5111688127440 (Hartree) NormRD= 0.0000071598059 SCF= 19 Eeigen=-2148.3972910775951 (Hartree) NormRD= 0.0000029898113 SCF= 20 Eeigen=-2148.4708161120034 (Hartree) NormRD= 0.0000012468928 SCF= 21 Eeigen=-2148.4233368007294 (Hartree) NormRD= 0.0000005199657 SCF= 22 Eeigen=-2148.4539963046113 (Hartree) NormRD= 0.0000001919282 SCF= 23 Eeigen=-2148.4353756807145 (Hartree) NormRD= 0.0000000771346 SCF= 24 Eeigen=-2148.4474143735583 (Hartree) NormRD= 0.0000000392437 SCF= 25 Eeigen=-2148.4389245551461 (Hartree) NormRD= 0.0000000174711 SCF= 26 Eeigen=-2148.4443967120633 (Hartree) NormRD= 0.0000000073482 SCF= 27 Eeigen=-2148.4406953484749 (Hartree) NormRD= 0.0000000031443 SCF= 28 Eeigen=-2148.4431008243182 (Hartree) NormRD= 0.0000000013264 SCF= 29 Eeigen=-2148.4415483629259 (Hartree) NormRD= 0.0000000003744 SCF= 30 Eeigen=-2148.4422542189541 (Hartree) NormRD= 0.0000000000865 SCF= 31 Eeigen=-2148.4420733834090 (Hartree) NormRD= 0.0000000000122 SCF= 32 Eeigen=-2148.4420674245343 (Hartree) NormRD= 0.0000000000110 SCF= 33 Eeigen=-2148.4420672067786 (Hartree) NormRD= 0.0000000000109 SCF= 34 Eeigen=-2148.4420669895499 (Hartree) NormRD= 0.0000000000109 SCF= 35 Eeigen=-2148.4420667727704 (Hartree) NormRD= 0.0000000000108 SCF= 36 Eeigen=-2148.4420665564530 (Hartree) NormRD= 0.0000000000108 SCF= 37 Eeigen=-2148.4420663405631 (Hartree) NormRD= 0.0000000000108 SCF= 38 Eeigen=-2148.4420661251388 (Hartree) NormRD= 0.0000000000107 SCF= 39 Eeigen=-2148.4420659101484 (Hartree) NormRD= 0.0000000000107 SCF= 40 Eeigen=-2148.4420656956072 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.7218004971774 n= 2 l= 0 -90.5946524828503 n= 2 l= 1 -80.8888707575131 n= 3 l= 0 -14.7826247133780 n= 3 l= 1 -11.6421529422983 n= 3 l= 2 -6.3727058157721 n= 4 l= 0 -1.9582679582032 n= 4 l= 1 -1.1586917946993 n= 4 l= 2 -0.1006257818662 n= 5 l= 0 -0.1303858519356 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2148.4420656956072 Ekin = 3698.5223908794210 EHart = 1483.5913371851188 Exc = -110.1197428923059 Eec = -8668.1890685791877 Etot = Ekin + EHart + Exc + Eec Etot = -3596.1950834069539 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.95628269809828 l mu 0 1 -0.13191687762040 l mu 0 2 0.34157097268495 l mu 0 3 1.07984350449917 l mu 0 4 2.08163863826725 l mu 1 0 -1.15546620419180 l mu 1 1 0.01207104576667 l mu 1 2 0.50447223278049 l mu 1 3 1.28175969570586 l mu 1 4 2.31805964021478 l mu 2 0 -0.09899064325321 l mu 2 1 0.26615586414875 l mu 2 2 0.84490234416347 l mu 2 3 1.67383905079012 l mu 2 4 2.74005389254765 l mu 3 0 0.32526521679658 l mu 3 1 0.77929197902429 l mu 3 2 1.39909449934745 l mu 3 3 2.23081641722399 l mu 3 4 3.29186622384234 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5