*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.140 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.02000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-1051.8188089263888 (Hartree) NormRD= 11.0894888096316 SCF= 2 Eeigen=-1045.9966025514500 (Hartree) NormRD= 12.6245565724614 SCF= 3 Eeigen=-1045.9754699429757 (Hartree) NormRD= 12.5978887455313 SCF= 4 Eeigen=-1036.2056315544014 (Hartree) NormRD= 3.2959876734480 SCF= 5 Eeigen=-1040.9533059515782 (Hartree) NormRD= 0.4970979107791 SCF= 6 Eeigen=-1031.9411645644454 (Hartree) NormRD= 0.2549558447706 SCF= 7 Eeigen=-1045.4116382618722 (Hartree) NormRD= 0.5022609317384 SCF= 8 Eeigen=-1038.8387948865218 (Hartree) NormRD= 0.0276241063720 SCF= 9 Eeigen=-1037.1193379406227 (Hartree) NormRD= 0.0011279701296 SCF= 10 Eeigen=-1036.8656864371644 (Hartree) NormRD= 0.0004906368386 SCF= 11 Eeigen=-1036.8140377495122 (Hartree) NormRD= 0.0001414411698 SCF= 12 Eeigen=-1036.8319535953860 (Hartree) NormRD= 0.0000173333841 SCF= 13 Eeigen=-1036.7898913337872 (Hartree) NormRD= 0.0000061396027 SCF= 14 Eeigen=-1036.8511566782797 (Hartree) NormRD= 0.0000111350594 SCF= 15 Eeigen=-1036.8184834675869 (Hartree) NormRD= 0.0000002026425 SCF= 16 Eeigen=-1036.8147948448518 (Hartree) NormRD= 0.0000000361847 SCF= 17 Eeigen=-1036.8154672301496 (Hartree) NormRD= 0.0000000205525 SCF= 18 Eeigen=-1036.8135016059059 (Hartree) NormRD= 0.0000000094706 SCF= 19 Eeigen=-1036.8159713450234 (Hartree) NormRD= 0.0000000154907 SCF= 20 Eeigen=-1036.8146541695510 (Hartree) NormRD= 0.0000000001291 SCF= 21 Eeigen=-1036.8145871228803 (Hartree) NormRD= 0.0000000000523 SCF= 22 Eeigen=-1036.8145864911924 (Hartree) NormRD= 0.0000000001724 SCF= 23 Eeigen=-1036.8145858139412 (Hartree) NormRD= 0.0000000001708 SCF= 24 Eeigen=-1036.8145854418253 (Hartree) NormRD= 0.0000000001699 SCF= 25 Eeigen=-1036.8145850710794 (Hartree) NormRD= 0.0000000001690 SCF= 26 Eeigen=-1036.8145847017188 (Hartree) NormRD= 0.0000000001682 SCF= 27 Eeigen=-1036.8145843337195 (Hartree) NormRD= 0.0000000001673 SCF= 28 Eeigen=-1036.8145839670883 (Hartree) NormRD= 0.0000000001664 SCF= 29 Eeigen=-1036.8145836018089 (Hartree) NormRD= 0.0000000001656 SCF= 30 Eeigen=-1036.8145832378800 (Hartree) NormRD= 0.0000000001647 SCF= 31 Eeigen=-1036.8145828753115 (Hartree) NormRD= 0.0000000001639 SCF= 32 Eeigen=-1036.8145825140743 (Hartree) NormRD= 0.0000000001630 SCF= 33 Eeigen=-1036.8145821541807 (Hartree) NormRD= 0.0000000001622 SCF= 34 Eeigen=-1036.8145817956192 (Hartree) NormRD= 0.0000000001614 SCF= 35 Eeigen=-1036.8145814383886 (Hartree) NormRD= 0.0000000001605 SCF= 36 Eeigen=-1036.8145810824806 (Hartree) NormRD= 0.0000000001597 SCF= 37 Eeigen=-1036.8145807278920 (Hartree) NormRD= 0.0000000001589 SCF= 38 Eeigen=-1036.8145803746154 (Hartree) NormRD= 0.0000000001581 SCF= 39 Eeigen=-1036.8145800226507 (Hartree) NormRD= 0.0000000001573 SCF= 40 Eeigen=-1036.8145796719903 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3671129142940 n= 2 l= 0 -42.4900866111630 n= 2 l= 1 -36.8853236178798 n= 3 l= 0 -4.7100936563860 n= 3 l= 1 -3.0569810468292 n= 3 l= 2 -0.3599806346046 n= 4 l= 0 -0.2131794870019 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1036.8145796719903 Ekin = 1821.2725569257673 EHart = 780.0266457784855 Exc = -68.8598539749216 Eec = -4326.9485911691554 Etot = Ekin + EHart + Exc + Eec Etot = -1794.5092424398242 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21246230852672 l mu 0 1 0.28251990091443 l mu 0 2 1.01569113521419 l mu 0 3 2.01948967220193 l mu 0 4 3.21864002952475 l mu 1 0 -3.05055659423115 l mu 1 1 -0.00250541057709 l mu 1 2 0.45724239800022 l mu 1 3 1.23124200099564 l mu 1 4 2.30610476674289 l mu 2 0 -0.34998337669124 l mu 2 1 0.26045265178234 l mu 2 2 0.83162249065998 l mu 2 3 1.70615774568479 l mu 2 4 2.88372945921873 l mu 3 0 0.46762734964296 l mu 3 1 1.10670242241354 l mu 3 2 1.97190147428463 l mu 3 3 3.06271453104584 l mu 3 4 4.38418865990435 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5