*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr5.5 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 2.015 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 5.50000 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=-2862.4202726249696 (Hartree) NormRD=11172.2530162576895 SCF= 2 Eeigen=-2498.9526407093563 (Hartree) NormRD=10555.9389004719778 SCF= 3 Eeigen=-2496.6445201237552 (Hartree) NormRD=10158.8720638867871 SCF= 4 Eeigen=-2504.9225556434517 (Hartree) NormRD=2422.2749993501729 SCF= 5 Eeigen=-2209.3282382294819 (Hartree) NormRD=295.9592632483264 SCF= 6 Eeigen=-2171.1379386201779 (Hartree) NormRD= 24.1834152444438 SCF= 7 Eeigen=-2136.6698008576454 (Hartree) NormRD= 0.9758566519093 SCF= 8 Eeigen=-2150.5603403912537 (Hartree) NormRD= 0.1197758620898 SCF= 9 Eeigen=-2141.7835119266874 (Hartree) NormRD= 0.0196965084904 SCF= 10 Eeigen=-2146.6526889758707 (Hartree) NormRD= 0.0066107428138 SCF= 11 Eeigen=-2143.8013712489678 (Hartree) NormRD= 0.0020571751516 SCF= 12 Eeigen=-2145.4441213187915 (Hartree) NormRD= 0.0006940344687 SCF= 13 Eeigen=-2144.4899781576214 (Hartree) NormRD= 0.0002311327841 SCF= 14 Eeigen=-2145.0423685234118 (Hartree) NormRD= 0.0000775065941 SCF= 15 Eeigen=-2144.7223975415632 (Hartree) NormRD= 0.0000260258729 SCF= 16 Eeigen=-2144.9079550948018 (Hartree) NormRD= 0.0000087737460 SCF= 17 Eeigen=-2144.8002096975824 (Hartree) NormRD= 0.0000029562948 SCF= 18 Eeigen=-2144.8627689085747 (Hartree) NormRD= 0.0000009966347 SCF= 19 Eeigen=-2144.8264431678112 (Hartree) NormRD= 0.0000003718090 SCF= 20 Eeigen=-2144.8488596541947 (Hartree) NormRD= 0.0000001413769 SCF= 21 Eeigen=-2144.8351380487816 (Hartree) NormRD= 0.0000000481843 SCF= 22 Eeigen=-2144.8429337657622 (Hartree) NormRD= 0.0000000186163 SCF= 23 Eeigen=-2144.8381337011028 (Hartree) NormRD= 0.0000000061724 SCF= 24 Eeigen=-2144.8409093469836 (Hartree) NormRD= 0.0000000021895 SCF= 25 Eeigen=-2144.8391229711792 (Hartree) NormRD= 0.0000000007857 SCF= 26 Eeigen=-2144.8401710639905 (Hartree) NormRD= 0.0000000002743 SCF= 27 Eeigen=-2144.8396936926433 (Hartree) NormRD= 0.0000000000164 SCF= 28 Eeigen=-2144.8397254478919 (Hartree) NormRD= 0.0000000000071 SCF= 29 Eeigen=-2144.8397257913539 (Hartree) NormRD= 0.0000000000071 SCF= 30 Eeigen=-2144.8397259121512 (Hartree) NormRD= 0.0000000000070 SCF= 31 Eeigen=-2144.8397260327120 (Hartree) NormRD= 0.0000000000070 SCF= 32 Eeigen=-2144.8397261530422 (Hartree) NormRD= 0.0000000000070 SCF= 33 Eeigen=-2144.8397262731237 (Hartree) NormRD= 0.0000000000069 SCF= 34 Eeigen=-2144.8397263929724 (Hartree) NormRD= 0.0000000000069 SCF= 35 Eeigen=-2144.8397265125850 (Hartree) NormRD= 0.0000000000069 SCF= 36 Eeigen=-2144.8397266319575 (Hartree) NormRD= 0.0000000000069 SCF= 37 Eeigen=-2144.8397267511032 (Hartree) NormRD= 0.0000000000068 SCF= 38 Eeigen=-2144.8397268700032 (Hartree) NormRD= 0.0000000000068 SCF= 39 Eeigen=-2144.8397269886727 (Hartree) NormRD= 0.0000000000068 SCF= 40 Eeigen=-2144.8397271071130 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.6209645453182 n= 2 l= 0 -90.5001973562698 n= 2 l= 1 -80.7947080366481 n= 3 l= 0 -14.6910978016283 n= 3 l= 1 -11.5502461444645 n= 3 l= 2 -6.2815189790949 n= 4 l= 0 -1.8746439385390 n= 4 l= 1 -1.0778319108837 n= 4 l= 2 -0.0254015266130 n= 5 l= 0 -0.0316052137246 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2144.8397271071130 Ekin = 3699.1614557798071 EHart = 1487.0328552371971 Exc = -110.2267927766646 Eec = -8671.9703455331910 Etot = Ekin + EHart + Exc + Eec Etot = -3596.0028272928516 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.87270264271269 l mu 0 1 -0.03368814454445 l mu 0 2 0.80882727644055 l mu 0 3 2.11488475830057 l mu 0 4 3.81240714549852 l mu 1 0 -1.07470258513601 l mu 1 1 0.15716746357065 l mu 1 2 1.06081486617197 l mu 1 3 2.42254561594084 l mu 1 4 4.18465504160437 l mu 2 0 -0.02351555526835 l mu 2 1 0.55254009455406 l mu 2 2 1.55928784243351 l mu 2 3 2.96692592638887 l mu 2 4 4.75327870498709 l mu 3 0 0.54166363322250 l mu 3 1 1.25107216814930 l mu 3 2 2.26439736802192 l mu 3 3 3.65925381045484 l mu 3 4 5.44672820161770 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5