*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mg_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mg_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 12 max.occupied.N 3 total.electron 12.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.60 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.325 # default=1.0 pcc.ratio.origin 2.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 40.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-109.0265671698783 (Hartree) NormRD= 0.0293954355514 SCF= 2 Eeigen=-109.0371131600606 (Hartree) NormRD= 0.0211227614940 SCF= 3 Eeigen=-109.0349646152847 (Hartree) NormRD= 0.0209662042146 SCF= 4 Eeigen=-108.7513311001672 (Hartree) NormRD= 0.0051573677539 SCF= 5 Eeigen=-108.6252124849809 (Hartree) NormRD= 0.0005890735401 SCF= 6 Eeigen=-108.5975977318749 (Hartree) NormRD= 0.0000391978369 SCF= 7 Eeigen=-108.5920497443556 (Hartree) NormRD= 0.0000016495142 SCF= 8 Eeigen=-108.5916803412895 (Hartree) NormRD= 0.0000000546929 SCF= 9 Eeigen=-108.5914037609296 (Hartree) NormRD= 0.0000000017382 SCF= 10 Eeigen=-108.5914534038830 (Hartree) NormRD= 0.0000000000881 SCF= 11 Eeigen=-108.5914129071723 (Hartree) NormRD= 0.0000000000056 SCF= 12 Eeigen=-108.5914142842503 (Hartree) NormRD= 0.0000000000044 SCF= 13 Eeigen=-108.5914143011738 (Hartree) NormRD= 0.0000000000044 SCF= 14 Eeigen=-108.5914143180562 (Hartree) NormRD= 0.0000000000044 SCF= 15 Eeigen=-108.5914143349065 (Hartree) NormRD= 0.0000000000044 SCF= 16 Eeigen=-108.5914143517239 (Hartree) NormRD= 0.0000000000044 SCF= 17 Eeigen=-108.5914143685095 (Hartree) NormRD= 0.0000000000044 SCF= 18 Eeigen=-108.5914143852631 (Hartree) NormRD= 0.0000000000044 SCF= 19 Eeigen=-108.5914144019846 (Hartree) NormRD= 0.0000000000044 SCF= 20 Eeigen=-108.5914144186736 (Hartree) NormRD= 0.0000000000043 SCF= 21 Eeigen=-108.5914144353308 (Hartree) NormRD= 0.0000000000043 SCF= 22 Eeigen=-108.5914144519560 (Hartree) NormRD= 0.0000000000043 SCF= 23 Eeigen=-108.5914144685494 (Hartree) NormRD= 0.0000000000043 SCF= 24 Eeigen=-108.5914144851114 (Hartree) NormRD= 0.0000000000043 SCF= 25 Eeigen=-108.5914145016409 (Hartree) NormRD= 0.0000000000043 SCF= 26 Eeigen=-108.5914145181394 (Hartree) NormRD= 0.0000000000043 SCF= 27 Eeigen=-108.5914145346060 (Hartree) NormRD= 0.0000000000042 SCF= 28 Eeigen=-108.5914145510412 (Hartree) NormRD= 0.0000000000042 SCF= 29 Eeigen=-108.5914145674446 (Hartree) NormRD= 0.0000000000042 SCF= 30 Eeigen=-108.5914145838168 (Hartree) NormRD= 0.0000000000042 SCF= 31 Eeigen=-108.5914146001579 (Hartree) NormRD= 0.0000000000042 SCF= 32 Eeigen=-108.5914146164668 (Hartree) NormRD= 0.0000000000042 SCF= 33 Eeigen=-108.5914146327455 (Hartree) NormRD= 0.0000000000042 SCF= 34 Eeigen=-108.5914146489921 (Hartree) NormRD= 0.0000000000042 SCF= 35 Eeigen=-108.5914146652083 (Hartree) NormRD= 0.0000000000041 SCF= 36 Eeigen=-108.5914146813926 (Hartree) NormRD= 0.0000000000041 SCF= 37 Eeigen=-108.5914146975465 (Hartree) NormRD= 0.0000000000041 SCF= 38 Eeigen=-108.5914147136690 (Hartree) NormRD= 0.0000000000041 SCF= 39 Eeigen=-108.5914147297606 (Hartree) NormRD= 0.0000000000041 SCF= 40 Eeigen=-108.5914147458221 (Hartree) NormRD= 0.0000000000041 SCF= 41 Eeigen=-108.5914147618520 (Hartree) NormRD= 0.0000000000041 SCF= 42 Eeigen=-108.5914147778514 (Hartree) NormRD= 0.0000000000041 SCF= 43 Eeigen=-108.5914147938200 (Hartree) NormRD= 0.0000000000040 SCF= 44 Eeigen=-108.5914148097586 (Hartree) NormRD= 0.0000000000040 SCF= 45 Eeigen=-108.5914148256657 (Hartree) NormRD= 0.0000000000040 SCF= 46 Eeigen=-108.5914148415426 (Hartree) NormRD= 0.0000000000040 SCF= 47 Eeigen=-108.5914148573890 (Hartree) NormRD= 0.0000000000040 SCF= 48 Eeigen=-108.5914148732058 (Hartree) NormRD= 0.0000000000040 SCF= 49 Eeigen=-108.5914148889909 (Hartree) NormRD= 0.0000000000040 SCF= 50 Eeigen=-108.5914149047464 (Hartree) NormRD= 0.0000000000040 SCF= 51 Eeigen=-108.5914149204720 (Hartree) NormRD= 0.0000000000039 SCF= 52 Eeigen=-108.5914149361673 (Hartree) NormRD= 0.0000000000039 SCF= 53 Eeigen=-108.5914149518321 (Hartree) NormRD= 0.0000000000039 SCF= 54 Eeigen=-108.5914149674671 (Hartree) NormRD= 0.0000000000039 SCF= 55 Eeigen=-108.5914149830720 (Hartree) NormRD= 0.0000000000039 SCF= 56 Eeigen=-108.5914149986476 (Hartree) NormRD= 0.0000000000039 SCF= 57 Eeigen=-108.5914150141925 (Hartree) NormRD= 0.0000000000039 SCF= 58 Eeigen=-108.5914150297078 (Hartree) NormRD= 0.0000000000039 SCF= 59 Eeigen=-108.5914150451936 (Hartree) NormRD= 0.0000000000039 SCF= 60 Eeigen=-108.5914150606494 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -46.0553902266805 -46.0553902266805 n= 2 l= 0 -2.9125167416290 -2.9125167416290 n= 2 l= 1 -1.7119953112905 -1.7225922790742 n= 3 l= 0 -0.1759191764682 -0.1759191764682 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -108.5914150606494 Ekin = 199.5310542209854 EHart = 95.8348091911260 Exc = -15.4809704639263 Eec = -479.3480878500590 Etot = Ekin + EHart + Exc + Eec Etot = -199.4631949018739 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1.0193041535 1.0193041535 L=0, dif of log deris for semi local = 4923.5053205686 4923.5053205686 L=1, dif of log deris for all electrons = 7.1942815709 4.9589437217 L=1, dif of log deris for semi local = 522.7150930851 496.6260646031 L=2, dif of log deris for all electrons = 107.0594490664 119.8649054876 L=2, dif of log deris for semi local = 89.1972050265 94.2863913589 *********************************************************** ** Core electron densities for PCC ** ***********************************************************