***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # Co_opt.dat, Co8Ha_1.pao # # # Cofcc_opt.dat, Co8Hb_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co8.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co8.0Hp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 27 max.occupied.N 4 total.electron 27.0 valence.electron 17.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 40 # 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 0.1 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-823.7859057473840 (Hartree) NormRD= 6.4629113014682 SCF= 2 Eeigen=-823.8446786407001 (Hartree) NormRD= 6.7465202333034 SCF= 3 Eeigen=-823.8204348826440 (Hartree) NormRD= 6.7391756195639 SCF= 4 Eeigen=-801.4407311979879 (Hartree) NormRD= 4.0295409513093 SCF= 5 Eeigen=-889.9022251150479 (Hartree) NormRD= 12.2387005710392 SCF= 6 Eeigen=-857.1043662681132 (Hartree) NormRD= 3.9335987582953 SCF= 7 Eeigen=-827.2431143455681 (Hartree) NormRD= 0.3212568644698 SCF= 8 Eeigen=-815.7927116069254 (Hartree) NormRD= 0.1233466820007 SCF= 9 Eeigen=-813.6122008268532 (Hartree) NormRD= 0.0224642419149 SCF= 10 Eeigen=-814.4173359430728 (Hartree) NormRD= 0.0049380094017 SCF= 11 Eeigen=-811.5411262702779 (Hartree) NormRD= 0.0348307945622 SCF= 12 Eeigen=-812.3773773804201 (Hartree) NormRD= 0.0101390142930 SCF= 13 Eeigen=-813.0065147994629 (Hartree) NormRD= 0.0014558069881 SCF= 14 Eeigen=-813.2801863358380 (Hartree) NormRD= 0.0001278866068 SCF= 15 Eeigen=-813.3653849058213 (Hartree) NormRD= 0.0000087949404 SCF= 16 Eeigen=-813.3843821037376 (Hartree) NormRD= 0.0000014602535 SCF= 17 Eeigen=-813.3861228302006 (Hartree) NormRD= 0.0000006863789 SCF= 18 Eeigen=-813.3820504182492 (Hartree) NormRD= 0.0000001796553 SCF= 19 Eeigen=-813.3789580148278 (Hartree) NormRD= 0.0000000207073 SCF= 20 Eeigen=-813.3781071898782 (Hartree) NormRD= 0.0000000020837 SCF= 21 Eeigen=-813.3772073590811 (Hartree) NormRD= 0.0000000013389 SCF= 22 Eeigen=-813.3784821091880 (Hartree) NormRD= 0.0000000082913 SCF= 23 Eeigen=-813.3780324738436 (Hartree) NormRD= 0.0000000023084 SCF= 24 Eeigen=-813.3777041365259 (Hartree) NormRD= 0.0000000002787 SCF= 25 Eeigen=-813.3775752220149 (Hartree) NormRD= 0.0000000000203 SCF= 26 Eeigen=-813.3775659260613 (Hartree) NormRD= 0.0000000000133 SCF= 27 Eeigen=-813.3775657744274 (Hartree) NormRD= 0.0000000000132 SCF= 28 Eeigen=-813.3775656233913 (Hartree) NormRD= 0.0000000000131 SCF= 29 Eeigen=-813.3775654729778 (Hartree) NormRD= 0.0000000000130 SCF= 30 Eeigen=-813.3775653231926 (Hartree) NormRD= 0.0000000000129 SCF= 31 Eeigen=-813.3775651740251 (Hartree) NormRD= 0.0000000000128 SCF= 32 Eeigen=-813.3775650254756 (Hartree) NormRD= 0.0000000000127 SCF= 33 Eeigen=-813.3775648775419 (Hartree) NormRD= 0.0000000000126 SCF= 34 Eeigen=-813.3775647302175 (Hartree) NormRD= 0.0000000000125 SCF= 35 Eeigen=-813.3775645835013 (Hartree) NormRD= 0.0000000000124 SCF= 36 Eeigen=-813.3775644373926 (Hartree) NormRD= 0.0000000000123 SCF= 37 Eeigen=-813.3775642918871 (Hartree) NormRD= 0.0000000000122 SCF= 38 Eeigen=-813.3775641469836 (Hartree) NormRD= 0.0000000000122 SCF= 39 Eeigen=-813.3775640026810 (Hartree) NormRD= 0.0000000000121 SCF= 40 Eeigen=-813.3775638589718 (Hartree) NormRD= 0.0000000000120 SCF= 41 Eeigen=-813.3775637158552 (Hartree) NormRD= 0.0000000000119 SCF= 42 Eeigen=-813.3775635733308 (Hartree) NormRD= 0.0000000000118 SCF= 43 Eeigen=-813.3775634313956 (Hartree) NormRD= 0.0000000000117 SCF= 44 Eeigen=-813.3775632900484 (Hartree) NormRD= 0.0000000000116 SCF= 45 Eeigen=-813.3775631492812 (Hartree) NormRD= 0.0000000000115 SCF= 46 Eeigen=-813.3775630091000 (Hartree) NormRD= 0.0000000000114 SCF= 47 Eeigen=-813.3775628694981 (Hartree) NormRD= 0.0000000000114 SCF= 48 Eeigen=-813.3775627304658 (Hartree) NormRD= 0.0000000000113 SCF= 49 Eeigen=-813.3775625920082 (Hartree) NormRD= 0.0000000000112 SCF= 50 Eeigen=-813.3775624541245 (Hartree) NormRD= 0.0000000000111 SCF= 51 Eeigen=-813.3775623168107 (Hartree) NormRD= 0.0000000000110 SCF= 52 Eeigen=-813.3775621800622 (Hartree) NormRD= 0.0000000000109 SCF= 53 Eeigen=-813.3775620438760 (Hartree) NormRD= 0.0000000000109 SCF= 54 Eeigen=-813.3775619082563 (Hartree) NormRD= 0.0000000000108 SCF= 55 Eeigen=-813.3775617731925 (Hartree) NormRD= 0.0000000000107 SCF= 56 Eeigen=-813.3775616386827 (Hartree) NormRD= 0.0000000000106 SCF= 57 Eeigen=-813.3775615047357 (Hartree) NormRD= 0.0000000000105 SCF= 58 Eeigen=-813.3775613713417 (Hartree) NormRD= 0.0000000000105 SCF= 59 Eeigen=-813.3775612384926 (Hartree) NormRD= 0.0000000000104 SCF= 60 Eeigen=-813.3775611061881 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -278.6721157350568 n= 2 l= 0 -32.8154187564009 n= 2 l= 1 -28.0860077868945 n= 3 l= 0 -3.5766145041819 n= 3 l= 1 -2.2323117623396 n= 3 l= 2 -0.1482687604939 n= 4 l= 0 -0.1531957355524 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -813.3775611061881 Ekin = 1411.9203790075028 EHart = 597.1889235379940 Exc = -59.5754706808611 Eec = -3342.5338306962853 Etot = Ekin + EHart + Exc + Eec Etot = -1392.9999988316497 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.57666879337758 l mu 0 1 -0.15680207016867 l mu 0 2 0.16590972937636 l mu 0 3 0.63842731758180 l mu 0 4 1.31223644980970 l mu 0 5 2.17552051860065 l mu 0 6 3.21963894676413 l mu 0 7 4.43746857604643 l mu 0 8 5.82245083435867 l mu 0 9 7.36840361171715 l mu 0 10 9.06978635804077 l mu 0 11 10.92255376408884 l mu 0 12 12.92531045923596 l mu 0 13 15.07994954500448 l mu 0 14 17.39093250238497 l mu 1 0 -2.23234453413012 l mu 1 1 -0.00370873790587 l mu 1 2 0.28830407104308 l mu 1 3 0.78679815589203 l mu 1 4 1.47893105758740 l mu 1 5 2.35725444357354 l mu 1 6 3.41507379965996 l mu 1 7 4.64757744186164 l mu 1 8 6.05105027154770 l mu 1 9 7.62260782170083 l mu 1 10 9.36006471680864 l mu 1 11 11.26188774884155 l mu 1 12 13.32717291963688 l mu 1 13 15.55556201701856 l mu 1 14 17.94706732988357 l mu 2 0 -0.14826970099575 l mu 2 1 0.17137863243683 l mu 2 2 0.53504519873782 l mu 2 3 1.08262554774823 l mu 2 4 1.80684850420149 l mu 2 5 2.70880891099620 l mu 2 6 3.78940462184656 l mu 2 7 5.04867352751825 l mu 2 8 6.48560037253377 l mu 2 9 8.09814423705900 l mu 2 10 9.88339473122926 l mu 2 11 11.83783643570486 l mu 2 12 13.95782596765667 l mu 2 13 16.24027942533138 l mu 2 14 18.68340715404085 l mu 3 0 0.30386347615734 l mu 3 1 0.72270711479010 l mu 3 2 1.29264593141932 l mu 3 3 2.00928428551187 l mu 3 4 2.87420481588669 l mu 3 5 3.89474083588714 l mu 3 6 5.07986960773259 l mu 3 7 6.43698235126619 l mu 3 8 7.97004256012248 l mu 3 9 9.67941237330700 l mu 3 10 11.56273154505831 l mu 3 11 13.61627695507795 l mu 3 12 15.83637601070574 l mu 3 13 18.22051934573614 l mu 3 14 20.76778220156574 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15