***************************************************** ***************************************************** 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 # C7.0_1s.pao # CO-oo.dat -> C_7_1.pao *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name C7.0_1s Log.print Off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile C7.0_1s # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 6 max.occupied.N 2 total.electron 6.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.55 # default=smallest_cutoff_vps local.origin.ratio 5.00 # 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 100 # 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 off # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 5.00 # 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 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.66 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-31.1614701603636 (Hartree) NormRD= 9.8114799079130 SCF= 2 Eeigen=-31.5934621526109 (Hartree) NormRD= 9.9940875504021 SCF= 3 Eeigen=-31.5852329680314 (Hartree) NormRD= 9.9684057446123 SCF= 4 Eeigen=-26.9809810272813 (Hartree) NormRD= 3.0816889769734 SCF= 5 Eeigen=-23.1430930141247 (Hartree) NormRD= 0.5019348013454 SCF= 6 Eeigen=-21.7772198817956 (Hartree) NormRD= 0.0402442258799 SCF= 7 Eeigen=-21.5693108956544 (Hartree) NormRD= 0.0023948059399 SCF= 8 Eeigen=-21.4647165649826 (Hartree) NormRD= 0.0000786679769 SCF= 9 Eeigen=-21.4564147538342 (Hartree) NormRD= 0.0000030529496 SCF= 10 Eeigen=-21.4490426499207 (Hartree) NormRD= 0.0000000855023 SCF= 11 Eeigen=-21.4501105792944 (Hartree) NormRD= 0.0000000157458 SCF= 12 Eeigen=-21.4492563888821 (Hartree) NormRD= 0.0000000015981 SCF= 13 Eeigen=-21.4495459377947 (Hartree) NormRD= 0.0000000003718 SCF= 14 Eeigen=-21.4494076095383 (Hartree) NormRD= 0.0000000000584 SCF= 15 Eeigen=-21.4494285847498 (Hartree) NormRD= 0.0000000000126 SCF= 16 Eeigen=-21.4494291554321 (Hartree) NormRD= 0.0000000000118 SCF= 17 Eeigen=-21.4494291872426 (Hartree) NormRD= 0.0000000000117 SCF= 18 Eeigen=-21.4494292189945 (Hartree) NormRD= 0.0000000000117 SCF= 19 Eeigen=-21.4494292506893 (Hartree) NormRD= 0.0000000000116 SCF= 20 Eeigen=-21.4494292823273 (Hartree) NormRD= 0.0000000000116 SCF= 21 Eeigen=-21.4494293139070 (Hartree) NormRD= 0.0000000000116 SCF= 22 Eeigen=-21.4494293454308 (Hartree) NormRD= 0.0000000000115 SCF= 23 Eeigen=-21.4494293768975 (Hartree) NormRD= 0.0000000000115 SCF= 24 Eeigen=-21.4494294083076 (Hartree) NormRD= 0.0000000000114 SCF= 25 Eeigen=-21.4494294396611 (Hartree) NormRD= 0.0000000000114 SCF= 26 Eeigen=-21.4494294709583 (Hartree) NormRD= 0.0000000000114 SCF= 27 Eeigen=-21.4494295021995 (Hartree) NormRD= 0.0000000000113 SCF= 28 Eeigen=-21.4494295333846 (Hartree) NormRD= 0.0000000000113 SCF= 29 Eeigen=-21.4494295645130 (Hartree) NormRD= 0.0000000000112 SCF= 30 Eeigen=-21.4494295955854 (Hartree) NormRD= 0.0000000000112 SCF= 31 Eeigen=-21.4494296266011 (Hartree) NormRD= 0.0000000000111 SCF= 32 Eeigen=-21.4494296575613 (Hartree) NormRD= 0.0000000000111 SCF= 33 Eeigen=-21.4494296884655 (Hartree) NormRD= 0.0000000000111 SCF= 34 Eeigen=-21.4494297193147 (Hartree) NormRD= 0.0000000000110 SCF= 35 Eeigen=-21.4494297501079 (Hartree) NormRD= 0.0000000000110 SCF= 36 Eeigen=-21.4494297808454 (Hartree) NormRD= 0.0000000000109 SCF= 37 Eeigen=-21.4494298115266 (Hartree) NormRD= 0.0000000000109 SCF= 38 Eeigen=-21.4494298421532 (Hartree) NormRD= 0.0000000000109 SCF= 39 Eeigen=-21.4494298727254 (Hartree) NormRD= 0.0000000000108 SCF= 40 Eeigen=-21.4494299032415 (Hartree) NormRD= 0.0000000000108 SCF= 41 Eeigen=-21.4494299337036 (Hartree) NormRD= 0.0000000000108 SCF= 42 Eeigen=-21.4494299641094 (Hartree) NormRD= 0.0000000000107 SCF= 43 Eeigen=-21.4494299944609 (Hartree) NormRD= 0.0000000000107 SCF= 44 Eeigen=-21.4494300247581 (Hartree) NormRD= 0.0000000000106 SCF= 45 Eeigen=-21.4494300550005 (Hartree) NormRD= 0.0000000000106 SCF= 46 Eeigen=-21.4494300851890 (Hartree) NormRD= 0.0000000000106 SCF= 47 Eeigen=-21.4494301153225 (Hartree) NormRD= 0.0000000000105 SCF= 48 Eeigen=-21.4494301454007 (Hartree) NormRD= 0.0000000000105 SCF= 49 Eeigen=-21.4494301754257 (Hartree) NormRD= 0.0000000000104 SCF= 50 Eeigen=-21.4494302053967 (Hartree) NormRD= 0.0000000000104 SCF= 51 Eeigen=-21.4494302353141 (Hartree) NormRD= 0.0000000000104 SCF= 52 Eeigen=-21.4494302651769 (Hartree) NormRD= 0.0000000000103 SCF= 53 Eeigen=-21.4494302949852 (Hartree) NormRD= 0.0000000000103 SCF= 54 Eeigen=-21.4494303247401 (Hartree) NormRD= 0.0000000000103 SCF= 55 Eeigen=-21.4494303544419 (Hartree) NormRD= 0.0000000000102 SCF= 56 Eeigen=-21.4494303840898 (Hartree) NormRD= 0.0000000000102 SCF= 57 Eeigen=-21.4494304136834 (Hartree) NormRD= 0.0000000000101 SCF= 58 Eeigen=-21.4494304432257 (Hartree) NormRD= 0.0000000000101 SCF= 59 Eeigen=-21.4494304727127 (Hartree) NormRD= 0.0000000000101 SCF= 60 Eeigen=-21.4494305021483 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -10.0360869062610 n= 2 l= 0 -0.5000654279238 n= 2 l= 1 -0.1885629168893 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -21.4494305021483 Ekin = 37.6645600498650 EHart = 17.7314633179971 Exc = -5.0810863904856 Eec = -88.0755216536901 Etot = Ekin + EHart + Exc + Eec Etot = -37.7605846763136 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -10.03608440954436 l mu 0 1 -0.47276730072237 l mu 0 2 0.10984397588499 l mu 0 3 0.62584231218392 l mu 0 4 1.40248669797667 l mu 0 5 2.42290302426826 l mu 0 6 3.67837730092501 l mu 0 7 5.16414820438384 l mu 0 8 6.87707565877952 l mu 0 9 8.81486238414809 l mu 0 10 10.97575248373132 l mu 0 11 13.35833577890661 l mu 0 12 15.96140326556265 l mu 0 13 18.78383885708487 l mu 0 14 21.82453723340024 l mu 1 0 -0.18856332930816 l mu 1 1 0.18925066294878 l mu 1 2 0.69537686569645 l mu 1 3 1.43379868312940 l mu 1 4 2.40023478878069 l mu 1 5 3.59217177838345 l mu 1 6 5.00944714445099 l mu 1 7 6.65198197720579 l mu 1 8 8.51871061333626 l mu 1 9 10.60737472588933 l mu 1 10 12.91478526525460 l mu 1 11 15.43744418207885 l mu 1 12 18.17236062083757 l mu 1 13 21.11778519796944 l mu 1 14 24.27351038838584 l mu 2 0 0.23491458167932 l mu 2 1 0.66227200080742 l mu 2 2 1.30250264686882 l mu 2 3 2.16548289954663 l mu 2 4 3.24971823763947 l mu 2 5 4.55444168946782 l mu 2 6 6.07892492677601 l mu 2 7 7.82296685075494 l mu 2 8 9.78669582437487 l mu 2 9 11.97004886617143 l mu 2 10 14.37238175564427 l mu 2 11 16.99237606248833 l mu 2 12 19.82826906833197 l mu 2 13 22.87829122477872 l mu 2 14 26.14110734609321 l mu 3 0 0.43073639628124 l mu 3 1 1.00656050666096 l mu 3 2 1.78407048293513 l mu 3 3 2.77426584691323 l mu 3 4 3.98056140464444 l mu 3 5 5.40543354510247 l mu 3 6 7.05013400464216 l mu 3 7 8.91360060196232 l mu 3 8 10.99290414309278 l mu 3 9 13.28487171529916 l mu 3 10 15.78786541498776 l mu 3 11 18.50238542301542 l mu 3 12 21.43007035093198 l mu 3 13 24.57218021775074 l mu 3 14 27.92894371154355 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15