*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name N6.0_1s Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile N6.0_1s # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 7 max.occupied.N 2 total.electron 7.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # 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 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, 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 0 # default=0 local.cutoff 0.50 # 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 0.14 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-44.5372716767871 (Hartree) NormRD= 15.5110045729024 SCF= 2 Eeigen=-45.0288514225262 (Hartree) NormRD= 15.7135918942839 SCF= 3 Eeigen=-45.0156870566824 (Hartree) NormRD= 15.6757071073944 SCF= 4 Eeigen=-37.3534447555555 (Hartree) NormRD= 4.7731707961676 SCF= 5 Eeigen=-32.1719795795646 (Hartree) NormRD= 0.6556752093212 SCF= 6 Eeigen=-30.8810917765701 (Hartree) NormRD= 0.0543570500593 SCF= 7 Eeigen=-30.4837444667158 (Hartree) NormRD= 0.0027042309989 SCF= 8 Eeigen=-30.3713797110223 (Hartree) NormRD= 0.0000861079002 SCF= 9 Eeigen=-30.3555606678226 (Hartree) NormRD= 0.0000029356074 SCF= 10 Eeigen=-30.3490009764907 (Hartree) NormRD= 0.0000000929121 SCF= 11 Eeigen=-30.3497903422884 (Hartree) NormRD= 0.0000000183584 SCF= 12 Eeigen=-30.3487884790706 (Hartree) NormRD= 0.0000000036366 SCF= 13 Eeigen=-30.3492530347430 (Hartree) NormRD= 0.0000000013372 SCF= 14 Eeigen=-30.3489695402299 (Hartree) NormRD= 0.0000000004051 SCF= 15 Eeigen=-30.3491268289359 (Hartree) NormRD= 0.0000000001338 SCF= 16 Eeigen=-30.3490903594510 (Hartree) NormRD= 0.0000000000179 SCF= 17 Eeigen=-30.3490885761973 (Hartree) NormRD= 0.0000000000150 SCF= 18 Eeigen=-30.3490885385718 (Hartree) NormRD= 0.0000000000150 SCF= 19 Eeigen=-30.3490885010190 (Hartree) NormRD= 0.0000000000149 SCF= 20 Eeigen=-30.3490884635398 (Hartree) NormRD= 0.0000000000148 SCF= 21 Eeigen=-30.3490884261334 (Hartree) NormRD= 0.0000000000148 SCF= 22 Eeigen=-30.3490883888015 (Hartree) NormRD= 0.0000000000147 SCF= 23 Eeigen=-30.3490883515426 (Hartree) NormRD= 0.0000000000147 SCF= 24 Eeigen=-30.3490883143562 (Hartree) NormRD= 0.0000000000146 SCF= 25 Eeigen=-30.3490882772425 (Hartree) NormRD= 0.0000000000146 SCF= 26 Eeigen=-30.3490882402011 (Hartree) NormRD= 0.0000000000145 SCF= 27 Eeigen=-30.3490882032322 (Hartree) NormRD= 0.0000000000144 SCF= 28 Eeigen=-30.3490881663348 (Hartree) NormRD= 0.0000000000144 SCF= 29 Eeigen=-30.3490881295110 (Hartree) NormRD= 0.0000000000143 SCF= 30 Eeigen=-30.3490880927587 (Hartree) NormRD= 0.0000000000143 SCF= 31 Eeigen=-30.3490880560777 (Hartree) NormRD= 0.0000000000142 SCF= 32 Eeigen=-30.3490880194691 (Hartree) NormRD= 0.0000000000142 SCF= 33 Eeigen=-30.3490879829324 (Hartree) NormRD= 0.0000000000141 SCF= 34 Eeigen=-30.3490879464672 (Hartree) NormRD= 0.0000000000140 SCF= 35 Eeigen=-30.3490879100731 (Hartree) NormRD= 0.0000000000140 SCF= 36 Eeigen=-30.3490878737507 (Hartree) NormRD= 0.0000000000139 SCF= 37 Eeigen=-30.3490878374984 (Hartree) NormRD= 0.0000000000139 SCF= 38 Eeigen=-30.3490878013179 (Hartree) NormRD= 0.0000000000138 SCF= 39 Eeigen=-30.3490877652072 (Hartree) NormRD= 0.0000000000138 SCF= 40 Eeigen=-30.3490877291674 (Hartree) NormRD= 0.0000000000137 SCF= 41 Eeigen=-30.3490876931980 (Hartree) NormRD= 0.0000000000137 SCF= 42 Eeigen=-30.3490876572992 (Hartree) NormRD= 0.0000000000136 SCF= 43 Eeigen=-30.3490876214713 (Hartree) NormRD= 0.0000000000136 SCF= 44 Eeigen=-30.3490875857123 (Hartree) NormRD= 0.0000000000135 SCF= 45 Eeigen=-30.3490875500237 (Hartree) NormRD= 0.0000000000135 SCF= 46 Eeigen=-30.3490875144057 (Hartree) NormRD= 0.0000000000134 SCF= 47 Eeigen=-30.3490874788572 (Hartree) NormRD= 0.0000000000134 SCF= 48 Eeigen=-30.3490874433775 (Hartree) NormRD= 0.0000000000133 SCF= 49 Eeigen=-30.3490874079671 (Hartree) NormRD= 0.0000000000132 SCF= 50 Eeigen=-30.3490873726261 (Hartree) NormRD= 0.0000000000132 SCF= 51 Eeigen=-30.3490873373546 (Hartree) NormRD= 0.0000000000131 SCF= 52 Eeigen=-30.3490873021525 (Hartree) NormRD= 0.0000000000131 SCF= 53 Eeigen=-30.3490872670186 (Hartree) NormRD= 0.0000000000130 SCF= 54 Eeigen=-30.3490872319534 (Hartree) NormRD= 0.0000000000130 SCF= 55 Eeigen=-30.3490871969571 (Hartree) NormRD= 0.0000000000129 SCF= 56 Eeigen=-30.3490871620291 (Hartree) NormRD= 0.0000000000129 SCF= 57 Eeigen=-30.3490871271690 (Hartree) NormRD= 0.0000000000128 SCF= 58 Eeigen=-30.3490870923784 (Hartree) NormRD= 0.0000000000128 SCF= 59 Eeigen=-30.3490870576547 (Hartree) NormRD= 0.0000000000127 SCF= 60 Eeigen=-30.3490870230000 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -14.1220390978062 n= 2 l= 0 -0.6746704506111 n= 2 l= 1 -0.2518893087218 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -30.3490870230000 Ekin = 54.3488997296851 EHart = 25.9448720473816 Exc = -6.5719075657741 Eec = -128.1676392653909 Etot = Ekin + EHart + Exc + Eec Etot = -54.4457750540983 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -14.12199789216578 l mu 0 1 -0.61901787826998 l mu 0 2 -0.03038439729121 l mu 0 3 0.64152739849544 l mu 0 4 1.68435871109398 l mu 0 5 3.06895826264231 l mu 0 6 4.78089462412755 l mu 0 7 6.81257308539287 l mu 0 8 9.15897866750955 l mu 0 9 11.81637907213717 l mu 0 10 14.78176311948464 l mu 0 11 18.05252110141755 l mu 0 12 21.62624753359282 l mu 0 13 25.50062057159588 l mu 0 14 29.67333474308324 l mu 1 0 -0.25189245546907 l mu 1 1 0.06010672242134 l mu 1 2 0.70820761418783 l mu 1 3 1.70061298336942 l mu 1 4 3.01655211722501 l mu 1 5 4.64918867950672 l mu 1 6 6.59608184355279 l mu 1 7 8.85463866480595 l mu 1 8 11.42089881044844 l mu 1 9 14.28956755268438 l mu 1 10 17.45486832654692 l mu 1 11 20.91190659460435 l mu 1 12 24.65798708685502 l mu 1 13 28.69311094222562 l mu 1 14 33.01919155754808 l mu 2 0 0.17836021628469 l mu 2 1 0.72756869648390 l mu 2 2 1.58299939126897 l mu 2 3 2.74780425635998 l mu 2 4 4.21947335828813 l mu 2 5 5.99610864792592 l mu 2 6 8.07629198581686 l mu 2 7 10.45952800113772 l mu 2 8 13.14572995750310 l mu 2 9 16.13455574980978 l mu 2 10 19.42493359465937 l mu 2 11 23.01494183800144 l mu 2 12 26.90207726134670 l mu 2 13 31.08379208569931 l mu 2 14 35.55807069555728 l mu 3 0 0.46767467998698 l mu 3 1 1.23075609317528 l mu 3 2 2.27896331862648 l mu 3 3 3.62230149499915 l mu 3 4 5.26320940178759 l mu 3 5 7.20370764079083 l mu 3 6 9.44487851734515 l mu 3 7 11.98659718866135 l mu 3 8 14.82763394341795 l mu 3 9 17.96597359988387 l mu 3 10 21.39944209160645 l mu 3 11 25.12645167470509 l mu 3 12 29.14647076404708 l mu 3 13 33.45990237061977 l mu 3 14 38.06741540030220 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15