*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name N5.0_1s_CH Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile N5.0_1s_CH # 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 5.0 # 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=-29.9194163656972 (Hartree) NormRD= 5.0735366855690 SCF= 2 Eeigen=-30.3393529703073 (Hartree) NormRD= 5.1032037296805 SCF= 3 Eeigen=-30.3341864356988 (Hartree) NormRD= 5.0932932685626 SCF= 4 Eeigen=-25.6769874644324 (Hartree) NormRD= 1.5727962379979 SCF= 5 Eeigen=-21.4242381932048 (Hartree) NormRD= 0.2089153533533 SCF= 6 Eeigen=-18.3445525013388 (Hartree) NormRD= 0.0483803328315 SCF= 7 Eeigen=-19.4802898187658 (Hartree) NormRD= 0.0181764079332 SCF= 8 Eeigen=-18.6256672445144 (Hartree) NormRD= 0.0068504242000 SCF= 9 Eeigen=-19.1239987182039 (Hartree) NormRD= 0.0027190316352 SCF= 10 Eeigen=-18.8007902790223 (Hartree) NormRD= 0.0010730604734 SCF= 11 Eeigen=-19.0005417335427 (Hartree) NormRD= 0.0004227807248 SCF= 12 Eeigen=-18.8738503759271 (Hartree) NormRD= 0.0001673819235 SCF= 13 Eeigen=-18.9530413854767 (Hartree) NormRD= 0.0000659997598 SCF= 14 Eeigen=-18.9031039451618 (Hartree) NormRD= 0.0000261041065 SCF= 15 Eeigen=-18.9344256568352 (Hartree) NormRD= 0.0000103033896 SCF= 16 Eeigen=-18.9147142085609 (Hartree) NormRD= 0.0000040723360 SCF= 17 Eeigen=-18.9270931881768 (Hartree) NormRD= 0.0000016081556 SCF= 18 Eeigen=-18.9193088714259 (Hartree) NormRD= 0.0000006354108 SCF= 19 Eeigen=-18.9241998869960 (Hartree) NormRD= 0.0000002509743 SCF= 20 Eeigen=-18.9211251856905 (Hartree) NormRD= 0.0000000991518 SCF= 21 Eeigen=-18.9230574442181 (Hartree) NormRD= 0.0000000391660 SCF= 22 Eeigen=-18.9218428951136 (Hartree) NormRD= 0.0000000154724 SCF= 23 Eeigen=-18.9226062217945 (Hartree) NormRD= 0.0000000061119 SCF= 24 Eeigen=-18.9221264445171 (Hartree) NormRD= 0.0000000024145 SCF= 25 Eeigen=-18.9224279870721 (Hartree) NormRD= 0.0000000009538 SCF= 26 Eeigen=-18.9222384604862 (Hartree) NormRD= 0.0000000003768 SCF= 27 Eeigen=-18.9223520745165 (Hartree) NormRD= 0.0000000001153 SCF= 28 Eeigen=-18.9223283916599 (Hartree) NormRD= 0.0000000000198 SCF= 29 Eeigen=-18.9223272588357 (Hartree) NormRD= 0.0000000000173 SCF= 30 Eeigen=-18.9223272269731 (Hartree) NormRD= 0.0000000000172 SCF= 31 Eeigen=-18.9223271951759 (Hartree) NormRD= 0.0000000000171 SCF= 32 Eeigen=-18.9223271634431 (Hartree) NormRD= 0.0000000000170 SCF= 33 Eeigen=-18.9223271317750 (Hartree) NormRD= 0.0000000000170 SCF= 34 Eeigen=-18.9223271001717 (Hartree) NormRD= 0.0000000000169 SCF= 35 Eeigen=-18.9223270686324 (Hartree) NormRD= 0.0000000000168 SCF= 36 Eeigen=-18.9223270371571 (Hartree) NormRD= 0.0000000000168 SCF= 37 Eeigen=-18.9223270057462 (Hartree) NormRD= 0.0000000000167 SCF= 38 Eeigen=-18.9223269743988 (Hartree) NormRD= 0.0000000000166 SCF= 39 Eeigen=-18.9223269431157 (Hartree) NormRD= 0.0000000000166 SCF= 40 Eeigen=-18.9223269118960 (Hartree) NormRD= 0.0000000000165 SCF= 41 Eeigen=-18.9223268807399 (Hartree) NormRD= 0.0000000000164 SCF= 42 Eeigen=-18.9223268496477 (Hartree) NormRD= 0.0000000000164 SCF= 43 Eeigen=-18.9223268186183 (Hartree) NormRD= 0.0000000000163 SCF= 44 Eeigen=-18.9223267876519 (Hartree) NormRD= 0.0000000000162 SCF= 45 Eeigen=-18.9223267567490 (Hartree) NormRD= 0.0000000000162 SCF= 46 Eeigen=-18.9223267259089 (Hartree) NormRD= 0.0000000000161 SCF= 47 Eeigen=-18.9223266951314 (Hartree) NormRD= 0.0000000000160 SCF= 48 Eeigen=-18.9223266644167 (Hartree) NormRD= 0.0000000000160 SCF= 49 Eeigen=-18.9223266337645 (Hartree) NormRD= 0.0000000000159 SCF= 50 Eeigen=-18.9223266031746 (Hartree) NormRD= 0.0000000000158 SCF= 51 Eeigen=-18.9223265726467 (Hartree) NormRD= 0.0000000000158 SCF= 52 Eeigen=-18.9223265421814 (Hartree) NormRD= 0.0000000000157 SCF= 53 Eeigen=-18.9223265117784 (Hartree) NormRD= 0.0000000000156 SCF= 54 Eeigen=-18.9223264814364 (Hartree) NormRD= 0.0000000000156 SCF= 55 Eeigen=-18.9223264511567 (Hartree) NormRD= 0.0000000000155 SCF= 56 Eeigen=-18.9223264209384 (Hartree) NormRD= 0.0000000000155 SCF= 57 Eeigen=-18.9223263907820 (Hartree) NormRD= 0.0000000000154 SCF= 58 Eeigen=-18.9223263606866 (Hartree) NormRD= 0.0000000000153 SCF= 59 Eeigen=-18.9223263306527 (Hartree) NormRD= 0.0000000000153 SCF= 60 Eeigen=-18.9223263006803 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -16.0594549513582 n= 2 l= 0 -0.7612945288162 n= 2 l= 1 -0.3350705729224 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -18.9223263006803 Ekin = 39.5415563396422 EHart = 22.1801637743127 Exc = -5.2037628687093 Eec = -96.1413818737497 Etot = Ekin + EHart + Exc + Eec Etot = -39.6234246285041 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -16.05939445244827 l mu 0 1 -0.67878037010043 l mu 0 2 0.07160770412017 l mu 0 3 1.09885729901651 l mu 0 4 2.66470750683324 l mu 0 5 4.72526214420694 l mu 0 6 7.26224221645518 l mu 0 7 10.26505646037824 l mu 0 8 13.72597154573550 l mu 0 9 17.63862986457068 l mu 0 10 21.99729051957535 l mu 0 11 26.79643075716845 l mu 0 12 32.03058814741091 l mu 0 13 37.69440002076927 l mu 0 14 43.78282139274981 l mu 1 0 -0.33507876960340 l mu 1 1 0.16215537314487 l mu 1 2 1.12621548565592 l mu 1 3 2.59550386501263 l mu 1 4 4.54130757132970 l mu 1 5 6.95525297469152 l mu 1 6 9.82987608334637 l mu 1 7 13.15424115579065 l mu 1 8 16.91528688199600 l mu 1 9 21.10175947026382 l mu 1 10 25.70845341386653 l mu 1 11 30.73725598103351 l mu 1 12 36.19337428517532 l mu 1 13 42.07984408071337 l mu 1 14 48.39517232099181 l mu 2 0 0.31654040294696 l mu 2 1 1.12375306714801 l mu 2 2 2.37430120847595 l mu 2 3 4.07452337988831 l mu 2 4 6.22487041114627 l mu 2 5 8.82437477899612 l mu 2 6 11.87261951725869 l mu 2 7 15.36888451245720 l mu 2 8 19.31059297376387 l mu 2 9 23.69291820647441 l mu 2 10 28.50976832608475 l mu 2 11 33.75562273342955 l mu 2 12 39.42713222484819 l mu 2 13 45.52344591565134 l mu 2 14 52.04509795489207 l mu 3 0 0.72888538913575 l mu 3 1 1.84860811340170 l mu 3 2 3.38143003070214 l mu 3 3 5.34281048917805 l mu 3 4 7.73893130205582 l mu 3 5 10.57421627604726 l mu 3 6 13.84936048365011 l mu 3 7 17.56181892355078 l mu 3 8 21.70756403639322 l mu 3 9 26.28352318479670 l mu 3 10 31.28907580800802 l mu 3 11 36.72531148355366 l mu 3 12 42.59275811633248 l mu 3 13 48.88982684295935 l mu 3 14 55.61337181471455 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15