*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ar9.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ar9.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 18 max.occupied.N 3 total.electron 18.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 0.700 # 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 3 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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= 3.0 (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 on # ON|OFF pcc.ratio 0.06 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-393.0866665498870 (Hartree) NormRD=384.3925107329942 SCF= 2 Eeigen=-393.9843246592566 (Hartree) NormRD=384.6401065586803 SCF= 3 Eeigen=-394.0097740779341 (Hartree) NormRD=383.9043813678782 SCF= 4 Eeigen=-390.1373526711973 (Hartree) NormRD=106.3266933335565 SCF= 5 Eeigen=-376.7787681055481 (Hartree) NormRD= 47.7010319585955 SCF= 6 Eeigen=-285.2646772476996 (Hartree) NormRD= 69.9234490481685 SCF= 7 Eeigen=-282.7233145172690 (Hartree) NormRD= 7.3317786579028 SCF= 8 Eeigen=-297.4254940160642 (Hartree) NormRD= 2.3185310824163 SCF= 9 Eeigen=-305.7158276684760 (Hartree) NormRD= 0.6312667428841 SCF= 10 Eeigen=-306.5720293712687 (Hartree) NormRD= 0.1066751496461 SCF= 11 Eeigen=-305.8213191324044 (Hartree) NormRD= 0.0083765847240 SCF= 12 Eeigen=-305.8552504735198 (Hartree) NormRD= 0.0008782577040 SCF= 13 Eeigen=-305.7602141930346 (Hartree) NormRD= 0.0000514504323 SCF= 14 Eeigen=-305.7732682420877 (Hartree) NormRD= 0.0000065716509 SCF= 15 Eeigen=-305.7613126404621 (Hartree) NormRD= 0.0000003225969 SCF= 16 Eeigen=-305.7641587620773 (Hartree) NormRD= 0.0000000593170 SCF= 17 Eeigen=-305.7625216568470 (Hartree) NormRD= 0.0000000025189 SCF= 18 Eeigen=-305.7630273510073 (Hartree) NormRD= 0.0000000006653 SCF= 19 Eeigen=-305.7627890330548 (Hartree) NormRD= 0.0000000000294 SCF= 20 Eeigen=-305.7628445736066 (Hartree) NormRD= 0.0000000000074 SCF= 21 Eeigen=-305.7628446531238 (Hartree) NormRD= 0.0000000000072 SCF= 22 Eeigen=-305.7628446587267 (Hartree) NormRD= 0.0000000000072 SCF= 23 Eeigen=-305.7628446643090 (Hartree) NormRD= 0.0000000000072 SCF= 24 Eeigen=-305.7628446698846 (Hartree) NormRD= 0.0000000000072 SCF= 25 Eeigen=-305.7628446754509 (Hartree) NormRD= 0.0000000000071 SCF= 26 Eeigen=-305.7628446809908 (Hartree) NormRD= 0.0000000000071 SCF= 27 Eeigen=-305.7628446865293 (Hartree) NormRD= 0.0000000000071 SCF= 28 Eeigen=-305.7628446920452 (Hartree) NormRD= 0.0000000000071 SCF= 29 Eeigen=-305.7628446975533 (Hartree) NormRD= 0.0000000000071 SCF= 30 Eeigen=-305.7628447030481 (Hartree) NormRD= 0.0000000000071 SCF= 31 Eeigen=-305.7628447085200 (Hartree) NormRD= 0.0000000000071 SCF= 32 Eeigen=-305.7628447139891 (Hartree) NormRD= 0.0000000000070 SCF= 33 Eeigen=-305.7628447194368 (Hartree) NormRD= 0.0000000000070 SCF= 34 Eeigen=-305.7628447248676 (Hartree) NormRD= 0.0000000000070 SCF= 35 Eeigen=-305.7628447302893 (Hartree) NormRD= 0.0000000000070 SCF= 36 Eeigen=-305.7628447356888 (Hartree) NormRD= 0.0000000000070 SCF= 37 Eeigen=-305.7628447410875 (Hartree) NormRD= 0.0000000000070 SCF= 38 Eeigen=-305.7628447464657 (Hartree) NormRD= 0.0000000000070 SCF= 39 Eeigen=-305.7628447518304 (Hartree) NormRD= 0.0000000000070 SCF= 40 Eeigen=-305.7628447571899 (Hartree) NormRD= 0.0000000000069 SCF= 41 Eeigen=-305.7628447625308 (Hartree) NormRD= 0.0000000000069 SCF= 42 Eeigen=-305.7628447678505 (Hartree) NormRD= 0.0000000000069 SCF= 43 Eeigen=-305.7628447731644 (Hartree) NormRD= 0.0000000000069 SCF= 44 Eeigen=-305.7628447784625 (Hartree) NormRD= 0.0000000000069 SCF= 45 Eeigen=-305.7628447837393 (Hartree) NormRD= 0.0000000000069 SCF= 46 Eeigen=-305.7628447890164 (Hartree) NormRD= 0.0000000000069 SCF= 47 Eeigen=-305.7628447942704 (Hartree) NormRD= 0.0000000000068 SCF= 48 Eeigen=-305.7628447995154 (Hartree) NormRD= 0.0000000000068 SCF= 49 Eeigen=-305.7628448047446 (Hartree) NormRD= 0.0000000000068 SCF= 50 Eeigen=-305.7628448099600 (Hartree) NormRD= 0.0000000000068 SCF= 51 Eeigen=-305.7628448151657 (Hartree) NormRD= 0.0000000000068 SCF= 52 Eeigen=-305.7628448203616 (Hartree) NormRD= 0.0000000000068 SCF= 53 Eeigen=-305.7628448255396 (Hartree) NormRD= 0.0000000000068 SCF= 54 Eeigen=-305.7628448307068 (Hartree) NormRD= 0.0000000000068 SCF= 55 Eeigen=-305.7628448358561 (Hartree) NormRD= 0.0000000000067 SCF= 56 Eeigen=-305.7628448409977 (Hartree) NormRD= 0.0000000000067 SCF= 57 Eeigen=-305.7628448461174 (Hartree) NormRD= 0.0000000000067 SCF= 58 Eeigen=-305.7628448512286 (Hartree) NormRD= 0.0000000000067 SCF= 59 Eeigen=-305.7628448563241 (Hartree) NormRD= 0.0000000000067 SCF= 60 Eeigen=-305.7628448614083 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -114.6076091309818 n= 2 l= 0 -10.9089902661247 n= 2 l= 1 -8.4469360463560 n= 3 l= 0 -0.8919917468679 n= 3 l= 1 -0.3773410492206 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -305.7628448614083 Ekin = 531.9727290997967 EHart = 232.3721167660200 Exc = -30.7853751990607 Eec = -1262.7341988693008 Etot = Ekin + EHart + Exc + Eec Etot = -529.1747282025449 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.89200453763822 l mu 0 1 -0.16967815267742 l mu 0 2 0.11270681836316 l mu 0 3 0.53088743578028 l mu 0 4 1.11031899188471 l mu 0 5 1.83756632476427 l mu 0 6 2.70352765669901 l mu 0 7 3.70075714501765 l mu 0 8 4.82177520655034 l mu 0 9 6.05916763034319 l mu 0 10 7.40715812798517 l mu 0 11 8.86417887926257 l mu 0 12 10.43435225845302 l mu 0 13 12.12542575179928 l mu 0 14 13.94429437076103 l mu 1 0 -0.37734314407260 l mu 1 1 -0.08099364938718 l mu 1 2 0.19827252310186 l mu 1 3 0.63273764103618 l mu 1 4 1.22013579526452 l mu 1 5 1.95106741045829 l mu 1 6 2.81866991963465 l mu 1 7 3.81845246097505 l mu 1 8 4.94730980663031 l mu 1 9 6.20334057553373 l mu 1 10 7.58586180815423 l mu 1 11 9.09515429456074 l mu 1 12 10.73191935093141 l mu 1 13 12.49670608044891 l mu 1 14 14.38958682602239 l mu 2 0 -0.16482043524370 l mu 2 1 0.05659063772131 l mu 2 2 0.35910897462874 l mu 2 3 0.80629227803424 l mu 2 4 1.39179092566802 l mu 2 5 2.11700927059328 l mu 2 6 2.98150014503324 l mu 2 7 3.98499588388506 l mu 2 8 5.12702645593736 l mu 2 9 6.40632644605219 l mu 2 10 7.82085613565447 l mu 2 11 9.36812101968819 l mu 2 12 11.04564345602446 l mu 2 13 12.85149609190640 l mu 2 14 14.78472941932901 l mu 3 0 0.13596394931543 l mu 3 1 0.43790717251737 l mu 3 2 0.86213220838192 l mu 3 3 1.40891978624119 l mu 3 4 2.08792897377386 l mu 3 5 2.90173578213443 l mu 3 6 3.85163559033814 l mu 3 7 4.93789403117177 l mu 3 8 6.15983289954502 l mu 3 9 7.51644860276573 l mu 3 10 9.00672430620783 l mu 3 11 10.62968243535954 l mu 3 12 12.38433773515744 l mu 3 13 14.26963903432561 l mu 3 14 16.28445388418981 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15