*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Kr12.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Kr12.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 36 max.occupied.N 4 total.electron 36.0 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 3.5 # 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 5 Blochl.projector.num 2 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.70 # 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 on # ON|OFF pcc.ratio 0.08 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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=-2105.7895604836808 (Hartree) NormRD=6659.3821182779839 SCF= 2 Eeigen=-1965.2388647590335 (Hartree) NormRD=6710.3406407709117 SCF= 3 Eeigen=-1965.3967378162408 (Hartree) NormRD=6696.7742053120237 SCF= 4 Eeigen=-1951.0662402137827 (Hartree) NormRD=1485.5923628899129 SCF= 5 Eeigen=-1702.2917337733973 (Hartree) NormRD=254.2615727706905 SCF= 6 Eeigen=-1653.0939759020316 (Hartree) NormRD= 34.0957396581969 SCF= 7 Eeigen=-1636.3426780497834 (Hartree) NormRD= 2.2713411376370 SCF= 8 Eeigen=-1637.8130888495321 (Hartree) NormRD= 0.2138966848433 SCF= 9 Eeigen=-1635.5467390206825 (Hartree) NormRD= 0.0152709095154 SCF= 10 Eeigen=-1636.3984768364764 (Hartree) NormRD= 0.0018905726220 SCF= 11 Eeigen=-1635.8870450652564 (Hartree) NormRD= 0.0001530197910 SCF= 12 Eeigen=-1636.1304644060658 (Hartree) NormRD= 0.0000343358658 SCF= 13 Eeigen=-1636.0006355815945 (Hartree) NormRD= 0.0000050100721 SCF= 14 Eeigen=-1636.0658022087077 (Hartree) NormRD= 0.0000014969422 SCF= 15 Eeigen=-1636.0319989528127 (Hartree) NormRD= 0.0000003270974 SCF= 16 Eeigen=-1636.0492132416225 (Hartree) NormRD= 0.0000000928426 SCF= 17 Eeigen=-1636.0403549998523 (Hartree) NormRD= 0.0000000230125 SCF= 18 Eeigen=-1636.0448862036110 (Hartree) NormRD= 0.0000000062371 SCF= 19 Eeigen=-1636.0425604251691 (Hartree) NormRD= 0.0000000016068 SCF= 20 Eeigen=-1636.0437518583994 (Hartree) NormRD= 0.0000000004271 SCF= 21 Eeigen=-1636.0431408306499 (Hartree) NormRD= 0.0000000001115 SCF= 22 Eeigen=-1636.0432745858993 (Hartree) NormRD= 0.0000000000139 SCF= 23 Eeigen=-1636.0432798634436 (Hartree) NormRD= 0.0000000000120 SCF= 24 Eeigen=-1636.0432800103893 (Hartree) NormRD= 0.0000000000119 SCF= 25 Eeigen=-1636.0432801569950 (Hartree) NormRD= 0.0000000000119 SCF= 26 Eeigen=-1636.0432803032825 (Hartree) NormRD= 0.0000000000118 SCF= 27 Eeigen=-1636.0432804492573 (Hartree) NormRD= 0.0000000000118 SCF= 28 Eeigen=-1636.0432805949142 (Hartree) NormRD= 0.0000000000117 SCF= 29 Eeigen=-1636.0432807402647 (Hartree) NormRD= 0.0000000000117 SCF= 30 Eeigen=-1636.0432808852906 (Hartree) NormRD= 0.0000000000116 SCF= 31 Eeigen=-1636.0432810300060 (Hartree) NormRD= 0.0000000000116 SCF= 32 Eeigen=-1636.0432811744113 (Hartree) NormRD= 0.0000000000115 SCF= 33 Eeigen=-1636.0432813185000 (Hartree) NormRD= 0.0000000000115 SCF= 34 Eeigen=-1636.0432814622700 (Hartree) NormRD= 0.0000000000114 SCF= 35 Eeigen=-1636.0432816057419 (Hartree) NormRD= 0.0000000000114 SCF= 36 Eeigen=-1636.0432817488966 (Hartree) NormRD= 0.0000000000113 SCF= 37 Eeigen=-1636.0432818917443 (Hartree) NormRD= 0.0000000000113 SCF= 38 Eeigen=-1636.0432820342849 (Hartree) NormRD= 0.0000000000112 SCF= 39 Eeigen=-1636.0432821765162 (Hartree) NormRD= 0.0000000000112 SCF= 40 Eeigen=-1636.0432823184369 (Hartree) NormRD= 0.0000000000111 SCF= 41 Eeigen=-1636.0432824600530 (Hartree) NormRD= 0.0000000000111 SCF= 42 Eeigen=-1636.0432826013623 (Hartree) NormRD= 0.0000000000110 SCF= 43 Eeigen=-1636.0432827423786 (Hartree) NormRD= 0.0000000000110 SCF= 44 Eeigen=-1636.0432828830801 (Hartree) NormRD= 0.0000000000109 SCF= 45 Eeigen=-1636.0432830234754 (Hartree) NormRD= 0.0000000000109 SCF= 46 Eeigen=-1636.0432831635792 (Hartree) NormRD= 0.0000000000109 SCF= 47 Eeigen=-1636.0432833033667 (Hartree) NormRD= 0.0000000000108 SCF= 48 Eeigen=-1636.0432834428668 (Hartree) NormRD= 0.0000000000108 SCF= 49 Eeigen=-1636.0432835820584 (Hartree) NormRD= 0.0000000000107 SCF= 50 Eeigen=-1636.0432837209562 (Hartree) NormRD= 0.0000000000107 SCF= 51 Eeigen=-1636.0432838595380 (Hartree) NormRD= 0.0000000000106 SCF= 52 Eeigen=-1636.0432839978278 (Hartree) NormRD= 0.0000000000106 SCF= 53 Eeigen=-1636.0432841358277 (Hartree) NormRD= 0.0000000000105 SCF= 54 Eeigen=-1636.0432842735172 (Hartree) NormRD= 0.0000000000105 SCF= 55 Eeigen=-1636.0432844109127 (Hartree) NormRD= 0.0000000000104 SCF= 56 Eeigen=-1636.0432845479986 (Hartree) NormRD= 0.0000000000104 SCF= 57 Eeigen=-1636.0432846848028 (Hartree) NormRD= 0.0000000000103 SCF= 58 Eeigen=-1636.0432848213047 (Hartree) NormRD= 0.0000000000103 SCF= 59 Eeigen=-1636.0432849575159 (Hartree) NormRD= 0.0000000000103 SCF= 60 Eeigen=-1636.0432850934299 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -519.8743667711562 n= 2 l= 0 -68.4630990845225 n= 2 l= 1 -60.5527274741319 n= 3 l= 0 -9.6928913820964 n= 3 l= 1 -7.1706306362738 n= 3 l= 2 -2.9910694829786 n= 4 l= 0 -0.8463770478615 n= 4 l= 1 -0.3398288383227 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1636.0432850934299 Ekin = 2857.8623091278059 EHart = 1182.4991788508182 Exc = -96.6530832229190 Eec = -6733.4993734850696 Etot = Ekin + EHart + Exc + Eec Etot = -2789.7909687293645 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.84638281709750 l mu 0 1 -0.01018459048209 l mu 0 2 0.13136266534116 l mu 0 3 0.35972889498401 l mu 0 4 0.67617684011789 l mu 0 5 1.07658357345076 l mu 0 6 1.55662853554597 l mu 0 7 2.11247042103578 l mu 0 8 2.74044688411848 l mu 0 9 3.43636090994270 l mu 0 10 4.19527322473018 l mu 0 11 5.01231854865547 l mu 0 12 5.88507254627893 l mu 0 13 6.81645805556078 l mu 0 14 7.81444500005537 l mu 1 0 -0.33982796844687 l mu 1 1 0.04285140518718 l mu 1 2 0.19522135427423 l mu 1 3 0.44292071821398 l mu 1 4 0.77377932879201 l mu 1 5 1.18513621968609 l mu 1 6 1.67470820684507 l mu 1 7 2.23985735799293 l mu 1 8 2.87819146722084 l mu 1 9 3.58760452015211 l mu 1 10 4.36630536998285 l mu 1 11 5.21306855451957 l mu 1 12 6.12753044027478 l mu 1 13 7.11027701574683 l mu 1 14 8.16255897116731 l mu 2 0 0.07634538511260 l mu 2 1 0.18795029998368 l mu 2 2 0.37045239478285 l mu 2 3 0.63564911371656 l mu 2 4 0.98382675070699 l mu 2 5 1.40932960493169 l mu 2 6 1.90975443929499 l mu 2 7 2.48346246647349 l mu 2 8 3.12891162966164 l mu 2 9 3.84533835338717 l mu 2 10 4.63302798318690 l mu 2 11 5.49299896025179 l mu 2 12 6.42636639971720 l mu 2 13 7.43376728759469 l mu 2 14 8.51511605488616 l mu 3 0 0.15261318321276 l mu 3 1 0.33279606108984 l mu 3 2 0.58041963544473 l mu 3 3 0.88713881854771 l mu 3 4 1.25567071204646 l mu 3 5 1.69145313672262 l mu 3 6 2.19624613718829 l mu 3 7 2.77137864444351 l mu 3 8 3.41818354499296 l mu 3 9 4.13762588093405 l mu 3 10 4.93052835013543 l mu 3 11 5.79768005783599 l mu 3 12 6.73972522353599 l mu 3 13 7.75702970774850 l mu 3 14 8.84962950140139 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15