*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rn11.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rn11.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 86 max.occupied.N 6 total.electron 86.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.300 # 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 4 # 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 1.80 # 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 0.3 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 0.67 # default=0.67 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-19592.1387739253332 (Hartree) NormRD=363119.8111199102714 SCF= 2 Eeigen=-16400.0324623449087 (Hartree) NormRD=370822.0274743160116 SCF= 3 Eeigen=-15690.3713816117852 (Hartree) NormRD=342436.2417443868471 SCF= 4 Eeigen=-15690.1919735425818 (Hartree) NormRD=333227.3885472995462 SCF= 5 Eeigen=-15995.5835005195913 (Hartree) NormRD=156941.8701003398164 SCF= 6 Eeigen=-15407.2957941851946 (Hartree) NormRD=71818.4308836345881 SCF= 7 Eeigen=-15007.4470646410609 (Hartree) NormRD=34385.5137148665890 SCF= 8 Eeigen=-14848.0844903639863 (Hartree) NormRD=16103.1770568358515 SCF= 9 Eeigen=-14759.9555935283352 (Hartree) NormRD=7643.6650332901781 SCF= 10 Eeigen=-14718.0841966759890 (Hartree) NormRD=3637.4911465450700 SCF= 11 Eeigen=-14700.9626937950106 (Hartree) NormRD=1735.3660190985543 SCF= 12 Eeigen=-14695.6448208391066 (Hartree) NormRD=829.9407269877228 SCF= 13 Eeigen=-14695.2178239278783 (Hartree) NormRD=397.8609367503791 SCF= 14 Eeigen=-14696.3947204400865 (Hartree) NormRD=191.1523656440751 SCF= 15 Eeigen=-14697.7929166874965 (Hartree) NormRD= 92.0252249563136 SCF= 16 Eeigen=-14698.9326529590071 (Hartree) NormRD= 44.3830404314618 SCF= 17 Eeigen=-14699.7231624298984 (Hartree) NormRD= 21.4394311772522 SCF= 18 Eeigen=-14700.2162856176947 (Hartree) NormRD= 10.3705933750854 SCF= 19 Eeigen=-14700.4966548779666 (Hartree) NormRD= 5.0223177173970 SCF= 20 Eeigen=-14700.6396595082497 (Hartree) NormRD= 2.4346701905720 SCF= 21 Eeigen=-14700.7005959662474 (Hartree) NormRD= 1.1812603347610 SCF= 22 Eeigen=-14700.7160219234993 (Hartree) NormRD= 0.5735392655519 SCF= 23 Eeigen=-14700.7084635832452 (Hartree) NormRD= 0.2786395879761 SCF= 24 Eeigen=-14700.6910084217488 (Hartree) NormRD= 0.1354382521900 SCF= 25 Eeigen=-14700.6708048545224 (Hartree) NormRD= 0.0658599383359 SCF= 26 Eeigen=-14700.6514481994946 (Hartree) NormRD= 0.0320368990524 SCF= 27 Eeigen=-14700.6345026177532 (Hartree) NormRD= 0.0155883796363 SCF= 28 Eeigen=-14700.6204323223574 (Hartree) NormRD= 0.0075866302236 SCF= 29 Eeigen=-14700.6091482642878 (Hartree) NormRD= 0.0036929533487 SCF= 30 Eeigen=-14700.6003174765119 (Hartree) NormRD= 0.0017978694306 SCF= 31 Eeigen=-14700.5935307564669 (Hartree) NormRD= 0.0008753605333 SCF= 32 Eeigen=-14700.5883871304068 (Hartree) NormRD= 0.0004262334586 SCF= 33 Eeigen=-14700.5845316251016 (Hartree) NormRD= 0.0002075530975 SCF= 34 Eeigen=-14700.5816679380569 (Hartree) NormRD= 0.0001010701816 SCF= 35 Eeigen=-14700.5795564255641 (Hartree) NormRD= 0.0000492177062 SCF= 36 Eeigen=-14700.5780090926728 (Hartree) NormRD= 0.0000239672330 SCF= 37 Eeigen=-14700.5768811031649 (Hartree) NormRD= 0.0000116709842 SCF= 38 Eeigen=-14700.5760624414488 (Hartree) NormRD= 0.0000056831054 SCF= 39 Eeigen=-14700.5754707175183 (Hartree) NormRD= 0.0000027672561 SCF= 40 Eeigen=-14700.5750446201782 (Hartree) NormRD= 0.0000013473972 SCF= 41 Eeigen=-14700.5747386238017 (Hartree) NormRD= 0.0000006560279 SCF= 42 Eeigen=-14700.5745194370666 (Hartree) NormRD= 0.0000003193947 SCF= 43 Eeigen=-14700.5743627731517 (Hartree) NormRD= 0.0000001554929 SCF= 44 Eeigen=-14700.5742510836299 (Hartree) NormRD= 0.0000000756955 SCF= 45 Eeigen=-14700.5741715962104 (Hartree) NormRD= 0.0000000368473 SCF= 46 Eeigen=-14700.5741151201310 (Hartree) NormRD= 0.0000000179356 SCF= 47 Eeigen=-14700.5740750558653 (Hartree) NormRD= 0.0000000087298 SCF= 48 Eeigen=-14700.5740466740390 (Hartree) NormRD= 0.0000000042488 SCF= 49 Eeigen=-14700.5740265941531 (Hartree) NormRD= 0.0000000020678 SCF= 50 Eeigen=-14700.5740124048552 (Hartree) NormRD= 0.0000000010063 SCF= 51 Eeigen=-14700.5740023887847 (Hartree) NormRD= 0.0000000004897 SCF= 52 Eeigen=-14700.5739953257180 (Hartree) NormRD= 0.0000000002383 SCF= 53 Eeigen=-14700.5739928889816 (Hartree) NormRD= 0.0000000001729 SCF= 54 Eeigen=-14700.5739923925794 (Hartree) NormRD= 0.0000000001609 SCF= 55 Eeigen=-14700.5739923097390 (Hartree) NormRD= 0.0000000001590 SCF= 56 Eeigen=-14700.5739922961457 (Hartree) NormRD= 0.0000000001587 SCF= 57 Eeigen=-14700.5739922825542 (Hartree) NormRD= 0.0000000001583 SCF= 58 Eeigen=-14700.5739922689809 (Hartree) NormRD= 0.0000000001580 SCF= 59 Eeigen=-14700.5739922553839 (Hartree) NormRD= 0.0000000001577 SCF= 60 Eeigen=-14700.5739922418361 (Hartree) NormRD= 0.0000000001574 SCF= 61 Eeigen=-14700.5739922283010 (Hartree) NormRD= 0.0000000001571 SCF= 62 Eeigen=-14700.5739922147914 (Hartree) NormRD= 0.0000000001567 SCF= 63 Eeigen=-14700.5739922012617 (Hartree) NormRD= 0.0000000001564 SCF= 64 Eeigen=-14700.5739921877739 (Hartree) NormRD= 0.0000000001561 SCF= 65 Eeigen=-14700.5739921742716 (Hartree) NormRD= 0.0000000001558 SCF= 66 Eeigen=-14700.5739921608056 (Hartree) NormRD= 0.0000000001555 SCF= 67 Eeigen=-14700.5739921473323 (Hartree) NormRD= 0.0000000001552 SCF= 68 Eeigen=-14700.5739921338900 (Hartree) NormRD= 0.0000000001549 SCF= 69 Eeigen=-14700.5739921204586 (Hartree) NormRD= 0.0000000001545 SCF= 70 Eeigen=-14700.5739921070635 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3615.5503713528115 n= 2 l= 0 -658.1202500742793 n= 2 l= 1 -558.6404982005164 n= 3 l= 0 -161.4179823240860 n= 3 l= 1 -133.2643748946727 n= 3 l= 2 -106.1129240604142 n= 4 l= 0 -38.4844819123382 n= 4 l= 1 -29.2553748521854 n= 4 l= 2 -19.0632746972427 n= 4 l= 3 -7.9620334039563 n= 5 l= 0 -7.3884937193061 n= 5 l= 1 -4.6925218135221 n= 5 l= 2 -1.7000146584990 n= 6 l= 0 -0.8012382934020 n= 6 l= 1 -0.2835227287153 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -14700.5739921070635 Ekin = 27394.8158876828347 EHart = 8968.3355555923954 Exc = -415.3393092842730 Eec = -59492.3559998278215 Etot = Ekin + EHart + Exc + Eec Etot = -23544.5438658368657 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.80124506958055 l mu 0 1 -0.17337596492242 l mu 0 2 0.03662358559548 l mu 0 3 0.32087053040689 l mu 0 4 0.71977065145751 l mu 0 5 1.22095313501402 l mu 0 6 1.81686296866869 l mu 0 7 2.50049711079071 l mu 0 8 3.26389027703957 l mu 0 9 4.09870515039819 l mu 0 10 4.99896129070421 l mu 0 11 5.96518143014377 l mu 0 12 7.00496907019544 l mu 0 13 8.12706105205845 l mu 0 14 9.33573100734608 l mu 1 0 -0.28352370922029 l mu 1 1 -0.07762011762069 l mu 1 2 0.12930783127469 l mu 1 3 0.44343146137991 l mu 1 4 0.86462784638383 l mu 1 5 1.38320460846867 l mu 1 6 1.99083632375358 l mu 1 7 2.68085988705090 l mu 1 8 3.44887742834003 l mu 1 9 4.29434437259294 l mu 1 10 5.22023817395003 l mu 1 11 6.22998324053889 l mu 1 12 7.32479816623114 l mu 1 13 8.50388110519529 l mu 1 14 9.76620147864236 l mu 2 0 -0.10771607365273 l mu 2 1 0.05828782955490 l mu 2 2 0.30840249151733 l mu 2 3 0.66819460909804 l mu 2 4 1.12570335442022 l mu 2 5 1.67287634213268 l mu 2 6 2.30105862539449 l mu 2 7 3.00602116220699 l mu 2 8 3.79174741831178 l mu 2 9 4.66524353471141 l mu 2 10 5.62866169863318 l mu 2 11 6.67896119407262 l mu 2 12 7.81272541397525 l mu 2 13 9.02943790222493 l mu 2 14 10.33065424716101 l mu 3 0 0.01296341002810 l mu 3 1 0.09830922139976 l mu 3 2 0.30136574865729 l mu 3 3 0.60520152116701 l mu 3 4 1.00336580721492 l mu 3 5 1.49797311615906 l mu 3 6 2.08762111253335 l mu 3 7 2.77171252426175 l mu 3 8 3.54952504915932 l mu 3 9 4.41976300012647 l mu 3 10 5.38079506664338 l mu 3 11 6.43092290697543 l mu 3 12 7.56866281120238 l mu 3 13 8.79303826567318 l mu 3 14 10.10374525789775 l mu 4 0 0.15091318261642 l mu 4 1 0.38995888769599 l mu 4 2 0.70895998437773 l mu 4 3 1.10775126705999 l mu 4 4 1.59609990040702 l mu 4 5 2.17744912368095 l mu 4 6 2.85367248257525 l mu 4 7 3.62494954168314 l mu 4 8 4.48980108340177 l mu 4 9 5.44584809075431 l mu 4 10 6.49026914712729 l mu 4 11 7.62025451220971 l mu 4 12 8.83372832469180 l mu 4 13 10.13007695797050 l mu 4 14 11.51020956401545 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15