*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd12.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd12.0_OC # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 60 max.occupied.N 6 total.electron 60.0 valence.electron 11.0 # # 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 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 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 1.70 # 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 1.0 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-6489.7299731432495 (Hartree) NormRD=62473.9049448160949 SCF= 2 Eeigen=-6473.5494603375237 (Hartree) NormRD=62777.2976277959751 SCF= 3 Eeigen=-6474.2927169963023 (Hartree) NormRD=62643.1541841787257 SCF= 4 Eeigen=-6671.8619968349030 (Hartree) NormRD=16375.8136600757807 SCF= 5 Eeigen=-6505.3728854648334 (Hartree) NormRD=1661.1118139630446 SCF= 6 Eeigen=-6209.5885728842250 (Hartree) NormRD=137.2732040295620 SCF= 7 Eeigen=-5863.1777590008251 (Hartree) NormRD=216.2218294032590 SCF= 8 Eeigen=-5968.4390082139853 (Hartree) NormRD=104.8923498674807 SCF= 9 Eeigen=-5980.5683072501461 (Hartree) NormRD= 21.1436628240841 SCF= 10 Eeigen=-5965.6263140606789 (Hartree) NormRD= 2.0812976414231 SCF= 11 Eeigen=-5970.2777475703633 (Hartree) NormRD= 0.1570134656872 SCF= 12 Eeigen=-5966.4777379701436 (Hartree) NormRD= 0.0134688005629 SCF= 13 Eeigen=-5969.1029692604507 (Hartree) NormRD= 0.0015581043467 SCF= 14 Eeigen=-5967.3235559358982 (Hartree) NormRD= 0.0004110384935 SCF= 15 Eeigen=-5968.5602807448931 (Hartree) NormRD= 0.0001621530171 SCF= 16 Eeigen=-5967.7141367392933 (Hartree) NormRD= 0.0000753679022 SCF= 17 Eeigen=-5968.2982133356072 (Hartree) NormRD= 0.0000354100867 SCF= 18 Eeigen=-5967.8969960860468 (Hartree) NormRD= 0.0000167647832 SCF= 19 Eeigen=-5968.1733143877564 (Hartree) NormRD= 0.0000079348417 SCF= 20 Eeigen=-5967.9832678990297 (Hartree) NormRD= 0.0000037570649 SCF= 21 Eeigen=-5968.1140654563815 (Hartree) NormRD= 0.0000017787419 SCF= 22 Eeigen=-5968.0240735314856 (Hartree) NormRD= 0.0000008422168 SCF= 23 Eeigen=-5968.0859980647338 (Hartree) NormRD= 0.0000003987403 SCF= 24 Eeigen=-5968.0433895775068 (Hartree) NormRD= 0.0000001887946 SCF= 25 Eeigen=-5968.0727079135077 (Hartree) NormRD= 0.0000000893857 SCF= 26 Eeigen=-5968.0525336890078 (Hartree) NormRD= 0.0000000423237 SCF= 27 Eeigen=-5968.0664158362924 (Hartree) NormRD= 0.0000000200394 SCF= 28 Eeigen=-5968.0568636706830 (Hartree) NormRD= 0.0000000094883 SCF= 29 Eeigen=-5968.0634364223497 (Hartree) NormRD= 0.0000000044924 SCF= 30 Eeigen=-5968.0589137728875 (Hartree) NormRD= 0.0000000021270 SCF= 31 Eeigen=-5968.0620257556820 (Hartree) NormRD= 0.0000000010069 SCF= 32 Eeigen=-5968.0598852768790 (Hartree) NormRD= 0.0000000004761 SCF= 33 Eeigen=-5968.0613566084257 (Hartree) NormRD= 0.0000000002251 SCF= 34 Eeigen=-5968.0608746906000 (Hartree) NormRD= 0.0000000000087 SCF= 35 Eeigen=-5968.0608534335634 (Hartree) NormRD= 0.0000000000058 SCF= 36 Eeigen=-5968.0608532016940 (Hartree) NormRD= 0.0000000000058 SCF= 37 Eeigen=-5968.0608529703059 (Hartree) NormRD= 0.0000000000057 SCF= 38 Eeigen=-5968.0608527394525 (Hartree) NormRD= 0.0000000000057 SCF= 39 Eeigen=-5968.0608525091448 (Hartree) NormRD= 0.0000000000057 SCF= 40 Eeigen=-5968.0608522793709 (Hartree) NormRD= 0.0000000000057 SCF= 41 Eeigen=-5968.0608520501828 (Hartree) NormRD= 0.0000000000056 SCF= 42 Eeigen=-5968.0608518215831 (Hartree) NormRD= 0.0000000000056 SCF= 43 Eeigen=-5968.0608515935137 (Hartree) NormRD= 0.0000000000056 SCF= 44 Eeigen=-5968.0608513659363 (Hartree) NormRD= 0.0000000000056 SCF= 45 Eeigen=-5968.0608511389837 (Hartree) NormRD= 0.0000000000055 SCF= 46 Eeigen=-5968.0608509125213 (Hartree) NormRD= 0.0000000000055 SCF= 47 Eeigen=-5968.0608506866356 (Hartree) NormRD= 0.0000000000055 SCF= 48 Eeigen=-5968.0608504612228 (Hartree) NormRD= 0.0000000000054 SCF= 49 Eeigen=-5968.0608502363984 (Hartree) NormRD= 0.0000000000054 SCF= 50 Eeigen=-5968.0608500121389 (Hartree) NormRD= 0.0000000000054 SCF= 51 Eeigen=-5968.0608497883995 (Hartree) NormRD= 0.0000000000054 SCF= 52 Eeigen=-5968.0608495652086 (Hartree) NormRD= 0.0000000000053 SCF= 53 Eeigen=-5968.0608493425862 (Hartree) NormRD= 0.0000000000053 SCF= 54 Eeigen=-5968.0608491205157 (Hartree) NormRD= 0.0000000000053 SCF= 55 Eeigen=-5968.0608488989246 (Hartree) NormRD= 0.0000000000053 SCF= 56 Eeigen=-5968.0608486778974 (Hartree) NormRD= 0.0000000000052 SCF= 57 Eeigen=-5968.0608484573577 (Hartree) NormRD= 0.0000000000052 SCF= 58 Eeigen=-5968.0608482374391 (Hartree) NormRD= 0.0000000000052 SCF= 59 Eeigen=-5968.0608480180072 (Hartree) NormRD= 0.0000000000052 SCF= 60 Eeigen=-5968.0608477991191 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1592.9283584982913 n= 2 l= 0 -257.8397844673283 n= 2 l= 1 -230.6210270076976 n= 3 l= 0 -56.1621303818176 n= 3 l= 1 -47.5675302237025 n= 3 l= 2 -35.6069015269996 n= 4 l= 0 -11.3681965930492 n= 4 l= 1 -8.5450697942843 n= 4 l= 2 -4.5210164920595 n= 4 l= 3 -0.2536802044843 n= 5 l= 0 -1.6023416987147 n= 5 l= 1 -0.9048661015060 n= 5 l= 2 -0.1062607770009 n= 6 l= 0 -0.1408920882657 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5968.0608477991191 Ekin = 10303.4707947442785 EHart = 3719.7314501021497 Exc = -220.5207049098272 Eec = -23424.4547351941947 Etot = Ekin + EHart + Exc + Eec Etot = -9621.7731952575941 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.60235756564363 l mu 0 1 -0.14262385853960 l mu 0 2 -0.03997306797155 l mu 0 3 0.16350846844776 l mu 0 4 0.46350049779328 l mu 0 5 0.85374321131601 l mu 0 6 1.32779771332529 l mu 0 7 1.88178774133426 l mu 0 8 2.51208007808844 l mu 0 9 3.21510439321570 l mu 0 10 3.98733660706291 l mu 0 11 4.82511490239335 l mu 0 12 5.72507059466266 l mu 0 13 6.68528518745975 l mu 0 14 7.70640504544369 l mu 1 0 -0.90487295954000 l mu 1 1 -0.16095455064971 l mu 1 2 0.01824720138856 l mu 1 3 0.24403069821001 l mu 1 4 0.56079880653978 l mu 1 5 0.96482303692799 l mu 1 6 1.45098902389233 l mu 1 7 2.01580941067016 l mu 1 8 2.65622761609373 l mu 1 9 3.36932574186899 l mu 1 10 4.15275386859613 l mu 1 11 5.00486691949561 l mu 1 12 5.92479871841802 l mu 1 13 6.91262143572477 l mu 1 14 7.96926439094310 l mu 2 0 -0.10625555424213 l mu 2 1 -0.02558273890468 l mu 2 2 0.14019095293567 l mu 2 3 0.40116726180099 l mu 2 4 0.74641209184626 l mu 2 5 1.17110648103227 l mu 2 6 1.67263880008184 l mu 2 7 2.24856302799985 l mu 2 8 2.89720515518603 l mu 2 9 3.61751465139551 l mu 2 10 4.40939937728581 l mu 2 11 5.27371224475445 l mu 2 12 6.21143078526843 l mu 2 13 7.22289700562262 l mu 2 14 8.30767695868405 l mu 3 0 0.02798884109582 l mu 3 1 0.16887825517227 l mu 3 2 0.39301675332813 l mu 3 3 0.69155260468989 l mu 3 4 1.06470564909259 l mu 3 5 1.50670689884782 l mu 3 6 2.01272108722686 l mu 3 7 2.58818732528241 l mu 3 8 3.24435438051974 l mu 3 9 3.98623557251809 l mu 3 10 4.81022411142889 l mu 3 11 5.70950771165699 l mu 3 12 6.67895440738798 l mu 3 13 7.71761496355894 l mu 3 14 8.82789704276091 l mu 4 0 0.11870183620088 l mu 4 1 0.31437634752793 l mu 4 2 0.58548878103521 l mu 4 3 0.93397133660897 l mu 4 4 1.35837863671880 l mu 4 5 1.86162439348175 l mu 4 6 2.44236241526551 l mu 4 7 3.09504285669846 l mu 4 8 3.81217177463639 l mu 4 9 4.58971016150643 l mu 4 10 5.43279446739149 l mu 4 11 6.35215264043982 l mu 4 12 7.35380120710136 l mu 4 13 8.43585248340196 l mu 4 14 9.59285727079357 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15