*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd10.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd10.0_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 10.0 # 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=-6489.7299538916022 (Hartree) NormRD=62473.8916054870351 SCF= 2 Eeigen=-6473.5519123081122 (Hartree) NormRD=62777.3486483250745 SCF= 3 Eeigen=-6474.2969794847859 (Hartree) NormRD=62643.2472548469304 SCF= 4 Eeigen=-6671.9568556102395 (Hartree) NormRD=16366.2458376564682 SCF= 5 Eeigen=-6505.0166109160209 (Hartree) NormRD=1660.3894887842312 SCF= 6 Eeigen=-6208.1682447518106 (Hartree) NormRD=138.9185602739055 SCF= 7 Eeigen=-5869.3526377591961 (Hartree) NormRD=212.9324584650733 SCF= 8 Eeigen=-5972.7401207319162 (Hartree) NormRD=101.9486311210999 SCF= 9 Eeigen=-5980.2664061766009 (Hartree) NormRD= 20.3047639907625 SCF= 10 Eeigen=-5965.9537212290325 (Hartree) NormRD= 1.9904661585029 SCF= 11 Eeigen=-5970.2141130736100 (Hartree) NormRD= 0.1493364501654 SCF= 12 Eeigen=-5966.0143500111317 (Hartree) NormRD= 0.0130078485591 SCF= 13 Eeigen=-5968.8214123909656 (Hartree) NormRD= 0.0016178133314 SCF= 14 Eeigen=-5966.9256705594989 (Hartree) NormRD= 0.0004569098454 SCF= 15 Eeigen=-5968.2330606796704 (Hartree) NormRD= 0.0001828944351 SCF= 16 Eeigen=-5967.3445261207726 (Hartree) NormRD= 0.0000841460007 SCF= 17 Eeigen=-5967.9536154599964 (Hartree) NormRD= 0.0000390409290 SCF= 18 Eeigen=-5967.5380928017648 (Hartree) NormRD= 0.0000182300602 SCF= 19 Eeigen=-5967.8223158275332 (Hartree) NormRD= 0.0000085116299 SCF= 20 Eeigen=-5967.6281751499973 (Hartree) NormRD= 0.0000039750600 SCF= 21 Eeigen=-5967.7608776728994 (Hartree) NormRD= 0.0000018562291 SCF= 22 Eeigen=-5967.6702038588210 (Hartree) NormRD= 0.0000008668790 SCF= 23 Eeigen=-5967.7321701717028 (Hartree) NormRD= 0.0000004047472 SCF= 24 Eeigen=-5967.6898312796693 (Hartree) NormRD= 0.0000001889518 SCF= 25 Eeigen=-5967.7187586053578 (Hartree) NormRD= 0.0000000882181 SCF= 26 Eeigen=-5967.6989906069302 (Hartree) NormRD= 0.0000000411995 SCF= 27 Eeigen=-5967.7124998867148 (Hartree) NormRD= 0.0000000192400 SCF= 28 Eeigen=-5967.7032681093233 (Hartree) NormRD= 0.0000000089852 SCF= 29 Eeigen=-5967.7095768183553 (Hartree) NormRD= 0.0000000041960 SCF= 30 Eeigen=-5967.7052656480118 (Hartree) NormRD= 0.0000000019595 SCF= 31 Eeigen=-5967.7082117112450 (Hartree) NormRD= 0.0000000009153 SCF= 32 Eeigen=-5967.7061976627865 (Hartree) NormRD= 0.0000000004274 SCF= 33 Eeigen=-5967.7074574615035 (Hartree) NormRD= 0.0000000001250 SCF= 34 Eeigen=-5967.7071664676369 (Hartree) NormRD= 0.0000000000145 SCF= 35 Eeigen=-5967.7071540664001 (Hartree) NormRD= 0.0000000000122 SCF= 36 Eeigen=-5967.7071537338124 (Hartree) NormRD= 0.0000000000122 SCF= 37 Eeigen=-5967.7071534019742 (Hartree) NormRD= 0.0000000000121 SCF= 38 Eeigen=-5967.7071530708736 (Hartree) NormRD= 0.0000000000121 SCF= 39 Eeigen=-5967.7071527406624 (Hartree) NormRD= 0.0000000000120 SCF= 40 Eeigen=-5967.7071524111871 (Hartree) NormRD= 0.0000000000120 SCF= 41 Eeigen=-5967.7071520824957 (Hartree) NormRD= 0.0000000000119 SCF= 42 Eeigen=-5967.7071517546292 (Hartree) NormRD= 0.0000000000118 SCF= 43 Eeigen=-5967.7071514275549 (Hartree) NormRD= 0.0000000000118 SCF= 44 Eeigen=-5967.7071511012264 (Hartree) NormRD= 0.0000000000117 SCF= 45 Eeigen=-5967.7071507757182 (Hartree) NormRD= 0.0000000000117 SCF= 46 Eeigen=-5967.7071504509731 (Hartree) NormRD= 0.0000000000116 SCF= 47 Eeigen=-5967.7071501270093 (Hartree) NormRD= 0.0000000000116 SCF= 48 Eeigen=-5967.7071498038431 (Hartree) NormRD= 0.0000000000115 SCF= 49 Eeigen=-5967.7071494814227 (Hartree) NormRD= 0.0000000000114 SCF= 50 Eeigen=-5967.7071491598199 (Hartree) NormRD= 0.0000000000114 SCF= 51 Eeigen=-5967.7071488389211 (Hartree) NormRD= 0.0000000000113 SCF= 52 Eeigen=-5967.7071485188590 (Hartree) NormRD= 0.0000000000113 SCF= 53 Eeigen=-5967.7071481995945 (Hartree) NormRD= 0.0000000000112 SCF= 54 Eeigen=-5967.7071478810412 (Hartree) NormRD= 0.0000000000112 SCF= 55 Eeigen=-5967.7071475633129 (Hartree) NormRD= 0.0000000000111 SCF= 56 Eeigen=-5967.7071472462549 (Hartree) NormRD= 0.0000000000111 SCF= 57 Eeigen=-5967.7071469299926 (Hartree) NormRD= 0.0000000000110 SCF= 58 Eeigen=-5967.7071466145708 (Hartree) NormRD= 0.0000000000110 SCF= 59 Eeigen=-5967.7071462998056 (Hartree) NormRD= 0.0000000000109 SCF= 60 Eeigen=-5967.7071459858180 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1592.9281396744691 n= 2 l= 0 -257.8341608616794 n= 2 l= 1 -230.6147877204352 n= 3 l= 0 -56.1560544670838 n= 3 l= 1 -47.5613309053058 n= 3 l= 2 -35.6006877631328 n= 4 l= 0 -11.3620356219919 n= 4 l= 1 -8.5388795049194 n= 4 l= 2 -4.5148250896688 n= 4 l= 3 -0.2475384371738 n= 5 l= 0 -1.5962203336381 n= 5 l= 1 -0.8988416467373 n= 5 l= 2 -0.1010568530680 n= 6 l= 0 -0.1360423555516 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5967.7071459858180 Ekin = 10303.5281018550832 EHart = 3720.0988522086527 Exc = -220.5419169662157 Eec = -23424.8668644678546 Etot = Ekin + EHart + Exc + Eec Etot = -9621.7818273703342 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.59623617995173 l mu 0 1 -0.13780828767648 l mu 0 2 0.00229758099126 l mu 0 3 0.32223608344523 l mu 0 4 0.78425463218749 l mu 0 5 1.37204375699210 l mu 0 6 2.07730169553765 l mu 0 7 2.89215306766725 l mu 0 8 3.80891872146462 l mu 0 9 4.81991349098002 l mu 0 10 5.91807402809523 l mu 0 11 7.10014489538840 l mu 0 12 8.36939271663907 l mu 0 13 9.73362813654343 l mu 0 14 11.19984218435526 l mu 1 0 -0.89884848659922 l mu 1 1 -0.15506208668467 l mu 1 2 0.08675732951931 l mu 1 3 0.43646168192526 l mu 1 4 0.91905108824719 l mu 1 5 1.52434818071655 l mu 1 6 2.24480492666323 l mu 1 7 3.07388193299772 l mu 1 8 4.00581107783174 l mu 1 9 5.03670467822811 l mu 1 10 6.16473777385069 l mu 1 11 7.39045629079529 l mu 1 12 8.71624513731677 l mu 1 13 10.14452378781139 l mu 1 14 11.67624722449735 l mu 2 0 -0.10105172854214 l mu 2 1 0.00097561141547 l mu 2 2 0.25952211845849 l mu 2 3 0.65577304640921 l mu 2 4 1.16965729723868 l mu 2 5 1.79626077512919 l mu 2 6 2.53062243853732 l mu 2 7 3.36975460193477 l mu 2 8 4.31258289269794 l mu 2 9 5.36056053660161 l mu 2 10 6.51575665134464 l mu 2 11 7.77859003334304 l mu 2 12 9.14765160652084 l mu 2 13 10.62082448111483 l mu 2 14 12.19642032437327 l mu 3 0 0.05700343770309 l mu 3 1 0.26893945754671 l mu 3 2 0.59892395614461 l mu 3 3 1.03673212055474 l mu 3 4 1.57489909388502 l mu 3 5 2.20579901448130 l mu 3 6 2.94430913372147 l mu 3 7 3.80837164451117 l mu 3 8 4.79637176477140 l mu 3 9 5.89511444154780 l mu 3 10 7.09496706322584 l mu 3 11 8.39632651733426 l mu 3 12 9.80432585596469 l mu 3 13 11.31993386322868 l mu 3 14 12.93982128445213 l mu 4 0 0.18414760440071 l mu 4 1 0.47087330996535 l mu 4 2 0.87301140610219 l mu 4 3 1.38589883981063 l mu 4 4 2.01523227553729 l mu 4 5 2.75650580408993 l mu 4 6 3.59574321795477 l mu 4 7 4.52063862430915 l mu 4 8 5.53811114805569 l mu 4 9 6.66924856081996 l mu 4 10 7.92282888249197 l mu 4 11 9.29093460965854 l mu 4 12 10.76314318152174 l mu 4 13 12.33645997081019 l mu 4 14 14.01431225287292 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15