*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd10.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd10.0 # 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 14.0 # # 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 6 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 3.00 # 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= 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 2.0 # 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 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 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-6499.4595626274040 (Hartree) NormRD=62521.4152902916248 SCF= 2 Eeigen=-6483.3841074492138 (Hartree) NormRD=62824.8814599935649 SCF= 3 Eeigen=-6484.1003441962994 (Hartree) NormRD=62690.7688539833835 SCF= 4 Eeigen=-6641.6334022939154 (Hartree) NormRD=16565.2117855255492 SCF= 5 Eeigen=-6315.8422812351691 (Hartree) NormRD=1722.3226481882282 SCF= 6 Eeigen=-6151.6867006122811 (Hartree) NormRD=130.8155938337472 SCF= 7 Eeigen=-6205.3372241604993 (Hartree) NormRD=120.2813100276867 SCF= 8 Eeigen=-5895.1790904983945 (Hartree) NormRD= 14.2761245091594 SCF= 9 Eeigen=-6140.6537032761562 (Hartree) NormRD= 7.9552968511470 SCF= 10 Eeigen=-5893.4561674303586 (Hartree) NormRD= 8.1012981210671 SCF= 11 Eeigen=-6013.1776109576967 (Hartree) NormRD= 0.5742341542413 SCF= 12 Eeigen=-5969.1869781548985 (Hartree) NormRD= 0.1727052159052 SCF= 13 Eeigen=-5955.7298266912549 (Hartree) NormRD= 0.0392039779453 SCF= 14 Eeigen=-5957.7521392697045 (Hartree) NormRD= 0.0089776134395 SCF= 15 Eeigen=-5952.0050726109675 (Hartree) NormRD= 0.0241820006577 SCF= 16 Eeigen=-5954.2208676173595 (Hartree) NormRD= 0.0003520622125 SCF= 17 Eeigen=-5954.4345078957003 (Hartree) NormRD= 0.0002023492710 SCF= 18 Eeigen=-5954.6202685814997 (Hartree) NormRD= 0.0000633986303 SCF= 19 Eeigen=-5954.4849128807755 (Hartree) NormRD= 0.0000110811624 SCF= 20 Eeigen=-5954.6442238086274 (Hartree) NormRD= 0.0000056288577 SCF= 21 Eeigen=-5954.4793336021648 (Hartree) NormRD= 0.0000074054117 SCF= 22 Eeigen=-5954.5679668358507 (Hartree) NormRD= 0.0000000685559 SCF= 23 Eeigen=-5954.5742953443751 (Hartree) NormRD= 0.0000000197073 SCF= 24 Eeigen=-5954.5758011987064 (Hartree) NormRD= 0.0000000070280 SCF= 25 Eeigen=-5954.5767328606107 (Hartree) NormRD= 0.0000000010714 SCF= 26 Eeigen=-5954.5774802721990 (Hartree) NormRD= 0.0000000001440 SCF= 27 Eeigen=-5954.5774376530699 (Hartree) NormRD= 0.0000000000372 SCF= 28 Eeigen=-5954.5774936702828 (Hartree) NormRD= 0.0000000000245 SCF= 29 Eeigen=-5954.5774952046913 (Hartree) NormRD= 0.0000000000242 SCF= 30 Eeigen=-5954.5774956105033 (Hartree) NormRD= 0.0000000000242 SCF= 31 Eeigen=-5954.5774960152139 (Hartree) NormRD= 0.0000000000241 SCF= 32 Eeigen=-5954.5774964190632 (Hartree) NormRD= 0.0000000000240 SCF= 33 Eeigen=-5954.5774968218102 (Hartree) NormRD= 0.0000000000239 SCF= 34 Eeigen=-5954.5774972236331 (Hartree) NormRD= 0.0000000000238 SCF= 35 Eeigen=-5954.5774976244247 (Hartree) NormRD= 0.0000000000238 SCF= 36 Eeigen=-5954.5774980241722 (Hartree) NormRD= 0.0000000000237 SCF= 37 Eeigen=-5954.5774984230193 (Hartree) NormRD= 0.0000000000236 SCF= 38 Eeigen=-5954.5774988208132 (Hartree) NormRD= 0.0000000000235 SCF= 39 Eeigen=-5954.5774992175775 (Hartree) NormRD= 0.0000000000235 SCF= 40 Eeigen=-5954.5774996134405 (Hartree) NormRD= 0.0000000000234 SCF= 41 Eeigen=-5954.5775000083086 (Hartree) NormRD= 0.0000000000233 SCF= 42 Eeigen=-5954.5775004021816 (Hartree) NormRD= 0.0000000000232 SCF= 43 Eeigen=-5954.5775007950915 (Hartree) NormRD= 0.0000000000232 SCF= 44 Eeigen=-5954.5775011870337 (Hartree) NormRD= 0.0000000000231 SCF= 45 Eeigen=-5954.5775015779645 (Hartree) NormRD= 0.0000000000230 SCF= 46 Eeigen=-5954.5775019679540 (Hartree) NormRD= 0.0000000000229 SCF= 47 Eeigen=-5954.5775023570050 (Hartree) NormRD= 0.0000000000229 SCF= 48 Eeigen=-5954.5775027450036 (Hartree) NormRD= 0.0000000000228 SCF= 49 Eeigen=-5954.5775031321818 (Hartree) NormRD= 0.0000000000227 SCF= 50 Eeigen=-5954.5775035183842 (Hartree) NormRD= 0.0000000000226 SCF= 51 Eeigen=-5954.5775039035807 (Hartree) NormRD= 0.0000000000226 SCF= 52 Eeigen=-5954.5775042878313 (Hartree) NormRD= 0.0000000000225 SCF= 53 Eeigen=-5954.5775046711442 (Hartree) NormRD= 0.0000000000224 SCF= 54 Eeigen=-5954.5775050535294 (Hartree) NormRD= 0.0000000000223 SCF= 55 Eeigen=-5954.5775054349124 (Hartree) NormRD= 0.0000000000223 SCF= 56 Eeigen=-5954.5775058154177 (Hartree) NormRD= 0.0000000000222 SCF= 57 Eeigen=-5954.5775061949762 (Hartree) NormRD= 0.0000000000221 SCF= 58 Eeigen=-5954.5775065735816 (Hartree) NormRD= 0.0000000000221 SCF= 59 Eeigen=-5954.5775069512792 (Hartree) NormRD= 0.0000000000220 SCF= 60 Eeigen=-5954.5775073280656 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1592.7074260339796 n= 2 l= 0 -257.5931108101369 n= 2 l= 1 -230.3770753219782 n= 3 l= 0 -55.8816867556416 n= 3 l= 1 -47.2876857593687 n= 3 l= 2 -35.3302141321582 n= 4 l= 0 -11.1052398468936 n= 4 l= 1 -8.2882525318532 n= 4 l= 2 -4.2755014321968 n= 4 l= 3 -0.0560394453856 n= 5 l= 0 -1.4752375372766 n= 5 l= 1 -0.8018400860586 n= 6 l= 0 -0.1208348697828 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5954.5775073280656 Ekin = 10303.4243254699632 EHart = 3733.4022802568143 Exc = -220.8693559011809 Eec = -23437.8060295814139 Etot = Ekin + EHart + Exc + Eec Etot = -9621.8487797558173 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.47525368055125 l mu 0 1 -0.12209488334018 l mu 0 2 -0.09221982904377 l mu 0 3 0.22299367594984 l mu 0 4 0.68252750014691 l mu 0 5 1.26880234840765 l mu 0 6 1.97347243366565 l mu 0 7 2.78874743809816 l mu 0 8 3.70778437594194 l mu 0 9 4.72291106554348 l mu 0 10 5.82649539475935 l mu 0 11 7.01430182152239 l mu 0 12 8.28781602645288 l mu 0 13 9.65344635820126 l mu 0 14 11.11868706803634 l mu 1 0 -0.80184698931917 l mu 1 1 -0.27185056030107 l mu 1 2 -0.00728106923000 l mu 1 3 0.33471699780891 l mu 1 4 0.81463462750460 l mu 1 5 1.41818990444803 l mu 1 6 2.13770741404624 l mu 1 7 2.96632113786621 l mu 1 8 3.89900703741769 l mu 1 9 4.93215628448221 l mu 1 10 6.06329841954558 l mu 1 11 7.29227239309737 l mu 1 12 8.62082451629923 l mu 1 13 10.05073638935567 l mu 1 14 11.58286114994205 l mu 2 0 -0.49294048536565 l mu 2 1 -0.09781194428025 l mu 2 2 0.15981280681429 l mu 2 3 0.54899288858885 l mu 2 4 1.05529340589439 l mu 2 5 1.67141416290867 l mu 2 6 2.39055603545875 l mu 2 7 3.20904705043998 l mu 2 8 4.12911622645635 l mu 2 9 5.15765792438350 l mu 2 10 6.29932070034829 l mu 2 11 7.55413361408470 l mu 2 12 8.91905386970071 l mu 2 13 10.38971635688661 l mu 2 14 11.96228787745984 l mu 3 0 -0.05603881652037 l mu 3 1 -0.03956490818816 l mu 3 2 0.16781103083544 l mu 3 3 0.49507665336117 l mu 3 4 0.94849747616084 l mu 3 5 1.52897833630163 l mu 3 6 2.23197792003864 l mu 3 7 3.05317057523188 l mu 3 8 3.98884440611724 l mu 3 9 5.03440110014489 l mu 3 10 6.18434505486591 l mu 3 11 7.43476222778998 l mu 3 12 8.78512840314585 l mu 3 13 10.23835285754834 l mu 3 14 11.79908064625461 l mu 4 0 0.10218120789684 l mu 4 1 0.37897544542021 l mu 4 2 0.77919218180265 l mu 4 3 1.28794982571611 l mu 4 4 1.89866866370140 l mu 4 5 2.59619909607133 l mu 4 6 3.38258287412322 l mu 4 7 4.28094210962407 l mu 4 8 5.30075666588643 l mu 4 9 6.43146318571563 l mu 4 10 7.66500641951836 l mu 4 11 9.00358475173212 l mu 4 12 10.45017216035163 l mu 4 13 12.00335584773847 l mu 4 14 13.66186617262880 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15