*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm_CA13_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm_CA13_OC # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 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 on # 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 0.9 # 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 8.0 # 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=-7055.9967362165589 (Hartree) NormRD=72185.1901155837695 SCF= 2 Eeigen=-7015.1467678458412 (Hartree) NormRD=72960.0144213895255 SCF= 3 Eeigen=-7015.9683748655352 (Hartree) NormRD=72805.6452363269345 SCF= 4 Eeigen=-7311.4366576108623 (Hartree) NormRD=18722.0484791858835 SCF= 5 Eeigen=-7358.4543355052010 (Hartree) NormRD=2242.0927659061977 SCF= 6 Eeigen=-6749.5974251496209 (Hartree) NormRD=405.6420389086952 SCF= 7 Eeigen=-6258.8323245027250 (Hartree) NormRD=234.5505832320707 SCF= 8 Eeigen=-6800.1911656988659 (Hartree) NormRD= 41.8276083662077 SCF= 9 Eeigen=-6478.9123173403405 (Hartree) NormRD= 5.1262246004828 SCF= 10 Eeigen=-6462.2868603553061 (Hartree) NormRD= 0.1616526353382 SCF= 11 Eeigen=-6460.1750660122261 (Hartree) NormRD= 0.0064859481454 SCF= 12 Eeigen=-6460.6269032486716 (Hartree) NormRD= 0.0006041969656 SCF= 13 Eeigen=-6460.1278288885023 (Hartree) NormRD= 0.0000840787170 SCF= 14 Eeigen=-6460.5543341123248 (Hartree) NormRD= 0.0000355014692 SCF= 15 Eeigen=-6460.1751578303156 (Hartree) NormRD= 0.0000239007248 SCF= 16 Eeigen=-6460.5061380706711 (Hartree) NormRD= 0.0000183244752 SCF= 17 Eeigen=-6460.2144504175612 (Hartree) NormRD= 0.0000140717686 SCF= 18 Eeigen=-6460.4702206592738 (Hartree) NormRD= 0.0000108648106 SCF= 19 Eeigen=-6460.2453835457582 (Hartree) NormRD= 0.0000083787417 SCF= 20 Eeigen=-6460.4427845668251 (Hartree) NormRD= 0.0000064647781 SCF= 21 Eeigen=-6460.2693628007310 (Hartree) NormRD= 0.0000049871468 SCF= 22 Eeigen=-6460.4216656617909 (Hartree) NormRD= 0.0000038474990 SCF= 23 Eeigen=-6460.2878819104226 (Hartree) NormRD= 0.0000029681971 SCF= 24 Eeigen=-6460.4053813917981 (Hartree) NormRD= 0.0000022898880 SCF= 25 Eeigen=-6460.3021726356183 (Hartree) NormRD= 0.0000017665662 SCF= 26 Eeigen=-6460.3928205352804 (Hartree) NormRD= 0.0000013628651 SCF= 27 Eeigen=-6460.3131985196833 (Hartree) NormRD= 0.0000010514107 SCF= 28 Eeigen=-6460.3831312227148 (Hartree) NormRD= 0.0000008111376 SCF= 29 Eeigen=-6460.3217052325253 (Hartree) NormRD= 0.0000006257683 SCF= 30 Eeigen=-6460.3756565515350 (Hartree) NormRD= 0.0000004827635 SCF= 31 Eeigen=-6460.3282682748741 (Hartree) NormRD= 0.0000003724378 SCF= 32 Eeigen=-6460.3698902984370 (Hartree) NormRD= 0.0000002873264 SCF= 33 Eeigen=-6460.3333315322161 (Hartree) NormRD= 0.0000002216628 SCF= 34 Eeigen=-6460.3654418491997 (Hartree) NormRD= 0.0000001710078 SCF= 35 Eeigen=-6460.3372379348339 (Hartree) NormRD= 0.0000001319278 SCF= 36 Eeigen=-6460.3620101853066 (Hartree) NormRD= 0.0000001017780 SCF= 37 Eeigen=-6460.3402517105133 (Hartree) NormRD= 0.0000000785189 SCF= 38 Eeigen=-6460.3593627909286 (Hartree) NormRD= 0.0000000605748 SCF= 39 Eeigen=-6460.3425767852859 (Hartree) NormRD= 0.0000000467318 SCF= 40 Eeigen=-6460.3573203775913 (Hartree) NormRD= 0.0000000360527 SCF= 41 Eeigen=-6460.3443704061583 (Hartree) NormRD= 0.0000000278134 SCF= 42 Eeigen=-6460.3557447808671 (Hartree) NormRD= 0.0000000214571 SCF= 43 Eeigen=-6460.3457541757580 (Hartree) NormRD= 0.0000000165525 SCF= 44 Eeigen=-6460.3545290182756 (Hartree) NormRD= 0.0000000127701 SCF= 45 Eeigen=-6460.3468217266845 (Hartree) NormRD= 0.0000000098522 SCF= 46 Eeigen=-6460.3535913818087 (Hartree) NormRD= 0.0000000076005 SCF= 47 Eeigen=-6460.3476454175479 (Hartree) NormRD= 0.0000000058634 SCF= 48 Eeigen=-6460.3528679534629 (Hartree) NormRD= 0.0000000045234 SCF= 49 Eeigen=-6460.3482808733816 (Hartree) NormRD= 0.0000000034898 SCF= 50 Eeigen=-6460.3523098913911 (Hartree) NormRD= 0.0000000026922 SCF= 51 Eeigen=-6460.3487711188845 (Hartree) NormRD= 0.0000000020770 SCF= 52 Eeigen=-6460.3518793481680 (Hartree) NormRD= 0.0000000016026 SCF= 53 Eeigen=-6460.3491491555260 (Hartree) NormRD= 0.0000000012363 SCF= 54 Eeigen=-6460.3515472222307 (Hartree) NormRD= 0.0000000009537 SCF= 55 Eeigen=-6460.3494409572804 (Hartree) NormRD= 0.0000000007358 SCF= 56 Eeigen=-6460.3512053402637 (Hartree) NormRD= 0.0000000004609 SCF= 57 Eeigen=-6460.3501778822747 (Hartree) NormRD= 0.0000000000467 SCF= 58 Eeigen=-6460.3503285589377 (Hartree) NormRD= 0.0000000000072 SCF= 59 Eeigen=-6460.3503313207848 (Hartree) NormRD= 0.0000000000068 SCF= 60 Eeigen=-6460.3503315747093 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1712.1267461239586 -1712.1267461239586 n= 2 l= 0 -279.9011040147891 -279.9011040147891 n= 2 l= 1 -243.3122511960810 -265.4370111683671 n= 3 l= 0 -61.5286597923031 -61.5286597923031 n= 3 l= 1 -50.8106241662890 -55.2876263527763 n= 3 l= 2 -38.9671737180647 -39.9402744058763 n= 4 l= 0 -12.4124472189516 -12.4124472189516 n= 4 l= 1 -9.0241270782789 -10.0176729946123 n= 4 l= 2 -4.8936278519893 -5.0719356408251 n= 4 l= 3 -0.2902705895647 -0.3122080400739 n= 5 l= 0 -1.7185092884323 -1.7185092884323 n= 5 l= 1 -0.9164665732475 -1.0570710777194 n= 5 l= 2 -0.1026569505937 -0.1118685500791 n= 6 l= 0 -0.1522032437215 -0.1522032437215 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6460.3503315747093 Ekin = 11302.2666788888764 EHart = 4041.1134484861986 Exc = -228.7423750094273 Eec = -25541.3287492774580 Etot = Ekin + EHart + Exc + Eec Etot = -10426.6909969118096 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 426.3472410418 426.3472410418 L=0, dif of log deris for semi local = 1748.1681735334 1748.1681735334 L=1, dif of log deris for all electrons = 2361.9565802983 234624.8312338806 L=1, dif of log deris for semi local = 23792.9283342437 234883.9500768741 L=2, dif of log deris for all electrons = 0.0800804478 0.3249199691 L=2, dif of log deris for semi local = 0.7477507744 1.8702943603 L=3, dif of log deris for all electrons = 302.4558649938 323.0494525226 L=3, dif of log deris for semi local = 74.7515412639 36562.7523872085 *********************************************************** ** Core electron densities for PCC ** ***********************************************************