*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pb_CA19 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pb_CA19 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 82 max.occupied.N 6 total.electron 82.0 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 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 0.600 # 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 1.70 # 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 20 # 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 0.4 # default=1.0 pcc.ratio.origin 7.0 # 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 20000.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-17010.9329906037638 (Hartree) NormRD=283255.7169238692732 SCF= 2 Eeigen=-14438.2269741049386 (Hartree) NormRD=288356.5388857088983 SCF= 3 Eeigen=-14068.8350821507393 (Hartree) NormRD=270906.0370246778475 SCF= 4 Eeigen=-14079.3274413983800 (Hartree) NormRD=261698.7564238545310 SCF= 5 Eeigen=-14564.7186757581349 (Hartree) NormRD=63799.0243454292868 SCF= 6 Eeigen=-13508.2401267863643 (Hartree) NormRD=9117.0104254557864 SCF= 7 Eeigen=-13141.0583127879036 (Hartree) NormRD=1453.2339969028176 SCF= 8 Eeigen=-13005.9469572719754 (Hartree) NormRD=206.4377603701454 SCF= 9 Eeigen=-13051.8841362380936 (Hartree) NormRD= 33.8273465037452 SCF= 10 Eeigen=-13028.8058974571650 (Hartree) NormRD= 5.0804970881115 SCF= 11 Eeigen=-13039.7787810844311 (Hartree) NormRD= 0.8285368891093 SCF= 12 Eeigen=-13034.2342266677661 (Hartree) NormRD= 0.1236845434388 SCF= 13 Eeigen=-13036.8453009863733 (Hartree) NormRD= 0.0206699291610 SCF= 14 Eeigen=-13035.6581633569112 (Hartree) NormRD= 0.0030331044186 SCF= 15 Eeigen=-13036.2007538533580 (Hartree) NormRD= 0.0005214773090 SCF= 16 Eeigen=-13035.9492337950869 (Hartree) NormRD= 0.0000746971667 SCF= 17 Eeigen=-13036.0631833940333 (Hartree) NormRD= 0.0000133175960 SCF= 18 Eeigen=-13036.0102440260398 (Hartree) NormRD= 0.0000018539529 SCF= 19 Eeigen=-13036.0342853468046 (Hartree) NormRD= 0.0000003466446 SCF= 20 Eeigen=-13036.0231642917133 (Hartree) NormRD= 0.0000000468190 SCF= 21 Eeigen=-13036.0282441501931 (Hartree) NormRD= 0.0000000092957 SCF= 22 Eeigen=-13036.0259100442963 (Hartree) NormRD= 0.0000000012237 SCF= 23 Eeigen=-13036.0269829194276 (Hartree) NormRD= 0.0000000002608 SCF= 24 Eeigen=-13036.0264925163319 (Hartree) NormRD= 0.0000000000340 SCF= 25 Eeigen=-13036.0265516990057 (Hartree) NormRD= 0.0000000000211 SCF= 26 Eeigen=-13036.0265529474200 (Hartree) NormRD= 0.0000000000208 SCF= 27 Eeigen=-13036.0265531792757 (Hartree) NormRD= 0.0000000000208 SCF= 28 Eeigen=-13036.0265534105984 (Hartree) NormRD= 0.0000000000207 SCF= 29 Eeigen=-13036.0265536413608 (Hartree) NormRD= 0.0000000000207 SCF= 30 Eeigen=-13036.0265538715612 (Hartree) NormRD= 0.0000000000206 SCF= 31 Eeigen=-13036.0265541011813 (Hartree) NormRD= 0.0000000000206 SCF= 32 Eeigen=-13036.0265543302849 (Hartree) NormRD= 0.0000000000205 SCF= 33 Eeigen=-13036.0265545588081 (Hartree) NormRD= 0.0000000000205 SCF= 34 Eeigen=-13036.0265547867784 (Hartree) NormRD= 0.0000000000204 SCF= 35 Eeigen=-13036.0265550141958 (Hartree) NormRD= 0.0000000000204 SCF= 36 Eeigen=-13036.0265552410692 (Hartree) NormRD= 0.0000000000203 SCF= 37 Eeigen=-13036.0265554674006 (Hartree) NormRD= 0.0000000000203 SCF= 38 Eeigen=-13036.0265556931536 (Hartree) NormRD= 0.0000000000202 SCF= 39 Eeigen=-13036.0265559183918 (Hartree) NormRD= 0.0000000000202 SCF= 40 Eeigen=-13036.0265561430770 (Hartree) NormRD= 0.0000000000201 SCF= 41 Eeigen=-13036.0265563672147 (Hartree) NormRD= 0.0000000000201 SCF= 42 Eeigen=-13036.0265565908066 (Hartree) NormRD= 0.0000000000200 SCF= 43 Eeigen=-13036.0265568138602 (Hartree) NormRD= 0.0000000000200 SCF= 44 Eeigen=-13036.0265570363699 (Hartree) NormRD= 0.0000000000199 SCF= 45 Eeigen=-13036.0265572583612 (Hartree) NormRD= 0.0000000000199 SCF= 46 Eeigen=-13036.0265574797977 (Hartree) NormRD= 0.0000000000198 SCF= 47 Eeigen=-13036.0265577006867 (Hartree) NormRD= 0.0000000000198 SCF= 48 Eeigen=-13036.0265579210518 (Hartree) NormRD= 0.0000000000197 SCF= 49 Eeigen=-13036.0265581408894 (Hartree) NormRD= 0.0000000000197 SCF= 50 Eeigen=-13036.0265583601631 (Hartree) NormRD= 0.0000000000196 SCF= 51 Eeigen=-13036.0265585789439 (Hartree) NormRD= 0.0000000000196 SCF= 52 Eeigen=-13036.0265587971771 (Hartree) NormRD= 0.0000000000195 SCF= 53 Eeigen=-13036.0265590148792 (Hartree) NormRD= 0.0000000000195 SCF= 54 Eeigen=-13036.0265592320775 (Hartree) NormRD= 0.0000000000194 SCF= 55 Eeigen=-13036.0265594487228 (Hartree) NormRD= 0.0000000000194 SCF= 56 Eeigen=-13036.0265596648533 (Hartree) NormRD= 0.0000000000193 SCF= 57 Eeigen=-13036.0265598804690 (Hartree) NormRD= 0.0000000000193 SCF= 58 Eeigen=-13036.0265600955463 (Hartree) NormRD= 0.0000000000192 SCF= 59 Eeigen=-13036.0265603101143 (Hartree) NormRD= 0.0000000000192 SCF= 60 Eeigen=-13036.0265605241511 (Hartree) NormRD= 0.0000000000192 SCF= 61 Eeigen=-13036.0265607376841 (Hartree) NormRD= 0.0000000000191 SCF= 62 Eeigen=-13036.0265609507096 (Hartree) NormRD= 0.0000000000191 SCF= 63 Eeigen=-13036.0265611632040 (Hartree) NormRD= 0.0000000000190 SCF= 64 Eeigen=-13036.0265613751817 (Hartree) NormRD= 0.0000000000190 SCF= 65 Eeigen=-13036.0265615866701 (Hartree) NormRD= 0.0000000000189 SCF= 66 Eeigen=-13036.0265617976202 (Hartree) NormRD= 0.0000000000189 SCF= 67 Eeigen=-13036.0265620080609 (Hartree) NormRD= 0.0000000000188 SCF= 68 Eeigen=-13036.0265622179941 (Hartree) NormRD= 0.0000000000188 SCF= 69 Eeigen=-13036.0265624274234 (Hartree) NormRD= 0.0000000000187 SCF= 70 Eeigen=-13036.0265626363398 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3224.5095666123816 -3224.5095666123816 n= 2 l= 0 -575.5334458756445 -575.5334458756445 n= 2 l= 1 -472.5111674292966 -552.5418597953490 n= 3 l= 0 -137.9984337032644 -137.9984337032644 n= 3 l= 1 -109.8319185988111 -127.6745825613067 n= 3 l= 2 -89.0781699424827 -92.8682537706641 n= 4 l= 0 -31.1592161358276 -31.1592161358276 n= 4 l= 1 -22.3334696550814 -26.7062001926883 n= 4 l= 2 -14.2705871565371 -15.0841378646128 n= 4 l= 3 -4.7059579957476 -4.8886734271957 n= 5 l= 0 -5.2384535176287 -5.2384535176287 n= 5 l= 1 -2.8962147622395 -3.7181109858675 n= 5 l= 2 -0.7197092513940 -0.8134637981679 n= 6 l= 0 -0.4423268490119 -0.4423268490119 n= 6 l= 1 -0.1174604649553 -0.1716159620511 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13036.0265626363398 Ekin = 24707.6616904779912 EHart = 8110.8130190089241 Exc = -381.7955916172108 Eec = -53458.3693748870573 Etot = Ekin + EHart + Exc + Eec Etot = -21021.6902570173515 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.0521291109 0.0521291109 L=0, dif of log deris for semi local = 0.3250676292 0.3250676292 L=1, dif of log deris for all electrons = 20.1053696195 17.8181889797 L=1, dif of log deris for semi local = 92.0110123418 381.5250777308 L=2, dif of log deris for all electrons = 0.0179926154 181846.5311264560 L=2, dif of log deris for semi local = 2.5127152037 513241.9352065184 L=3, dif of log deris for all electrons = 841601.8730264879 0.1479420429 L=3, dif of log deris for semi local = 916893.1898604522 0.0000689578 *********************************************************** ** Core electron densities for PCC ** ***********************************************************