*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name O_PBE19_1s Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile O_PBE19_1s # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 8 max.occupied.N 2 total.electron 8.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK 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 0.42 # default=smallest_cutoff_vps local.origin.ratio 5.00 # 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 off # ON|OFF pcc.ratio 0.15 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 2000 # 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=-49.4950106946571 (Hartree) NormRD= 10.6674278713690 SCF= 2 Eeigen=-49.9911708104563 (Hartree) NormRD= 10.7538372495514 SCF= 3 Eeigen=-49.9768662289265 (Hartree) NormRD= 10.7308426663018 SCF= 4 Eeigen=-39.9823000643870 (Hartree) NormRD= 3.1063580242212 SCF= 5 Eeigen=-33.9383941957143 (Hartree) NormRD= 0.3927088240373 SCF= 6 Eeigen=-32.6308105725194 (Hartree) NormRD= 0.0232202590373 SCF= 7 Eeigen=-32.0082501503686 (Hartree) NormRD= 0.0014863527017 SCF= 8 Eeigen=-32.1152127165415 (Hartree) NormRD= 0.0004250532136 SCF= 9 Eeigen=-31.9605644869510 (Hartree) NormRD= 0.0002213748994 SCF= 10 Eeigen=-32.0713728543811 (Hartree) NormRD= 0.0001462868716 SCF= 11 Eeigen=-31.9802683458051 (Hartree) NormRD= 0.0000924616370 SCF= 12 Eeigen=-32.0526073373832 (Hartree) NormRD= 0.0000593654947 SCF= 13 Eeigen=-31.9945858230020 (Hartree) NormRD= 0.0000379558663 SCF= 14 Eeigen=-32.0409376560001 (Hartree) NormRD= 0.0000242950729 SCF= 15 Eeigen=-32.0038239594314 (Hartree) NormRD= 0.0000155466800 SCF= 16 Eeigen=-32.0334930072976 (Hartree) NormRD= 0.0000099490146 SCF= 17 Eeigen=-32.0097458965562 (Hartree) NormRD= 0.0000063668486 SCF= 18 Eeigen=-32.0287344923969 (Hartree) NormRD= 0.0000040743873 SCF= 19 Eeigen=-32.0135390230285 (Hartree) NormRD= 0.0000026073962 SCF= 20 Eeigen=-32.0256914887851 (Hartree) NormRD= 0.0000016685758 SCF= 21 Eeigen=-32.0159677898450 (Hartree) NormRD= 0.0000010677994 SCF= 22 Eeigen=-32.0237450249373 (Hartree) NormRD= 0.0000006833286 SCF= 23 Eeigen=-32.0175226286258 (Hartree) NormRD= 0.0000004372930 SCF= 24 Eeigen=-32.0224997606403 (Hartree) NormRD= 0.0000002798421 SCF= 25 Eeigen=-32.0185178691492 (Hartree) NormRD= 0.0000001790835 SCF= 26 Eeigen=-32.0217030102642 (Hartree) NormRD= 0.0000001146031 SCF= 27 Eeigen=-32.0191548617073 (Hartree) NormRD= 0.0000000733396 SCF= 28 Eeigen=-32.0211931957777 (Hartree) NormRD= 0.0000000469332 SCF= 29 Eeigen=-32.0195625397124 (Hartree) NormRD= 0.0000000300346 SCF= 30 Eeigen=-32.0208669682949 (Hartree) NormRD= 0.0000000192204 SCF= 31 Eeigen=-32.0198234466159 (Hartree) NormRD= 0.0000000123000 SCF= 32 Eeigen=-32.0206582112398 (Hartree) NormRD= 0.0000000078713 SCF= 33 Eeigen=-32.0199904188051 (Hartree) NormRD= 0.0000000050372 SCF= 34 Eeigen=-32.0205246225640 (Hartree) NormRD= 0.0000000032235 SCF= 35 Eeigen=-32.0200972743740 (Hartree) NormRD= 0.0000000020629 SCF= 36 Eeigen=-32.0204391351315 (Hartree) NormRD= 0.0000000013201 SCF= 37 Eeigen=-32.0201656568638 (Hartree) NormRD= 0.0000000008448 SCF= 38 Eeigen=-32.0203844287822 (Hartree) NormRD= 0.0000000005406 SCF= 39 Eeigen=-32.0202365794646 (Hartree) NormRD= 0.0000000001465 SCF= 40 Eeigen=-32.0202781923750 (Hartree) NormRD= 0.0000000000046 SCF= 41 Eeigen=-32.0202792771856 (Hartree) NormRD= 0.0000000000036 SCF= 42 Eeigen=-32.0202792950362 (Hartree) NormRD= 0.0000000000036 SCF= 43 Eeigen=-32.0202793128178 (Hartree) NormRD= 0.0000000000036 SCF= 44 Eeigen=-32.0202793305599 (Hartree) NormRD= 0.0000000000035 SCF= 45 Eeigen=-32.0202793482619 (Hartree) NormRD= 0.0000000000035 SCF= 46 Eeigen=-32.0202793659236 (Hartree) NormRD= 0.0000000000035 SCF= 47 Eeigen=-32.0202793835457 (Hartree) NormRD= 0.0000000000035 SCF= 48 Eeigen=-32.0202794011280 (Hartree) NormRD= 0.0000000000035 SCF= 49 Eeigen=-32.0202794186716 (Hartree) NormRD= 0.0000000000035 SCF= 50 Eeigen=-32.0202794361753 (Hartree) NormRD= 0.0000000000034 SCF= 51 Eeigen=-32.0202794536395 (Hartree) NormRD= 0.0000000000034 SCF= 52 Eeigen=-32.0202794710643 (Hartree) NormRD= 0.0000000000034 SCF= 53 Eeigen=-32.0202794884499 (Hartree) NormRD= 0.0000000000034 SCF= 54 Eeigen=-32.0202795057962 (Hartree) NormRD= 0.0000000000034 SCF= 55 Eeigen=-32.0202795231039 (Hartree) NormRD= 0.0000000000034 SCF= 56 Eeigen=-32.0202795403727 (Hartree) NormRD= 0.0000000000034 SCF= 57 Eeigen=-32.0202795576024 (Hartree) NormRD= 0.0000000000033 SCF= 58 Eeigen=-32.0202795747934 (Hartree) NormRD= 0.0000000000033 SCF= 59 Eeigen=-32.0202795919458 (Hartree) NormRD= 0.0000000000033 SCF= 60 Eeigen=-32.0202796090595 (Hartree) NormRD= 0.0000000000033 SCF= 61 Eeigen=-32.0202796261346 (Hartree) NormRD= 0.0000000000033 SCF= 62 Eeigen=-32.0202796431715 (Hartree) NormRD= 0.0000000000033 SCF= 63 Eeigen=-32.0202796601695 (Hartree) NormRD= 0.0000000000032 SCF= 64 Eeigen=-32.0202796771293 (Hartree) NormRD= 0.0000000000032 SCF= 65 Eeigen=-32.0202796940515 (Hartree) NormRD= 0.0000000000032 SCF= 66 Eeigen=-32.0202797109358 (Hartree) NormRD= 0.0000000000032 SCF= 67 Eeigen=-32.0202797277819 (Hartree) NormRD= 0.0000000000032 SCF= 68 Eeigen=-32.0202797445900 (Hartree) NormRD= 0.0000000000032 SCF= 69 Eeigen=-32.0202797613600 (Hartree) NormRD= 0.0000000000032 SCF= 70 Eeigen=-32.0202797780928 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -20.2564029070828 -20.2564029070828 n= 2 l= 0 -0.9385380117212 -0.9385380117212 n= 2 l= 1 -0.3872826239793 -0.3890693290421 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -32.0202797780928 Ekin = 63.3095040578278 EHart = 33.5132270384383 Exc = -7.2947395692196 Eec = -152.9862188286447 Etot = Ekin + EHart + Exc + Eec Etot = -63.4582273015982 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 103.0643478282 103.0643478282 L=0, dif of log deris for semi local = 414.4662360939 414.4662360939 L=1, dif of log deris for all electrons = 3.1381441093 12.4477228280 L=1, dif of log deris for semi local = 0.5274716718 1.8706984127 L=2, dif of log deris for all electrons = 0.0000008132 0.0000010986 L=2, dif of log deris for semi local = 0.0000002039 0.0000001878