*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4226.3891261159397 (Hartree) NormRD=27676.8949550838261 SCF= 2 Eeigen=-4161.1607823270297 (Hartree) NormRD=28172.4742206594165 SCF= 3 Eeigen=-4161.7918313680766 (Hartree) NormRD=28112.8877781947012 SCF= 4 Eeigen=-4283.3316444219299 (Hartree) NormRD=9407.2379195229205 SCF= 5 Eeigen=-4190.8375348596110 (Hartree) NormRD=3361.7641148767070 SCF= 6 Eeigen=-3636.8611506093230 (Hartree) NormRD=1112.9818883109149 SCF= 7 Eeigen=-3544.8045418486990 (Hartree) NormRD=420.2257440400099 SCF= 8 Eeigen=-3674.1847669429094 (Hartree) NormRD=118.7643231784400 SCF= 9 Eeigen=-3696.1290644325904 (Hartree) NormRD= 39.5728787262207 SCF= 10 Eeigen=-3720.4545306746804 (Hartree) NormRD= 14.4923158490344 SCF= 11 Eeigen=-3699.6227797173474 (Hartree) NormRD= 4.8356198631778 SCF= 12 Eeigen=-3697.6187815754033 (Hartree) NormRD= 1.6815108883006 SCF= 13 Eeigen=-3697.9920297076001 (Hartree) NormRD= 0.5902246704179 SCF= 14 Eeigen=-3698.3062889059984 (Hartree) NormRD= 0.2079171302900 SCF= 15 Eeigen=-3698.4599350470353 (Hartree) NormRD= 0.0733456637673 SCF= 16 Eeigen=-3698.5281204931734 (Hartree) NormRD= 0.0258967912199 SCF= 17 Eeigen=-3698.5561785646710 (Hartree) NormRD= 0.0091424224279 SCF= 18 Eeigen=-3698.5667349388114 (Hartree) NormRD= 0.0032278874524 SCF= 19 Eeigen=-3698.5699073618484 (Hartree) NormRD= 0.0011397198829 SCF= 20 Eeigen=-3698.5702423414800 (Hartree) NormRD= 0.0004024374869 SCF= 21 Eeigen=-3698.5696518591490 (Hartree) NormRD= 0.0001421088408 SCF= 22 Eeigen=-3698.5689029602327 (Hartree) NormRD= 0.0000501845128 SCF= 23 Eeigen=-3698.5682687838566 (Hartree) NormRD= 0.0000177234671 SCF= 24 Eeigen=-3698.5677696021612 (Hartree) NormRD= 0.0000062595865 SCF= 25 Eeigen=-3698.5674242391710 (Hartree) NormRD= 0.0000022109349 SCF= 26 Eeigen=-3698.5672053119279 (Hartree) NormRD= 0.0000007809947 SCF= 27 Eeigen=-3698.5670423501037 (Hartree) NormRD= 0.0000002758630 SCF= 28 Eeigen=-3698.5669686003043 (Hartree) NormRD= 0.0000000974710 SCF= 29 Eeigen=-3698.5668989871278 (Hartree) NormRD= 0.0000000344270 SCF= 30 Eeigen=-3698.5668591937465 (Hartree) NormRD= 0.0000000121629 SCF= 31 Eeigen=-3698.5668214374905 (Hartree) NormRD= 0.0000000042947 SCF= 32 Eeigen=-3698.5668038273825 (Hartree) NormRD= 0.0000000015173 SCF= 33 Eeigen=-3698.5668070694978 (Hartree) NormRD= 0.0000000005371 SCF= 34 Eeigen=-3698.5667903655449 (Hartree) NormRD= 0.0000000001891 SCF= 35 Eeigen=-3698.5667947169200 (Hartree) NormRD= 0.0000000001160 SCF= 36 Eeigen=-3698.5667937597582 (Hartree) NormRD= 0.0000000001066 SCF= 37 Eeigen=-3698.5667936555064 (Hartree) NormRD= 0.0000000001056 SCF= 38 Eeigen=-3698.5667936094196 (Hartree) NormRD= 0.0000000001054 SCF= 39 Eeigen=-3698.5667935940728 (Hartree) NormRD= 0.0000000001052 SCF= 40 Eeigen=-3698.5667935720858 (Hartree) NormRD= 0.0000000001050 SCF= 41 Eeigen=-3698.5667935412039 (Hartree) NormRD= 0.0000000001047 SCF= 42 Eeigen=-3698.5667935237389 (Hartree) NormRD= 0.0000000001045 SCF= 43 Eeigen=-3698.5667934976173 (Hartree) NormRD= 0.0000000001043 SCF= 44 Eeigen=-3698.5667934801340 (Hartree) NormRD= 0.0000000001041 SCF= 45 Eeigen=-3698.5667934364542 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1047.4443122047060 -1047.4443122047060 n= 2 l= 0 -157.8253274461989 -157.8253274461989 n= 2 l= 1 -138.6184347821786 -146.6950926551105 n= 3 l= 0 -30.5495794412763 -30.5495794412763 n= 3 l= 1 -24.9185161181705 -26.4829041783602 n= 3 l= 2 -17.4866307501969 -17.8031501257086 n= 4 l= 0 -4.8262963475946 -4.8262963475946 n= 4 l= 1 -3.1712672659718 -3.4560262509818 n= 4 l= 2 -0.9532588574985 -0.9907950769799 n= 5 l= 0 -0.3913416045910 -0.3913416045910 n= 5 l= 1 -0.1401628923636 -0.1570186511175 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3698.5667934364542 Ekin = 6441.0196262496693 EHart = 2486.3136365552841 Exc = -124.9230346663039 Eec = -14953.2236674966880 Etot = Ekin + EHart + Exc + Eec Etot = -6150.8134393580385 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 21892.2011624348 21892.2011624348 L=0, dif of log deris for semi local = 23290.0886806242 23290.0886806242 L=1, dif of log deris for all electrons = 221.4154452036 298.2621166473 L=1, dif of log deris for semi local = 354.9394650589 859.0560582727 L=2, dif of log deris for all electrons = 1142.2864851897 9030.6542430465 L=2, dif of log deris for semi local = 13004.1843469487 4065.9587563341 L=3, dif of log deris for all electrons = 1165.0175679455 1089.5203211690 L=3, dif of log deris for semi local = 996.9164834709 4515.3395405147 *********************************************************** ** Core electron densities for PCC ** ***********************************************************