*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 64 max.ocupied.N 6 total.electron 64.0000 valence.electron 18.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.90000 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 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7703.7145479285209 (Hartree) NormRD=82831.8222145268082 SCF= 2 Eeigen=-7502.4772091614122 (Hartree) NormRD=83847.0487920230808 SCF= 3 Eeigen=-7503.6284843839749 (Hartree) NormRD=83669.3093581735593 SCF= 4 Eeigen=-7814.1364709441732 (Hartree) NormRD=28020.1892482509502 SCF= 5 Eeigen=-7728.4021615462516 (Hartree) NormRD=9119.9932404225819 SCF= 6 Eeigen=-7363.9933316947481 (Hartree) NormRD=3107.1042901326837 SCF= 7 Eeigen=-6803.1663620670042 (Hartree) NormRD=1029.5938241017036 SCF= 8 Eeigen=-6989.8291752156183 (Hartree) NormRD=332.0895045024457 SCF= 9 Eeigen=-6925.4228996025495 (Hartree) NormRD=116.8018778387793 SCF= 10 Eeigen=-6922.2275866361288 (Hartree) NormRD= 40.3489859654484 SCF= 11 Eeigen=-6910.3241059766933 (Hartree) NormRD= 14.1286211233282 SCF= 12 Eeigen=-6907.1362527455030 (Hartree) NormRD= 4.9581567043090 SCF= 13 Eeigen=-6906.6094725511211 (Hartree) NormRD= 1.7425953402070 SCF= 14 Eeigen=-6906.1742125102573 (Hartree) NormRD= 0.6135249773740 SCF= 15 Eeigen=-6905.9621834538939 (Hartree) NormRD= 0.2162446263673 SCF= 16 Eeigen=-6905.8305263672619 (Hartree) NormRD= 0.0762810053236 SCF= 17 Eeigen=-6905.7514652277287 (Hartree) NormRD= 0.0269269812984 SCF= 18 Eeigen=-6905.7029158115220 (Hartree) NormRD= 0.0095102923169 SCF= 19 Eeigen=-6905.6731399580267 (Hartree) NormRD= 0.0033604231976 SCF= 20 Eeigen=-6905.6548379851274 (Hartree) NormRD= 0.0011879065471 SCF= 21 Eeigen=-6905.6438145812972 (Hartree) NormRD= 0.0004200273021 SCF= 22 Eeigen=-6905.6369638341894 (Hartree) NormRD= 0.0001485523853 SCF= 23 Eeigen=-6905.6328255485150 (Hartree) NormRD= 0.0000525500211 SCF= 24 Eeigen=-6905.6303149160012 (Hartree) NormRD= 0.0000185925325 SCF= 25 Eeigen=-6905.6287994596987 (Hartree) NormRD= 0.0000065790340 SCF= 26 Eeigen=-6905.6278865114155 (Hartree) NormRD= 0.0000023282550 SCF= 27 Eeigen=-6905.6273379665126 (Hartree) NormRD= 0.0000008240104 SCF= 28 Eeigen=-6905.6270090762582 (Hartree) NormRD= 0.0000002916512 SCF= 29 Eeigen=-6905.6268256424919 (Hartree) NormRD= 0.0000001032331 SCF= 30 Eeigen=-6905.6267022912725 (Hartree) NormRD= 0.0000000365382 SCF= 31 Eeigen=-6905.6266266270432 (Hartree) NormRD= 0.0000000129324 SCF= 32 Eeigen=-6905.6265841104268 (Hartree) NormRD= 0.0000000045775 SCF= 33 Eeigen=-6905.6265587106718 (Hartree) NormRD= 0.0000000016202 SCF= 34 Eeigen=-6905.6265437999828 (Hartree) NormRD= 0.0000000005734 SCF= 35 Eeigen=-6905.6265350240201 (Hartree) NormRD= 0.0000000002030 SCF= 36 Eeigen=-6905.6265320437124 (Hartree) NormRD= 0.0000000001196 SCF= 37 Eeigen=-6905.6265315948212 (Hartree) NormRD= 0.0000000001086 SCF= 38 Eeigen=-6905.6265315228593 (Hartree) NormRD= 0.0000000001074 SCF= 39 Eeigen=-6905.6265315121527 (Hartree) NormRD= 0.0000000001072 SCF= 40 Eeigen=-6905.6265315065839 (Hartree) NormRD= 0.0000000001069 SCF= 41 Eeigen=-6905.6265314949660 (Hartree) NormRD= 0.0000000001067 SCF= 42 Eeigen=-6905.6265314934244 (Hartree) NormRD= 0.0000000001065 SCF= 43 Eeigen=-6905.6265314754091 (Hartree) NormRD= 0.0000000001063 SCF= 44 Eeigen=-6905.6265314654001 (Hartree) NormRD= 0.0000000001061 SCF= 45 Eeigen=-6905.6265314674793 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1809.5905625981563 -1809.5905625981563 n= 2 l= 0 -297.3019546463586 -297.3019546463586 n= 2 l= 1 -257.2566733159642 -281.9523819992143 n= 3 l= 0 -67.1025747887884 -67.1025747887884 n= 3 l= 1 -55.5915058145521 -60.7748925901352 n= 3 l= 2 -43.0755097840087 -44.1643330065658 n= 4 l= 0 -13.3682961417759 -13.3682961417759 n= 4 l= 1 -9.7303163781314 -10.8752468293900 n= 4 l= 2 -5.2662228372515 -5.4669322671657 n= 4 l= 3 -0.3071297104335 -0.3363196099123 n= 5 l= 0 -1.8043806586843 -1.8043806586843 n= 5 l= 1 -0.9566364263394 -1.1140330769553 n= 5 l= 2 -0.0967165068678 -0.1060015492632 n= 6 l= 0 -0.1587566918363 -0.1587566918363 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6905.6265314674793 Ekin = 12175.7248576148722 EHart = 4386.2100055024321 Exc = -184.1772342142147 Eec = -27620.4314728993086 Etot = Ekin + EHart + Exc + Eec Etot = -11242.6738439962191 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 3911.1482044743 3911.1482044743 L=0, dif of log deris for semi local = 4067.5439313849 4067.5439313849 L=1, dif of log deris for all electrons = 1166.2876093188 2196.5721621485 L=1, dif of log deris for semi local = 32107.3730932325 62.4711138812 L=2, dif of log deris for all electrons = 2.7448858282 170.1165696690 L=2, dif of log deris for semi local = 0.5929100387 9.1932934040 L=3, dif of log deris for all electrons = 1166.3653011557 828.2317720628 L=3, dif of log deris for semi local = 327.3566389819 344.8208278598 *********************************************************** ** Core electron densities for PCC ** ***********************************************************