*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Gd10.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO 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 2.485 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 1.20000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 10.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 800 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7655.1041704803019 (Hartree) NormRD=83414.7335024716886 SCF= 2 Eeigen=-7470.8086566156298 (Hartree) NormRD=84460.0121192777297 SCF= 3 Eeigen=-7472.3938361281698 (Hartree) NormRD=84281.5218137236079 SCF= 4 Eeigen=-7799.3094893571679 (Hartree) NormRD=20673.1529701444852 SCF= 5 Eeigen=-7603.2641644887008 (Hartree) NormRD=4614.2021836045205 SCF= 6 Eeigen=-6722.8751293109690 (Hartree) NormRD=1710.3497198162447 SCF= 7 Eeigen=-7006.3219947651451 (Hartree) NormRD=227.5059178403495 SCF= 8 Eeigen=-6873.8613366578038 (Hartree) NormRD= 54.4959333846319 SCF= 9 Eeigen=-6901.8188926328512 (Hartree) NormRD= 13.1883291358236 SCF= 10 Eeigen=-6884.5420247480297 (Hartree) NormRD= 3.1399197470783 SCF= 11 Eeigen=-6881.0269903797534 (Hartree) NormRD= 0.7638163259485 SCF= 12 Eeigen=-6882.1502275368393 (Hartree) NormRD= 0.1866502029888 SCF= 13 Eeigen=-6881.3936304495883 (Hartree) NormRD= 0.0453536706056 SCF= 14 Eeigen=-6881.5786277712750 (Hartree) NormRD= 0.0111042254398 SCF= 15 Eeigen=-6881.4048942759600 (Hartree) NormRD= 0.0026967851643 SCF= 16 Eeigen=-6881.4333541532624 (Hartree) NormRD= 0.0006604788448 SCF= 17 Eeigen=-6881.3938101774856 (Hartree) NormRD= 0.0001604372316 SCF= 18 Eeigen=-6881.3978491492171 (Hartree) NormRD= 0.0000392926422 SCF= 19 Eeigen=-6881.3889523260841 (Hartree) NormRD= 0.0000095489252 SCF= 20 Eeigen=-6881.3893544583389 (Hartree) NormRD= 0.0000023380686 SCF= 21 Eeigen=-6881.3873899047185 (Hartree) NormRD= 0.0000005685385 SCF= 22 Eeigen=-6881.3873701859120 (Hartree) NormRD= 0.0000001390951 SCF= 23 Eeigen=-6881.3870773052640 (Hartree) NormRD= 0.0000000339336 SCF= 24 Eeigen=-6881.3868346759873 (Hartree) NormRD= 0.0000000082562 SCF= 25 Eeigen=-6881.3868237321467 (Hartree) NormRD= 0.0000000020202 SCF= 26 Eeigen=-6881.3867715960196 (Hartree) NormRD= 0.0000000004914 SCF= 27 Eeigen=-6881.3867672084598 (Hartree) NormRD= 0.0000000001202 SCF= 28 Eeigen=-6881.3867613753191 (Hartree) NormRD= 0.0000000000678 SCF= 29 Eeigen=-6881.3867609906920 (Hartree) NormRD= 0.0000000000638 SCF= 30 Eeigen=-6881.3867609726021 (Hartree) NormRD= 0.0000000000635 SCF= 31 Eeigen=-6881.3867609483987 (Hartree) NormRD= 0.0000000000634 SCF= 32 Eeigen=-6881.3867609262361 (Hartree) NormRD= 0.0000000000633 SCF= 33 Eeigen=-6881.3867609270310 (Hartree) NormRD= 0.0000000000631 SCF= 34 Eeigen=-6881.3867609070276 (Hartree) NormRD= 0.0000000000630 SCF= 35 Eeigen=-6881.3867608853388 (Hartree) NormRD= 0.0000000000629 SCF= 36 Eeigen=-6881.3867608630235 (Hartree) NormRD= 0.0000000000628 SCF= 37 Eeigen=-6881.3867608606497 (Hartree) NormRD= 0.0000000000626 SCF= 38 Eeigen=-6881.3867608336323 (Hartree) NormRD= 0.0000000000625 SCF= 39 Eeigen=-6881.3867608395849 (Hartree) NormRD= 0.0000000000624 SCF= 40 Eeigen=-6881.3867607976135 (Hartree) NormRD= 0.0000000000622 SCF= 41 Eeigen=-6881.3867607698439 (Hartree) NormRD= 0.0000000000621 SCF= 42 Eeigen=-6881.3867607495631 (Hartree) NormRD= 0.0000000000620 SCF= 43 Eeigen=-6881.3867607496986 (Hartree) NormRD= 0.0000000000619 SCF= 44 Eeigen=-6881.3867607326620 (Hartree) NormRD= 0.0000000000617 SCF= 45 Eeigen=-6881.3867607252096 (Hartree) NormRD= 0.0000000000616 SCF= 46 Eeigen=-6881.3867606863378 (Hartree) NormRD= 0.0000000000615 SCF= 47 Eeigen=-6881.3867606570602 (Hartree) NormRD= 0.0000000000614 SCF= 48 Eeigen=-6881.3867606734002 (Hartree) NormRD= 0.0000000000612 SCF= 49 Eeigen=-6881.3867606961512 (Hartree) NormRD= 0.0000000000611 SCF= 50 Eeigen=-6881.3867606906015 (Hartree) NormRD= 0.0000000000610 SCF= 51 Eeigen=-6881.3867607047687 (Hartree) NormRD= 0.0000000000609 SCF= 52 Eeigen=-6881.3867606752101 (Hartree) NormRD= 0.0000000000608 SCF= 53 Eeigen=-6881.3867606843378 (Hartree) NormRD= 0.0000000000606 SCF= 54 Eeigen=-6881.3867606643216 (Hartree) NormRD= 0.0000000000605 SCF= 55 Eeigen=-6881.3867606358235 (Hartree) NormRD= 0.0000000000604 SCF= 56 Eeigen=-6881.3867606167078 (Hartree) NormRD= 0.0000000000603 SCF= 57 Eeigen=-6881.3867605844634 (Hartree) NormRD= 0.0000000000601 SCF= 58 Eeigen=-6881.3867605610867 (Hartree) NormRD= 0.0000000000600 SCF= 59 Eeigen=-6881.3867605509167 (Hartree) NormRD= 0.0000000000599 SCF= 60 Eeigen=-6881.3867605776168 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1812.3503060081025 n= 2 l= 0 -298.0551002085580 n= 2 l= 1 -265.2816768738918 n= 3 l= 0 -67.3034457783094 n= 3 l= 1 -57.2884788494678 n= 3 l= 2 -43.6936571916098 n= 4 l= 0 -13.4209433031110 n= 4 l= 1 -10.1021110858641 n= 4 l= 2 -5.3757793244067 n= 4 l= 3 -0.3366575557585 n= 5 l= 0 -1.8107541126060 n= 5 l= 1 -1.0029751007696 n= 5 l= 2 -0.0959820810781 n= 6 l= 0 -0.1536300823653 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6881.3867605776168 Ekin = 11973.4872819631710 EHart = 4366.8469645591704 Exc = -183.8805100209189 Eec = -27355.6502584869668 Etot = Ekin + EHart + Exc + Eec Etot = -11199.1965219855447 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.80805453331906 l mu 0 1 -0.15421877542449 l mu 0 2 0.08141686862802 l mu 0 3 0.40721873539118 l mu 0 4 0.86701502272187 l mu 1 0 -0.99840056434343 l mu 1 1 -0.04385195276655 l mu 1 2 0.17139605849939 l mu 1 3 0.52537177872228 l mu 1 4 1.00571827097579 l mu 2 0 -0.09454664974244 l mu 2 1 0.09809071536252 l mu 2 2 0.36785589181232 l mu 2 3 0.76445514367823 l mu 2 4 1.27929920240184 l mu 3 0 -0.32341401940095 l mu 3 1 0.14529745892327 l mu 3 2 0.38398994140227 l mu 3 3 0.72625426374386 l mu 3 4 1.17261833544275 l mu 4 0 0.25543101820276 l mu 4 1 0.56878341228232 l mu 4 2 0.97589034497180 l mu 4 3 1.47857076979030 l mu 4 4 2.07664452671667 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5