*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O0 Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.01000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.5348362043318 (Hartree) NormRD= 0.0032507373430 SCF= 2 Eeigen=-39.5918065250810 (Hartree) NormRD= 0.0796200145813 SCF= 3 Eeigen=-39.5919914166092 (Hartree) NormRD= 0.0794438795730 SCF= 4 Eeigen=-39.6289062732644 (Hartree) NormRD= 0.0481698775664 SCF= 5 Eeigen=-39.6553481837722 (Hartree) NormRD= 0.0292289802662 SCF= 6 Eeigen=-39.6746657834262 (Hartree) NormRD= 0.0177465754682 SCF= 7 Eeigen=-39.6890125371978 (Hartree) NormRD= 0.0107787546769 SCF= 8 Eeigen=-39.6998023784424 (Hartree) NormRD= 0.0065488169592 SCF= 9 Eeigen=-39.7079961025769 (Hartree) NormRD= 0.0039798881949 SCF= 10 Eeigen=-39.7142632447331 (Hartree) NormRD= 0.0024192167241 SCF= 11 Eeigen=-39.7190815791714 (Hartree) NormRD= 0.0014708453378 SCF= 12 Eeigen=-39.7228015200419 (Hartree) NormRD= 0.0008943944190 SCF= 13 Eeigen=-39.7256801497222 (Hartree) NormRD= 0.0005439525785 SCF= 14 Eeigen=-39.7279121350076 (Hartree) NormRD= 0.0003308686615 SCF= 15 Eeigen=-39.7296489506441 (Hartree) NormRD= 0.0002012875111 SCF= 16 Eeigen=-39.7309945440873 (Hartree) NormRD= 0.0001224731061 SCF= 17 Eeigen=-39.7320417615834 (Hartree) NormRD= 0.0000745288616 SCF= 18 Eeigen=-39.7328568931987 (Hartree) NormRD= 0.0000453594793 SCF= 19 Eeigen=-39.7334914894088 (Hartree) NormRD= 0.0000276103214 SCF= 20 Eeigen=-39.7339856232278 (Hartree) NormRD= 0.0000168087263 SCF= 21 Eeigen=-39.7343704384093 (Hartree) NormRD= 0.0000102343042 SCF= 22 Eeigen=-39.7346701485507 (Hartree) NormRD= 0.0000062322138 SCF= 23 Eeigen=-39.7349035897057 (Hartree) NormRD= 0.0000037956597 SCF= 24 Eeigen=-39.7350854215675 (Hartree) NormRD= 0.0000023120305 SCF= 25 Eeigen=-39.7352270567004 (Hartree) NormRD= 0.0000014085157 SCF= 26 Eeigen=-39.7353373823423 (Hartree) NormRD= 0.0000008582073 SCF= 27 Eeigen=-39.7354233195719 (Hartree) NormRD= 0.0000005229807 SCF= 28 Eeigen=-39.7354902592638 (Hartree) NormRD= 0.0000003187444 SCF= 29 Eeigen=-39.7355424002808 (Hartree) NormRD= 0.0000001942959 SCF= 30 Eeigen=-39.7355830136665 (Hartree) NormRD= 0.0000001184539 SCF= 31 Eeigen=-39.7356146475753 (Hartree) NormRD= 0.0000000722271 SCF= 32 Eeigen=-39.7356392861512 (Hartree) NormRD= 0.0000000440471 SCF= 33 Eeigen=-39.7356584761059 (Hartree) NormRD= 0.0000000268658 SCF= 34 Eeigen=-39.7356734220212 (Hartree) NormRD= 0.0000000163889 SCF= 35 Eeigen=-39.7356850618355 (Hartree) NormRD= 0.0000000099993 SCF= 36 Eeigen=-39.7356941267784 (Hartree) NormRD= 0.0000000061018 SCF= 37 Eeigen=-39.7357011862633 (Hartree) NormRD= 0.0000000037240 SCF= 38 Eeigen=-39.7357066837039 (Hartree) NormRD= 0.0000000022732 SCF= 39 Eeigen=-39.7357109644726 (Hartree) NormRD= 0.0000000013878 SCF= 40 Eeigen=-39.7357142975065 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -18.2972186755850 -18.2972186755850 n= 2 l= 0 -0.8596251786552 -0.8596251786552 n= 2 l= 1 -0.3548196517965 -0.3561936427165 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -39.7357142975065 Ekin = 72.0866592653421 EHart = 36.2541215626260 Exc = -7.3651268923818 Eec = -175.1904903878980 Etot = Ekin + EHart + Exc + Eec Etot = -74.2148364523118 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.4695565060 0.4695565060 L=0, dif of log deris for semi local = 0.1725303970 0.1725303970 L=1, dif of log deris for all electrons = 7.5625801294 4.9285287352 L=1, dif of log deris for semi local = 15.5282010242 17.9151832936