*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Be2_5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 4 max.ocupied.N 2 total.electron 4.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 6500 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 1.20000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.12000 pcc.ratio.origin 10.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 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= -7.9252025448995 (Hartree) NormRD= 0.0013072269238 SCF= 2 Eeigen= -8.0282366018362 (Hartree) NormRD= 0.0015817701363 SCF= 3 Eeigen= -8.0279520625850 (Hartree) NormRD= 0.0015784861453 SCF= 4 Eeigen= -7.8909077415397 (Hartree) NormRD= 0.0004099874451 SCF= 5 Eeigen= -7.8162709955151 (Hartree) NormRD= 0.0000521974790 SCF= 6 Eeigen= -7.7990595182467 (Hartree) NormRD= 0.0000029146762 SCF= 7 Eeigen= -7.7970516906144 (Hartree) NormRD= 0.0000000856440 SCF= 8 Eeigen= -7.7967877949889 (Hartree) NormRD= 0.0005078617252 SCF= 9 Eeigen= -7.7967524074582 (Hartree) NormRD= 0.0005053763551 SCF= 10 Eeigen= -7.7896710840590 (Hartree) NormRD= 0.0002956818024 SCF= 11 Eeigen= -7.7819179208474 (Hartree) NormRD= 0.0000963588022 SCF= 12 Eeigen= -7.7712775825724 (Hartree) NormRD= 0.0000071591368 SCF= 13 Eeigen= -7.7712218963053 (Hartree) NormRD= 0.0000003254725 SCF= 14 Eeigen= -7.7715377610420 (Hartree) NormRD= 0.0005293574451 SCF= 15 Eeigen= -7.7715737928049 (Hartree) NormRD= 0.0005282629161 SCF= 16 Eeigen= -7.7889794959221 (Hartree) NormRD= 0.0001323655210 SCF= 17 Eeigen= -7.7967587511271 (Hartree) NormRD= 0.0003532783395 SCF= 18 Eeigen= -7.7906741395022 (Hartree) NormRD= 0.0002387551367 SCF= 19 Eeigen= -7.7763279330994 (Hartree) NormRD= 0.0000493508726 SCF= 20 Eeigen= -7.7714473034176 (Hartree) NormRD= 0.0000049796004 SCF= 21 Eeigen= -7.7712884581707 (Hartree) NormRD= 0.0000002898949 SCF= 22 Eeigen= -7.7715703428979 (Hartree) NormRD= 0.0005294188821 SCF= 23 Eeigen= -7.7716063381984 (Hartree) NormRD= 0.0005283228665 SCF= 24 Eeigen= -7.7889719239927 (Hartree) NormRD= 0.0001327130414 SCF= 25 Eeigen= -7.7967567690963 (Hartree) NormRD= 0.0003529823234 SCF= 26 Eeigen= -7.7906600451240 (Hartree) NormRD= 0.0002383359984 SCF= 27 Eeigen= -7.7763219541953 (Hartree) NormRD= 0.0000492404198 SCF= 28 Eeigen= -7.7714471394768 (Hartree) NormRD= 0.0000049668093 SCF= 29 Eeigen= -7.7712889074184 (Hartree) NormRD= 0.0000002890741 SCF= 30 Eeigen= -7.7715704846026 (Hartree) NormRD= 0.0005294255862 SCF= 31 Eeigen= -7.7716064797686 (Hartree) NormRD= 0.0005283295567 SCF= 32 Eeigen= -7.7889720000781 (Hartree) NormRD= 0.0001327147949 SCF= 33 Eeigen= -7.7967567996656 (Hartree) NormRD= 0.0003529814161 SCF= 34 Eeigen= -7.7906599994658 (Hartree) NormRD= 0.0002383341799 SCF= 35 Eeigen= -7.7763219305117 (Hartree) NormRD= 0.0000492399135 SCF= 36 Eeigen= -7.7714471391831 (Hartree) NormRD= 0.0000049667493 SCF= 37 Eeigen= -7.7712889096072 (Hartree) NormRD= 0.0000002890702 SCF= 38 Eeigen= -7.7715704852875 (Hartree) NormRD= 0.0005294256183 SCF= 39 Eeigen= -7.7716064804529 (Hartree) NormRD= 0.0005283295886 SCF= 40 Eeigen= -7.7889719993636 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3.8080324186642 n= 2 l= 0 -0.1599230683431 n= 2 l= 1 -0.0129840936921 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7.7889719993636 Ekin = 14.4008988490368 EHart = 7.2811995794963 Exc = -2.5382833347810 Eec = -33.4146410468940 Etot = Ekin + EHart + Exc + Eec Etot = -14.2708259531419 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.15890138020619 l mu 0 1 0.46766955612041 l mu 0 2 1.44587662305684 l mu 0 3 2.71795177276667 l mu 0 4 4.23421176395967 l mu 1 0 -0.01148492718675 l mu 1 1 0.52916063301571 l mu 1 2 1.44164989737049 l mu 1 3 2.72754167819342 l mu 1 4 4.38817648984770 l mu 2 0 0.36450125171195 l mu 2 1 1.14093208478640 l mu 2 2 2.31463623752045 l mu 2 3 3.87525760013333 l mu 2 4 5.79780990797079 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5