*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.10000 local.origin.ratio 2.00000 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 0.31000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-152.2983818477433 (Hartree) NormRD= 11.9071775919748 SCF= 2 Eeigen=-152.2511257823017 (Hartree) NormRD= 11.6338859896544 SCF= 3 Eeigen=-151.0156674646899 (Hartree) NormRD= 10.3415834336462 SCF= 4 Eeigen=-140.7539721388895 (Hartree) NormRD= 2.5220000523083 SCF= 5 Eeigen=-135.5037617864141 (Hartree) NormRD= 0.3928262081728 SCF= 6 Eeigen=-134.3184067106397 (Hartree) NormRD= 0.0478823752409 SCF= 7 Eeigen=-134.1412969683493 (Hartree) NormRD= 0.0036076642239 SCF= 8 Eeigen=-134.0781749709116 (Hartree) NormRD= 0.0001640131469 SCF= 9 Eeigen=-134.0682781850096 (Hartree) NormRD= 0.0000053514370 SCF= 10 Eeigen=-134.0650678582880 (Hartree) NormRD= 0.0000001569838 SCF= 11 Eeigen=-134.0649720669283 (Hartree) NormRD= 0.0000000052954 SCF= 12 Eeigen=-134.0648927349640 (Hartree) NormRD= 0.0000000003418 SCF= 13 Eeigen=-134.0647590119014 (Hartree) NormRD= 0.0000000000447 SCF= 14 Eeigen=-134.0647749074916 (Hartree) NormRD= 0.0000000000147 SCF= 15 Eeigen=-134.0647752770603 (Hartree) NormRD= 0.0000000000141 SCF= 16 Eeigen=-134.0647753066427 (Hartree) NormRD= 0.0000000000141 SCF= 17 Eeigen=-134.0647753361725 (Hartree) NormRD= 0.0000000000140 SCF= 18 Eeigen=-134.0647753656509 (Hartree) NormRD= 0.0000000000140 SCF= 19 Eeigen=-134.0647753950760 (Hartree) NormRD= 0.0000000000140 SCF= 20 Eeigen=-134.0647754244496 (Hartree) NormRD= 0.0000000000139 SCF= 21 Eeigen=-134.0647754537707 (Hartree) NormRD= 0.0000000000139 SCF= 22 Eeigen=-134.0647754830401 (Hartree) NormRD= 0.0000000000138 SCF= 23 Eeigen=-134.0647755122580 (Hartree) NormRD= 0.0000000000138 SCF= 24 Eeigen=-134.0647755414235 (Hartree) NormRD= 0.0000000000137 SCF= 25 Eeigen=-134.0647755705377 (Hartree) NormRD= 0.0000000000137 SCF= 26 Eeigen=-134.0647755996010 (Hartree) NormRD= 0.0000000000137 SCF= 27 Eeigen=-134.0647756286113 (Hartree) NormRD= 0.0000000000136 SCF= 28 Eeigen=-134.0647756575723 (Hartree) NormRD= 0.0000000000136 SCF= 29 Eeigen=-134.0647756864812 (Hartree) NormRD= 0.0000000000135 SCF= 30 Eeigen=-134.0647757153383 (Hartree) NormRD= 0.0000000000135 SCF= 31 Eeigen=-134.0647757441449 (Hartree) NormRD= 0.0000000000135 SCF= 32 Eeigen=-134.0647757729000 (Hartree) NormRD= 0.0000000000134 SCF= 33 Eeigen=-134.0647758016051 (Hartree) NormRD= 0.0000000000134 SCF= 34 Eeigen=-134.0647758302584 (Hartree) NormRD= 0.0000000000133 SCF= 35 Eeigen=-134.0647758588614 (Hartree) NormRD= 0.0000000000133 SCF= 36 Eeigen=-134.0647758874141 (Hartree) NormRD= 0.0000000000133 SCF= 37 Eeigen=-134.0647759159154 (Hartree) NormRD= 0.0000000000132 SCF= 38 Eeigen=-134.0647759443667 (Hartree) NormRD= 0.0000000000132 SCF= 39 Eeigen=-134.0647759727681 (Hartree) NormRD= 0.0000000000131 SCF= 40 Eeigen=-134.0647760011188 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.1730871633846 n= 2 l= 0 -3.9168065657989 n= 2 l= 1 -2.5430227583706 n= 3 l= 0 -0.2720309456250 n= 3 l= 1 -0.0827901012778 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -134.0647760011188 Ekin = 240.4964979841494 EHart = 113.0403722659569 Exc = -17.4696762756082 Eec = -577.5649453803752 Etot = Ekin + EHart + Exc + Eec Etot = -241.4977514058771 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.27143623939514 l mu 0 1 0.13845483253398 l mu 0 2 0.65088731405110 l mu 0 3 1.36451492012414 l mu 0 4 2.23289329197259 l mu 1 0 -2.53451036725154 l mu 1 1 -0.03561114213567 l mu 1 2 0.32340390317437 l mu 1 3 0.92029993253941 l mu 1 4 1.75191065048778 l mu 2 0 0.13892787316542 l mu 2 1 0.50725206449273 l mu 2 2 1.09837145463811 l mu 2 3 1.89359850385441 l mu 2 4 2.85352535025054 l mu 3 0 0.32694948087851 l mu 3 1 0.80446018114481 l mu 3 2 1.48351027992754 l mu 3 3 2.37262102894392 l mu 3 4 3.47029175601918 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5