*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn5.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 3.00000 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 0.80000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1045.3273448834334 (Hartree) NormRD= 1.0946446938968 SCF= 2 Eeigen=-1029.1410970909114 (Hartree) NormRD= 0.0328636410609 SCF= 3 Eeigen=-1029.1295298159696 (Hartree) NormRD= 0.0326527952059 SCF= 4 Eeigen=-1027.3371024103328 (Hartree) NormRD= 0.0095405072605 SCF= 5 Eeigen=-1025.9563835097765 (Hartree) NormRD= 0.0046670442075 SCF= 6 Eeigen=-1024.9346277669538 (Hartree) NormRD= 0.0020270308992 SCF= 7 Eeigen=-1024.9288780056893 (Hartree) NormRD= 0.0007390099470 SCF= 8 Eeigen=-1024.1123842927539 (Hartree) NormRD= 0.0019816787982 SCF= 9 Eeigen=-1024.4822198112768 (Hartree) NormRD= 0.0001195337065 SCF= 10 Eeigen=-1024.5775366309151 (Hartree) NormRD= 0.0000050078005 SCF= 11 Eeigen=-1024.5966221892916 (Hartree) NormRD= 0.0000002534535 SCF= 12 Eeigen=-1024.5993774953658 (Hartree) NormRD= 0.0000000717702 SCF= 13 Eeigen=-1024.5998402363034 (Hartree) NormRD= 0.0000000293584 SCF= 14 Eeigen=-1024.5974851826770 (Hartree) NormRD= 0.0000000094988 SCF= 15 Eeigen=-1024.5992467605292 (Hartree) NormRD= 0.0000000144945 SCF= 16 Eeigen=-1024.5978154341171 (Hartree) NormRD= 0.0000000001352 SCF= 17 Eeigen=-1024.5978552133413 (Hartree) NormRD= 0.0000000000496 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.0712472798306 n= 2 l= 0 -41.5521096638405 n= 2 l= 1 -36.6748157751171 n= 3 l= 0 -4.5656044114002 n= 3 l= 1 -3.0284117803202 n= 3 l= 2 -0.3832703705077 n= 4 l= 0 -0.1970275975222 n= 4 l= 1 0.0291641320248 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1024.5978552133413 Ekin = 1770.6427763724705 EHart = 775.1687257565379 Exc = -68.2056140373407 Eec = -4255.2575550018792 Etot = Ekin + EHart + Exc + Eec Etot = -1777.6516669102114 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19630210430540 l mu 0 1 0.49293305982045 l mu 0 2 1.54617161286959 l mu 0 3 2.85607559170858 l mu 0 4 4.38503842452627 l mu 1 0 0.03085380951039 l mu 1 1 0.71200205363772 l mu 1 2 1.80891074874792 l mu 1 3 3.22749015000054 l mu 1 4 4.95812986691542 l mu 2 0 -0.37329913858716 l mu 2 1 0.38174306456276 l mu 2 2 1.26125148663840 l mu 2 3 2.61525343817138 l mu 2 4 4.40919841342798 l mu 3 0 0.64949138105059 l mu 3 1 1.59107004873336 l mu 3 2 2.93581090607729 l mu 3 3 4.67337395054346 l mu 3 4 6.72757199680606 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5