*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 9000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 3.30000 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 ON pcc.ratio 0.01000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-512.2323849857549 (Hartree) NormRD= 1.3097346411936 SCF= 2 Eeigen=-511.6348625123019 (Hartree) NormRD= 1.1960901382094 SCF= 3 Eeigen=-511.5402520128189 (Hartree) NormRD= 1.1664604506394 SCF= 4 Eeigen=-509.6109981226139 (Hartree) NormRD= 0.2705853534776 SCF= 5 Eeigen=-508.2315508353177 (Hartree) NormRD= 0.0980016856451 SCF= 6 Eeigen=-507.3399575529510 (Hartree) NormRD= 0.0102675364513 SCF= 7 Eeigen=-507.3292438469746 (Hartree) NormRD= 0.0013734506848 SCF= 8 Eeigen=-507.2374587868105 (Hartree) NormRD= 0.0001806761267 SCF= 9 Eeigen=-507.2436605113776 (Hartree) NormRD= 0.0000269563977 SCF= 10 Eeigen=-507.2332453208227 (Hartree) NormRD= 0.0000038941642 SCF= 11 Eeigen=-507.2346609165202 (Hartree) NormRD= 0.0000005998959 SCF= 12 Eeigen=-507.2334050745269 (Hartree) NormRD= 0.0000000898172 SCF= 13 Eeigen=-507.2336507687290 (Hartree) NormRD= 0.0000000139818 SCF= 14 Eeigen=-507.2334893703322 (Hartree) NormRD= 0.0000000021259 SCF= 15 Eeigen=-507.2335261065570 (Hartree) NormRD= 0.0000000003319 SCF= 16 Eeigen=-507.2335068322797 (Hartree) NormRD= 0.0000000000509 SCF= 17 Eeigen=-507.2335086575032 (Hartree) NormRD= 0.0000000000325 SCF= 18 Eeigen=-507.2335087058540 (Hartree) NormRD= 0.0000000000319 SCF= 19 Eeigen=-507.2335087104989 (Hartree) NormRD= 0.0000000000318 SCF= 20 Eeigen=-507.2335087151356 (Hartree) NormRD= 0.0000000000317 SCF= 21 Eeigen=-507.2335087197571 (Hartree) NormRD= 0.0000000000317 SCF= 22 Eeigen=-507.2335087243683 (Hartree) NormRD= 0.0000000000316 SCF= 23 Eeigen=-507.2335087289710 (Hartree) NormRD= 0.0000000000315 SCF= 24 Eeigen=-507.2335087335592 (Hartree) NormRD= 0.0000000000315 SCF= 25 Eeigen=-507.2335087381368 (Hartree) NormRD= 0.0000000000314 SCF= 26 Eeigen=-507.2335087427023 (Hartree) NormRD= 0.0000000000314 SCF= 27 Eeigen=-507.2335087472604 (Hartree) NormRD= 0.0000000000313 SCF= 28 Eeigen=-507.2335087518021 (Hartree) NormRD= 0.0000000000312 SCF= 29 Eeigen=-507.2335087563358 (Hartree) NormRD= 0.0000000000312 SCF= 30 Eeigen=-507.2335087608584 (Hartree) NormRD= 0.0000000000311 SCF= 31 Eeigen=-507.2335087653667 (Hartree) NormRD= 0.0000000000310 SCF= 32 Eeigen=-507.2335087698681 (Hartree) NormRD= 0.0000000000310 SCF= 33 Eeigen=-507.2335087743539 (Hartree) NormRD= 0.0000000000309 SCF= 34 Eeigen=-507.2335087788306 (Hartree) NormRD= 0.0000000000308 SCF= 35 Eeigen=-507.2335087832961 (Hartree) NormRD= 0.0000000000308 SCF= 36 Eeigen=-507.2335087877516 (Hartree) NormRD= 0.0000000000307 SCF= 37 Eeigen=-507.2335087921972 (Hartree) NormRD= 0.0000000000307 SCF= 38 Eeigen=-507.2335087966291 (Hartree) NormRD= 0.0000000000306 SCF= 39 Eeigen=-507.2335088010511 (Hartree) NormRD= 0.0000000000305 SCF= 40 Eeigen=-507.2335088054616 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -178.3624714089797 n= 2 l= 0 -19.6490410653819 n= 2 l= 1 -16.2958053118714 n= 3 l= 0 -2.2543507533179 n= 3 l= 1 -1.3979413105637 n= 3 l= 2 -0.1310447936947 n= 4 l= 0 -0.1386065140514 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -507.2335088054616 Ekin = 857.0866860026845 EHart = 357.7488147376161 Exc = -40.0957463553501 Eec = -2026.7644086112603 Etot = Ekin + EHart + Exc + Eec Etot = -852.0246542263097 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.25322045923951 l mu 0 1 -0.14476437427972 l mu 0 2 0.29878598811630 l mu 0 3 0.98472205793433 l mu 0 4 1.92054776517995 l mu 1 0 -1.39517861064786 l mu 1 1 -0.00079565704774 l mu 1 2 0.44909138056384 l mu 1 3 1.17208013407399 l mu 1 4 2.14881642361434 l mu 2 0 -0.12861560498260 l mu 2 1 0.22162272872309 l mu 2 2 0.73835784711974 l mu 2 3 1.50387229841671 l mu 2 4 2.51902077968858 l mu 3 0 0.35671037878776 l mu 3 1 0.87831971071878 l mu 3 2 1.59130294311577 l mu 3 3 2.50486085632397 l mu 3 4 3.63100475364215 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5