*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti8.0R Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< 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 2.303 grid.num 7000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 3 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 3.85000 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 8.00000 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=-512.3820885926588 (Hartree) NormRD= 1.2797482765454 SCF= 2 Eeigen=-502.8473572026205 (Hartree) NormRD= 0.2389571528091 SCF= 3 Eeigen=-502.8390454741419 (Hartree) NormRD= 0.2382963756047 SCF= 4 Eeigen=-499.8574455470099 (Hartree) NormRD= 0.0870195161486 SCF= 5 Eeigen=-500.5399729356163 (Hartree) NormRD= 0.0184703525954 SCF= 6 Eeigen=-499.5317799104516 (Hartree) NormRD= 0.0030522191785 SCF= 7 Eeigen=-499.7265071263741 (Hartree) NormRD= 0.0004869846444 SCF= 8 Eeigen=-499.6088011747274 (Hartree) NormRD= 0.0000732614448 SCF= 9 Eeigen=-499.6408791598438 (Hartree) NormRD= 0.0000121758035 SCF= 10 Eeigen=-499.6270809081620 (Hartree) NormRD= 0.0000018399576 SCF= 11 Eeigen=-499.6322828700388 (Hartree) NormRD= 0.0000003047326 SCF= 12 Eeigen=-499.6306986539079 (Hartree) NormRD= 0.0000000471381 SCF= 13 Eeigen=-499.6315836038224 (Hartree) NormRD= 0.0000000077978 SCF= 14 Eeigen=-499.6313311872057 (Hartree) NormRD= 0.0000000012261 SCF= 15 Eeigen=-499.6314878902932 (Hartree) NormRD= 0.0000000002014 SCF= 16 Eeigen=-499.6314570750139 (Hartree) NormRD= 0.0000000000319 SCF= 17 Eeigen=-499.6314620786206 (Hartree) NormRD= 0.0000000000246 SCF= 18 Eeigen=-499.6314622014655 (Hartree) NormRD= 0.0000000000244 SCF= 19 Eeigen=-499.6314622342004 (Hartree) NormRD= 0.0000000000243 SCF= 20 Eeigen=-499.6314622645845 (Hartree) NormRD= 0.0000000000243 SCF= 21 Eeigen=-499.6314622975434 (Hartree) NormRD= 0.0000000000242 SCF= 22 Eeigen=-499.6314623286809 (Hartree) NormRD= 0.0000000000242 SCF= 23 Eeigen=-499.6314623602656 (Hartree) NormRD= 0.0000000000241 SCF= 24 Eeigen=-499.6314623911728 (Hartree) NormRD= 0.0000000000241 SCF= 25 Eeigen=-499.6314624224454 (Hartree) NormRD= 0.0000000000240 SCF= 26 Eeigen=-499.6314624537614 (Hartree) NormRD= 0.0000000000240 SCF= 27 Eeigen=-499.6314624841423 (Hartree) NormRD= 0.0000000000239 SCF= 28 Eeigen=-499.6314625150449 (Hartree) NormRD= 0.0000000000239 SCF= 29 Eeigen=-499.6314625458582 (Hartree) NormRD= 0.0000000000238 SCF= 30 Eeigen=-499.6314625779773 (Hartree) NormRD= 0.0000000000238 SCF= 31 Eeigen=-499.6314626084718 (Hartree) NormRD= 0.0000000000237 SCF= 32 Eeigen=-499.6314626400012 (Hartree) NormRD= 0.0000000000237 SCF= 33 Eeigen=-499.6314626710470 (Hartree) NormRD= 0.0000000000236 SCF= 34 Eeigen=-499.6314627011865 (Hartree) NormRD= 0.0000000000236 SCF= 35 Eeigen=-499.6314627314298 (Hartree) NormRD= 0.0000000000235 SCF= 36 Eeigen=-499.6314627618331 (Hartree) NormRD= 0.0000000000235 SCF= 37 Eeigen=-499.6314627940221 (Hartree) NormRD= 0.0000000000235 SCF= 38 Eeigen=-499.6314628245653 (Hartree) NormRD= 0.0000000000234 SCF= 39 Eeigen=-499.6314628542756 (Hartree) NormRD= 0.0000000000234 SCF= 40 Eeigen=-499.6314628838611 (Hartree) NormRD= 0.0000000000233 SCF= 41 Eeigen=-499.6314629160444 (Hartree) NormRD= 0.0000000000233 SCF= 42 Eeigen=-499.6314629455034 (Hartree) NormRD= 0.0000000000232 SCF= 43 Eeigen=-499.6314629777928 (Hartree) NormRD= 0.0000000000232 SCF= 44 Eeigen=-499.6314630098078 (Hartree) NormRD= 0.0000000000231 SCF= 45 Eeigen=-499.6314630408168 (Hartree) NormRD= 0.0000000000231 SCF= 46 Eeigen=-499.6314630711992 (Hartree) NormRD= 0.0000000000230 SCF= 47 Eeigen=-499.6314630989845 (Hartree) NormRD= 0.0000000000230 SCF= 48 Eeigen=-499.6314631279539 (Hartree) NormRD= 0.0000000000229 SCF= 49 Eeigen=-499.6314631561917 (Hartree) NormRD= 0.0000000000229 SCF= 50 Eeigen=-499.6314631876627 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -174.1215331147524 n= 2 l= 0 -19.5956059419636 n= 2 l= 1 -16.3972921130242 n= 3 l= 0 -2.2827150163501 n= 3 l= 1 -1.4404200935764 n= 3 l= 2 -0.1681561999880 n= 4 l= 0 -0.1657700936313 n= 4 l= 1 -0.0410285230066 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -499.6314631876627 Ekin = 845.0104214794521 EHart = 356.5494165823645 Exc = -35.1079576735207 Eec = -2013.7403530087231 Etot = Ekin + EHart + Exc + Eec Etot = -847.2884726204271 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.28121775751432 l mu 0 1 -0.17113362323730 l mu 0 2 0.16760482390282 l mu 0 3 0.66786127965725 l mu 0 4 1.36803707754141 l mu 1 0 -1.43683518191639 l mu 1 1 -0.03938651807916 l mu 1 2 0.28394795895496 l mu 1 3 0.81613147982642 l mu 1 4 1.54465776346516 l mu 2 0 -0.16463716574189 l mu 2 1 0.14138700025374 l mu 2 2 0.52046168265577 l mu 2 3 1.10008400857000 l mu 2 4 1.87003213754358 l mu 3 0 0.25823390174588 l mu 3 1 0.65326075647307 l mu 3 2 1.20604995228810 l mu 3 3 1.91032605157287 l mu 3 4 2.77537136571054 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5