*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ti8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 22 max.ocupied.N 4 total.electron 22.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 6000 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 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 log.deri.R 2.60000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< 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=-508.4304329380680 (Hartree) NormRD= 0.0142080933504 SCF= 2 Eeigen=-507.8454598066265 (Hartree) NormRD= 0.0094381843024 SCF= 3 Eeigen=-507.8285427127292 (Hartree) NormRD= 0.0093348867895 SCF= 4 Eeigen=-506.2989973176325 (Hartree) NormRD= 0.0024696783093 SCF= 5 Eeigen=-505.4133352913266 (Hartree) NormRD= 0.0010264827608 SCF= 6 Eeigen=-505.1034070717473 (Hartree) NormRD= 0.0001165322281 SCF= 7 Eeigen=-505.1999286424705 (Hartree) NormRD= 0.0000107691760 SCF= 8 Eeigen=-505.1012001622263 (Hartree) NormRD= 0.0000065926333 SCF= 9 Eeigen=-505.1752973874522 (Hartree) NormRD= 0.0000046388259 SCF= 10 Eeigen=-505.1119522330509 (Hartree) NormRD= 0.0000033533609 SCF= 11 Eeigen=-505.1655377873975 (Hartree) NormRD= 0.0000023907873 SCF= 12 Eeigen=-505.1202204529023 (Hartree) NormRD= 0.0000017122454 SCF= 13 Eeigen=-505.1585510515238 (Hartree) NormRD= 0.0000012243168 SCF= 14 Eeigen=-505.1261384907459 (Hartree) NormRD= 0.0000008752589 SCF= 15 Eeigen=-505.1535353900060 (Hartree) NormRD= 0.0000005486748 SCF= 16 Eeigen=-505.1318012340107 (Hartree) NormRD= 0.0000003967614 SCF= 17 Eeigen=-505.1503617877621 (Hartree) NormRD= 0.0000003031349 SCF= 18 Eeigen=-505.1342217330529 (Hartree) NormRD= 0.0000002173208 SCF= 19 Eeigen=-505.1478852170342 (Hartree) NormRD= 0.0000001794431 SCF= 20 Eeigen=-505.1358414746505 (Hartree) NormRD= 0.0000001189445 SCF= 21 Eeigen=-505.1458269418262 (Hartree) NormRD= 0.0000000833975 SCF= 22 Eeigen=-505.1373102132768 (Hartree) NormRD= 0.0000000604946 SCF= 23 Eeigen=-505.1445200323804 (Hartree) NormRD= 0.0000000435352 SCF= 24 Eeigen=-505.1383832056450 (Hartree) NormRD= 0.0000000313825 SCF= 25 Eeigen=-505.1435782841596 (Hartree) NormRD= 0.0000000264437 SCF= 26 Eeigen=-505.1388514860876 (Hartree) NormRD= 0.0000000188455 SCF= 27 Eeigen=-505.1428787208906 (Hartree) NormRD= 0.0000000136700 SCF= 28 Eeigen=-505.1394358278440 (Hartree) NormRD= 0.0000000098718 SCF= 29 Eeigen=-505.1423499078437 (Hartree) NormRD= 0.0000000070820 SCF= 30 Eeigen=-505.1398863458182 (Hartree) NormRD= 0.0000000050173 SCF= 31 Eeigen=-505.1419461725692 (Hartree) NormRD= 0.0000000035500 SCF= 32 Eeigen=-505.1401996684875 (Hartree) NormRD= 0.0000000025431 SCF= 33 Eeigen=-505.1416783220398 (Hartree) NormRD= 0.0000000018242 SCF= 34 Eeigen=-505.1404258970831 (Hartree) NormRD= 0.0000000013085 SCF= 35 Eeigen=-505.1414866282238 (Hartree) NormRD= 0.0000000009387 SCF= 36 Eeigen=-505.1405882298778 (Hartree) NormRD= 0.0000000006733 SCF= 37 Eeigen=-505.1413024629944 (Hartree) NormRD= 0.0000000003776 SCF= 38 Eeigen=-505.1409316208837 (Hartree) NormRD= 0.0000000000123 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -177.4128061746447 n= 2 l= 0 -19.4721875689662 n= 2 l= 1 -16.2946295606493 n= 3 l= 0 -2.2449345089863 n= 3 l= 1 -1.4165206039671 n= 3 l= 2 -0.1525150852517 n= 4 l= 0 -0.1545719787437 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -505.1409316208837 Ekin = 844.4799731275442 EHart = 355.9998605746346 Exc = -39.8588540530310 Eec = -2008.8818644283028 Etot = Ekin + EHart + Exc + Eec Etot = -848.2608847791550 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.15382170359792 l mu 0 1 0.18850406943925 l mu 0 2 0.68447463100485 l mu 0 3 1.33248504591970 l mu 0 4 2.07741067702924 l mu 1 0 -1.41072074089516 l mu 1 1 -0.02985215538982 l mu 1 2 0.29960769512254 l mu 1 3 0.83163040696099 l mu 1 4 1.55946288385981 l mu 2 0 -0.14867197848031 l mu 2 1 0.15268255125340 l mu 2 2 0.53659004645220 l mu 2 3 1.11164710274558 l mu 2 4 1.87622145600424 l mu 3 0 0.27105407797255 l mu 3 1 0.68297914860472 l mu 3 2 1.27148475744380 l mu 3 3 2.03772483063718 l mu 3 4 2.97105493481566 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5