*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 2.00000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.20000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.18000 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=-401.4162927265438 (Hartree) NormRD= 0.0773755993658 SCF= 2 Eeigen=-400.9908173997151 (Hartree) NormRD= 0.0667279405429 SCF= 3 Eeigen=-401.0008126841359 (Hartree) NormRD= 0.0395270437730 SCF= 4 Eeigen=-400.9983480558030 (Hartree) NormRD= 0.0380895341890 SCF= 5 Eeigen=-400.9176946479267 (Hartree) NormRD= 0.0095012762362 SCF= 6 Eeigen=-400.8023304440273 (Hartree) NormRD= 0.0010613153240 SCF= 7 Eeigen=-400.7359559076876 (Hartree) NormRD= 0.0198200602301 SCF= 8 Eeigen=-400.6996316688994 (Hartree) NormRD= 0.0183589896058 SCF= 9 Eeigen=-400.2397737955965 (Hartree) NormRD= 0.0068114101136 SCF= 10 Eeigen=-400.9140673059139 (Hartree) NormRD= 0.0177837627303 SCF= 11 Eeigen=-400.6197564350202 (Hartree) NormRD= 0.0106442484604 SCF= 12 Eeigen=-400.1850785194366 (Hartree) NormRD= 0.0021443714179 SCF= 13 Eeigen=-400.2039574492768 (Hartree) NormRD= 0.0183606008423 SCF= 14 Eeigen=-400.2679573032128 (Hartree) NormRD= 0.0006375460466 SCF= 15 Eeigen=-400.2613949520987 (Hartree) NormRD= 0.0005452165103 SCF= 16 Eeigen=-400.2227215840181 (Hartree) NormRD= 0.0045907918701 SCF= 17 Eeigen=-400.2619360366127 (Hartree) NormRD= 0.0001403892659 SCF= 18 Eeigen=-400.2586543997440 (Hartree) NormRD= 0.0001249414435 SCF= 19 Eeigen=-400.2316925998433 (Hartree) NormRD= 0.0044084735556 SCF= 20 Eeigen=-400.2417159522199 (Hartree) NormRD= 0.0042780428208 SCF= 21 Eeigen=-400.5731124906788 (Hartree) NormRD= 0.0013511890635 SCF= 22 Eeigen=-400.1688057502074 (Hartree) NormRD= 0.0035774528918 SCF= 23 Eeigen=-400.3334198223879 (Hartree) NormRD= 0.0004949120538 SCF= 24 Eeigen=-400.2934521374279 (Hartree) NormRD= 0.0003010341375 SCF= 25 Eeigen=-400.2546522645770 (Hartree) NormRD= 0.0038148542534 SCF= 26 Eeigen=-400.2830912831856 (Hartree) NormRD= 0.0000980703135 SCF= 27 Eeigen=-400.2799371314321 (Hartree) NormRD= 0.0000898643333 SCF= 28 Eeigen=-400.2445318525295 (Hartree) NormRD= 0.0041334635326 SCF= 29 Eeigen=-400.2520767840601 (Hartree) NormRD= 0.0000282690362 SCF= 30 Eeigen=-400.2517399458384 (Hartree) NormRD= 0.0000276549674 SCF= 31 Eeigen=-400.2364534494494 (Hartree) NormRD= 0.0043919212531 SCF= 32 Eeigen=-400.2386703579557 (Hartree) NormRD= 0.0043628468652 SCF= 33 Eeigen=-400.5719220904040 (Hartree) NormRD= 0.0013178638306 SCF= 34 Eeigen=-400.1806914002195 (Hartree) NormRD= 0.0035077371887 SCF= 35 Eeigen=-400.3367341987328 (Hartree) NormRD= 0.0004986782412 SCF= 36 Eeigen=-400.2967827840390 (Hartree) NormRD= 0.0003054912565 SCF= 37 Eeigen=-400.2332268651232 (Hartree) NormRD= 0.0039140053514 SCF= 38 Eeigen=-400.2627260949431 (Hartree) NormRD= 0.0035846608401 SCF= 39 Eeigen=-400.5768862705094 (Hartree) NormRD= 0.0015747271703 SCF= 40 Eeigen=-400.1019318920604 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -143.9254663076100 n= 2 l= 0 -14.9650897359010 n= 2 l= 1 -12.2015912211824 n= 3 l= 0 -1.6247156360295 n= 3 l= 1 -0.9559783515400 n= 3 l= 2 -0.0262387241024 n= 4 l= 0 -0.1092959609748 n= 4 l= 1 -0.0071115472376 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -400.1019318920604 Ekin = 673.8186671755460 EHart = 287.0991572855019 Exc = -34.2454480006168 Eec = -1602.8196185935119 Etot = Ekin + EHart + Exc + Eec Etot = -676.1472421330808 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.62382735675660 l mu 0 1 -0.13725987472813 l mu 0 2 0.18787469565962 l mu 0 3 0.67875915226714 l mu 0 4 1.35447337265806 l mu 1 0 -0.95327503597969 l mu 1 1 -0.00503309022799 l mu 1 2 0.34701142724790 l mu 1 3 0.90504820950738 l mu 1 4 1.65493103611721 l mu 2 0 -0.02504772285129 l mu 2 1 0.18583203124499 l mu 2 2 0.59173815998149 l mu 2 3 1.19382281477371 l mu 2 4 1.99259925610467 l mu 3 0 0.25761089730277 l mu 3 1 0.66145169583302 l mu 3 2 1.20959110169214 l mu 3 3 1.91216982232066 l mu 3 4 2.78527973416135 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5