*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 6.00000 <<< 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5258.0249452381513 (Hartree) NormRD=42186.8186541902760 SCF= 2 Eeigen=-5255.4214883914847 (Hartree) NormRD=42142.0616302454873 SCF= 3 Eeigen=-5427.9487628481365 (Hartree) NormRD=14117.5369319157526 SCF= 4 Eeigen=-5262.2913043526942 (Hartree) NormRD=4822.4738699798809 SCF= 5 Eeigen=-4855.2372728818036 (Hartree) NormRD=1510.7766554355187 SCF= 6 Eeigen=-4833.1259248331653 (Hartree) NormRD=523.9771177641262 SCF= 7 Eeigen=-4814.8142111847510 (Hartree) NormRD=182.5338305177773 SCF= 8 Eeigen=-4803.6818444671835 (Hartree) NormRD= 63.7651977115048 SCF= 9 Eeigen=-4797.5107820684079 (Hartree) NormRD= 22.3215122440831 SCF= 10 Eeigen=-4794.1209995539657 (Hartree) NormRD= 7.8278362269410 SCF= 11 Eeigen=-4792.2229796406355 (Hartree) NormRD= 2.7495907833049 SCF= 12 Eeigen=-4791.1369520279140 (Hartree) NormRD= 0.9670990726349 SCF= 13 Eeigen=-4790.5073243258448 (Hartree) NormRD= 0.3406023549900 SCF= 14 Eeigen=-4790.1390988581898 (Hartree) NormRD= 0.1200956934050 SCF= 15 Eeigen=-4789.9230423142653 (Hartree) NormRD= 0.0423908640006 SCF= 16 Eeigen=-4789.7960552537897 (Hartree) NormRD= 0.0149768553011 SCF= 17 Eeigen=-4789.7211034617558 (Hartree) NormRD= 0.0052962593495 SCF= 18 Eeigen=-4789.6770353999400 (Hartree) NormRD= 0.0018744109318 SCF= 19 Eeigen=-4789.6510865030386 (Hartree) NormRD= 0.0006638505886 SCF= 20 Eeigen=-4789.6357944160163 (Hartree) NormRD= 0.0002352628960 SCF= 21 Eeigen=-4789.6267783541607 (Hartree) NormRD= 0.0000834225593 SCF= 22 Eeigen=-4789.6214617718188 (Hartree) NormRD= 0.0000295959518 SCF= 23 Eeigen=-4789.6183257404318 (Hartree) NormRD= 0.0000105044464 SCF= 24 Eeigen=-4789.6164759890580 (Hartree) NormRD= 0.0000037297651 SCF= 25 Eeigen=-4789.6153850942110 (Hartree) NormRD= 0.0000013247519 SCF= 26 Eeigen=-4789.6147419080098 (Hartree) NormRD= 0.0000004706646 SCF= 27 Eeigen=-4789.6143628357249 (Hartree) NormRD= 0.0000001672617 SCF= 28 Eeigen=-4789.6141388488813 (Hartree) NormRD= 0.0000000594512 SCF= 29 Eeigen=-4789.6140078143144 (Hartree) NormRD= 0.0000000211350 SCF= 30 Eeigen=-4789.6139306230898 (Hartree) NormRD= 0.0000000075145 SCF= 31 Eeigen=-4789.6138852323347 (Hartree) NormRD= 0.0000000026721 SCF= 32 Eeigen=-4789.6138585761773 (Hartree) NormRD= 0.0000000009502 SCF= 33 Eeigen=-4789.6138429413168 (Hartree) NormRD= 0.0000000003379 SCF= 34 Eeigen=-4789.6138342386721 (Hartree) NormRD= 0.0000000001284 SCF= 35 Eeigen=-4789.6138324576496 (Hartree) NormRD= 0.0000000000973 SCF= 36 Eeigen=-4789.6138322594834 (Hartree) NormRD= 0.0000000000941 SCF= 37 Eeigen=-4789.6138322405295 (Hartree) NormRD= 0.0000000000938 SCF= 38 Eeigen=-4789.6138322287416 (Hartree) NormRD= 0.0000000000936 SCF= 39 Eeigen=-4789.6138322169782 (Hartree) NormRD= 0.0000000000934 SCF= 40 Eeigen=-4789.6138322052120 (Hartree) NormRD= 0.0000000000932 SCF= 41 Eeigen=-4789.6138321934386 (Hartree) NormRD= 0.0000000000930 SCF= 42 Eeigen=-4789.6138321817207 (Hartree) NormRD= 0.0000000000928 SCF= 43 Eeigen=-4789.6138321699809 (Hartree) NormRD= 0.0000000000926 SCF= 44 Eeigen=-4789.6138321582839 (Hartree) NormRD= 0.0000000000925 SCF= 45 Eeigen=-4789.6138321465669 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1311.4836428819799 n= 2 l= 0 -205.8506909229248 n= 2 l= 1 -185.0354675061459 n= 3 l= 0 -42.7406831864061 n= 3 l= 1 -36.0750677676079 n= 3 l= 2 -25.9729931914293 n= 4 l= 0 -8.0156151767762 n= 4 l= 1 -5.8825621042528 n= 4 l= 2 -2.6994771023885 n= 5 l= 0 -0.9491813153822 n= 5 l= 1 -0.4702171729868 n= 6 l= 0 -0.0296149354910 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4789.6138321465669 Ekin = 8208.1304226735992 EHart = 3052.0451676473817 Exc = -186.2895032408512 Eec = -18854.7214862719447 Etot = Ekin + EHart + Exc + Eec Etot = -7780.8353991918148 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.94693455363247 l mu 0 1 -0.02995309300690 l mu 0 2 0.36077252560144 l mu 0 3 0.97238433746773 l mu 0 4 1.77730901049390 l mu 1 0 -0.46807567630195 l mu 1 1 0.07198508783564 l mu 1 2 0.50408878409083 l mu 1 3 1.14841981619908 l mu 1 4 1.98000004053237 l mu 2 0 0.03107027989024 l mu 2 1 0.30276550544874 l mu 2 2 0.79286865247827 l mu 2 3 1.45834247861896 l mu 2 4 2.26794886309098 l mu 3 0 0.22792516668162 l mu 3 1 0.41684765702436 l mu 3 2 0.77055557923375 l mu 3 3 1.35353111434473 l mu 3 4 2.13530319877731 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5