*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name I7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 53 max.ocupied.N 5 total.electron 53.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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 7.00000 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=-4826.9335916668924 (Hartree) NormRD=35851.9326951551266 SCF= 2 Eeigen=-4824.4858303017918 (Hartree) NormRD=35815.5248637452314 SCF= 3 Eeigen=-4976.8844752234927 (Hartree) NormRD=12055.1847961936510 SCF= 4 Eeigen=-4824.3548294043885 (Hartree) NormRD=4115.1387753227991 SCF= 5 Eeigen=-4458.6824840404552 (Hartree) NormRD=1251.0447738692724 SCF= 6 Eeigen=-4445.7390959904915 (Hartree) NormRD=479.1678238888479 SCF= 7 Eeigen=-4390.3302028742337 (Hartree) NormRD=166.2824385299572 SCF= 8 Eeigen=-4368.7789895146952 (Hartree) NormRD= 57.9309023369441 SCF= 9 Eeigen=-4359.0904184991796 (Hartree) NormRD= 20.2245146545176 SCF= 10 Eeigen=-4354.3519670569785 (Hartree) NormRD= 7.0719924923515 SCF= 11 Eeigen=-4351.9029152915500 (Hartree) NormRD= 2.4763081231020 SCF= 12 Eeigen=-4350.5866212385281 (Hartree) NormRD= 0.8682655311522 SCF= 13 Eeigen=-4349.8606924577743 (Hartree) NormRD= 0.3049081370595 SCF= 14 Eeigen=-4349.4534500020527 (Hartree) NormRD= 0.1071777731778 SCF= 15 Eeigen=-4349.2225486059788 (Hartree) NormRD= 0.0377183672952 SCF= 16 Eeigen=-4349.0902038333843 (Hartree) NormRD= 0.0132889044824 SCF= 17 Eeigen=-4349.0138872357456 (Hartree) NormRD= 0.0046869163869 SCF= 18 Eeigen=-4348.9696286632025 (Hartree) NormRD= 0.0016546989068 SCF= 19 Eeigen=-4348.9438446070835 (Hartree) NormRD= 0.0005847307454 SCF= 20 Eeigen=-4348.9287611928958 (Hartree) NormRD= 0.0002068085137 SCF= 21 Eeigen=-4348.9199066933961 (Hartree) NormRD= 0.0000732025642 SCF= 22 Eeigen=-4348.9146935307690 (Hartree) NormRD= 0.0000259298147 SCF= 23 Eeigen=-4348.9116167532648 (Hartree) NormRD= 0.0000091908999 SCF= 24 Eeigen=-4348.9097972278760 (Hartree) NormRD= 0.0000032596672 SCF= 25 Eeigen=-4348.9087194718377 (Hartree) NormRD= 0.0000011566910 SCF= 26 Eeigen=-4348.9080802697199 (Hartree) NormRD= 0.0000004106426 SCF= 27 Eeigen=-4348.9077007917913 (Hartree) NormRD= 0.0000001458440 SCF= 28 Eeigen=-4348.9074753373552 (Hartree) NormRD= 0.0000000518165 SCF= 29 Eeigen=-4348.9073413189035 (Hartree) NormRD= 0.0000000184154 SCF= 30 Eeigen=-4348.9072616246758 (Hartree) NormRD= 0.0000000065465 SCF= 31 Eeigen=-4348.9072142243313 (Hartree) NormRD= 0.0000000023277 SCF= 32 Eeigen=-4348.9071860292161 (Hartree) NormRD= 0.0000000008278 SCF= 33 Eeigen=-4348.9071692582511 (Hartree) NormRD= 0.0000000002944 SCF= 34 Eeigen=-4348.9071610011106 (Hartree) NormRD= 0.0000000001306 SCF= 35 Eeigen=-4348.9071593856743 (Hartree) NormRD= 0.0000000001061 SCF= 36 Eeigen=-4348.9071591956281 (Hartree) NormRD= 0.0000000001034 SCF= 37 Eeigen=-4348.9071591756829 (Hartree) NormRD= 0.0000000001032 SCF= 38 Eeigen=-4348.9071591609663 (Hartree) NormRD= 0.0000000001029 SCF= 39 Eeigen=-4348.9071591462571 (Hartree) NormRD= 0.0000000001027 SCF= 40 Eeigen=-4348.9071591315569 (Hartree) NormRD= 0.0000000001025 SCF= 41 Eeigen=-4348.9071591169095 (Hartree) NormRD= 0.0000000001023 SCF= 42 Eeigen=-4348.9071591022457 (Hartree) NormRD= 0.0000000001021 SCF= 43 Eeigen=-4348.9071590875974 (Hartree) NormRD= 0.0000000001019 SCF= 44 Eeigen=-4348.9071590729782 (Hartree) NormRD= 0.0000000001017 SCF= 45 Eeigen=-4348.9071590583490 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1208.6516263356975 n= 2 l= 0 -186.8675285168985 n= 2 l= 1 -168.0386264724395 n= 3 l= 0 -37.6778925449278 n= 3 l= 1 -31.6079341041940 n= 3 l= 2 -22.2375752065497 n= 4 l= 0 -6.5889118052012 n= 4 l= 1 -4.6837881609184 n= 4 l= 2 -1.8412717594333 n= 5 l= 0 -0.6356586040560 n= 5 l= 1 -0.2586722719291 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4348.9071590583490 Ekin = 7472.6901374091949 EHart = 2819.5639838273100 Exc = -175.5577564782337 Eec = -17227.8706560025748 Etot = Ekin + EHart + Exc + Eec Etot = -7111.1742912443033 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63461647848560 l mu 0 1 0.09134801118395 l mu 0 2 0.67223323317338 l mu 0 3 1.53009960736525 l mu 0 4 2.61005855353263 l mu 1 0 -0.25721435687447 l mu 1 1 0.22841751010504 l mu 1 2 0.85902139848427 l mu 1 3 1.74926473711107 l mu 1 4 2.85651884269196 l mu 2 0 -1.83456125674125 l mu 2 1 0.12996829992852 l mu 2 2 0.54305779516977 l mu 2 3 1.24500440821338 l mu 2 4 2.21056294709540 l mu 3 0 0.34605468833559 l mu 3 1 0.70090625743781 l mu 3 2 1.17866254060596 l mu 3 3 1.92990362141042 l mu 3 4 2.94982684314069 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5