*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cd7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 48 max.ocupied.N 5 total.electron 48.0000 valence.electron 18.0000 <<< 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 1.30000 local.origin.ratio 3.20000 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4709.5782424531881 (Hartree) NormRD=23554.3261459692803 SCF= 2 Eeigen=-3921.2358487982292 (Hartree) NormRD=22385.0895259224380 SCF= 3 Eeigen=-3831.9215326943945 (Hartree) NormRD=22380.2280739953021 SCF= 4 Eeigen=-3853.7010083610917 (Hartree) NormRD=7635.9061980147908 SCF= 5 Eeigen=-3548.3054210186688 (Hartree) NormRD=2308.7001337095403 SCF= 6 Eeigen=-3438.5185708262961 (Hartree) NormRD=789.1217014070342 SCF= 7 Eeigen=-3399.7554588723983 (Hartree) NormRD=269.9933552572269 SCF= 8 Eeigen=-3386.4797686611150 (Hartree) NormRD= 92.6482267615838 SCF= 9 Eeigen=-3380.3257964030795 (Hartree) NormRD= 31.9775113031709 SCF= 10 Eeigen=-3376.5981963939471 (Hartree) NormRD= 11.1032233077089 SCF= 11 Eeigen=-3374.2646798499441 (Hartree) NormRD= 3.8735812967541 SCF= 12 Eeigen=-3372.8268113679965 (Hartree) NormRD= 1.3562017504935 SCF= 13 Eeigen=-3371.9546643690996 (Hartree) NormRD= 0.4761486095783 SCF= 14 Eeigen=-3371.4326232412436 (Hartree) NormRD= 0.1675761311607 SCF= 15 Eeigen=-3371.1234210488738 (Hartree) NormRD= 0.0590689135233 SCF= 16 Eeigen=-3370.9407133358222 (Hartree) NormRD= 0.0208511466505 SCF= 17 Eeigen=-3370.8339275762910 (Hartree) NormRD= 0.0073693817721 SCF= 18 Eeigen=-3370.7713577193163 (Hartree) NormRD= 0.0026072456384 SCF= 19 Eeigen=-3370.7348621378296 (Hartree) NormRD= 0.0009232418399 SCF= 20 Eeigen=-3370.7135949026119 (Hartree) NormRD= 0.0003271717343 SCF= 21 Eeigen=-3370.7012121064913 (Hartree) NormRD= 0.0001160152489 SCF= 22 Eeigen=-3370.6940058884256 (Hartree) NormRD= 0.0000411615816 SCF= 23 Eeigen=-3370.6898136412356 (Hartree) NormRD= 0.0000146106892 SCF= 24 Eeigen=-3370.6873754178082 (Hartree) NormRD= 0.0000051882085 SCF= 25 Eeigen=-3370.6859591248540 (Hartree) NormRD= 0.0000018429318 SCF= 26 Eeigen=-3370.6851351987175 (Hartree) NormRD= 0.0000006548159 SCF= 27 Eeigen=-3370.6846564320726 (Hartree) NormRD= 0.0000002327641 SCF= 28 Eeigen=-3370.6845773402006 (Hartree) NormRD= 0.0000000828227 SCF= 29 Eeigen=-3370.6841984854386 (Hartree) NormRD= 0.0000000293856 SCF= 30 Eeigen=-3370.6841224768441 (Hartree) NormRD= 0.0000000104508 SCF= 31 Eeigen=-3370.6840669611529 (Hartree) NormRD= 0.0000000037161 SCF= 32 Eeigen=-3370.6840353948655 (Hartree) NormRD= 0.0000000013215 SCF= 33 Eeigen=-3370.6840169956668 (Hartree) NormRD= 0.0000000004697 SCF= 34 Eeigen=-3370.6840077958218 (Hartree) NormRD= 0.0000000001671 SCF= 35 Eeigen=-3370.6840050159972 (Hartree) NormRD= 0.0000000001097 SCF= 36 Eeigen=-3370.6840046460666 (Hartree) NormRD= 0.0000000001029 SCF= 37 Eeigen=-3370.6840046068264 (Hartree) NormRD= 0.0000000001022 SCF= 38 Eeigen=-3370.6840045954964 (Hartree) NormRD= 0.0000000001020 SCF= 39 Eeigen=-3370.6840045841564 (Hartree) NormRD= 0.0000000001017 SCF= 40 Eeigen=-3370.6840045728477 (Hartree) NormRD= 0.0000000001015 SCF= 41 Eeigen=-3370.6840045615281 (Hartree) NormRD= 0.0000000001013 SCF= 42 Eeigen=-3370.6840045502358 (Hartree) NormRD= 0.0000000001011 SCF= 43 Eeigen=-3370.6840045389540 (Hartree) NormRD= 0.0000000001009 SCF= 44 Eeigen=-3370.6840045276713 (Hartree) NormRD= 0.0000000001007 SCF= 45 Eeigen=-3370.6840045164231 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -972.4218809705872 n= 2 l= 0 -144.4528141337610 n= 2 l= 1 -129.8210629728055 n= 3 l= 0 -26.8836770904913 n= 3 l= 1 -22.1127725516687 n= 3 l= 2 -14.4426888616333 n= 4 l= 0 -3.8643666791313 n= 4 l= 1 -2.4583099024718 n= 4 l= 2 -0.4246785471317 n= 5 l= 0 -0.2059900595779 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3370.6840045164231 Ekin = 5822.5456528218901 EHart = 2269.0844345943970 Exc = -149.4914835035796 Eec = -13533.1688019475478 Etot = Ekin + EHart + Exc + Eec Etot = -5591.0301980348404 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20524483555245 l mu 0 1 0.24572446589901 l mu 0 2 0.89784690619220 l mu 0 3 1.77467808048764 l mu 0 4 2.78455078144589 l mu 1 0 -2.45486042577204 l mu 1 1 -0.01707339284855 l mu 1 2 0.40092904658469 l mu 1 3 1.09625214682159 l mu 1 4 2.05430890743510 l mu 2 0 -0.42161948231229 l mu 2 1 0.21877505706423 l mu 2 2 0.72922212779077 l mu 2 3 1.50112278585737 l mu 2 4 2.52044954342981 l mu 3 0 0.38117910187935 l mu 3 1 0.87228377776744 l mu 3 2 1.48008747996693 l mu 3 3 2.24087996705732 l mu 3 4 3.23658607646287 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5