*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 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 7.50000 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=-4414.3384544697838 (Hartree) NormRD=30344.7222497162002 SCF= 2 Eeigen=-4412.0251995081398 (Hartree) NormRD=30315.6304776463949 SCF= 3 Eeigen=-4541.6783710403952 (Hartree) NormRD=10266.4029145886889 SCF= 4 Eeigen=-4410.6915633201625 (Hartree) NormRD=3509.2966938456029 SCF= 5 Eeigen=-4128.5115439714573 (Hartree) NormRD=1047.1758395625957 SCF= 6 Eeigen=-4055.7066521443126 (Hartree) NormRD=432.4178372233659 SCF= 7 Eeigen=-3994.0691264436655 (Hartree) NormRD=144.7856586307438 SCF= 8 Eeigen=-3968.8848419691662 (Hartree) NormRD= 49.6161275780270 SCF= 9 Eeigen=-3952.9958008750523 (Hartree) NormRD= 18.3646710191471 SCF= 10 Eeigen=-3946.3554981355951 (Hartree) NormRD= 6.3776315739659 SCF= 11 Eeigen=-3943.3429734808842 (Hartree) NormRD= 2.2244846060806 SCF= 12 Eeigen=-3941.8458815546805 (Hartree) NormRD= 0.7781287650843 SCF= 13 Eeigen=-3941.0730648804206 (Hartree) NormRD= 0.2727188930910 SCF= 14 Eeigen=-3940.6646578849591 (Hartree) NormRD= 0.0957393260219 SCF= 15 Eeigen=-3940.4453805261855 (Hartree) NormRD= 0.0336589775885 SCF= 16 Eeigen=-3940.3259198388996 (Hartree) NormRD= 0.0118501640774 SCF= 17 Eeigen=-3940.2596573175601 (Hartree) NormRD= 0.0041765111119 SCF= 18 Eeigen=-3940.2228663775195 (Hartree) NormRD= 0.0014736038557 SCF= 19 Eeigen=-3940.2021731878685 (Hartree) NormRD= 0.0005204628867 SCF= 20 Eeigen=-3940.1904199051523 (Hartree) NormRD= 0.0001839947304 SCF= 21 Eeigen=-3940.1836691646827 (Hartree) NormRD= 0.0000651022899 SCF= 22 Eeigen=-3940.1797815178634 (Hartree) NormRD= 0.0000230530632 SCF= 23 Eeigen=-3940.1775266254017 (Hartree) NormRD= 0.0000081690207 SCF= 24 Eeigen=-3940.1762118157922 (Hartree) NormRD= 0.0000028966012 SCF= 25 Eeigen=-3940.1754419270655 (Hartree) NormRD= 0.0000010276717 SCF= 26 Eeigen=-3940.1749895935468 (Hartree) NormRD= 0.0000003647861 SCF= 27 Eeigen=-3940.1747231226127 (Hartree) NormRD= 0.0000001295547 SCF= 28 Eeigen=-3940.1745853411730 (Hartree) NormRD= 0.0000000460213 SCF= 29 Eeigen=-3940.1744781524108 (Hartree) NormRD= 0.0000000163533 SCF= 30 Eeigen=-3940.1744200092439 (Hartree) NormRD= 0.0000000058129 SCF= 31 Eeigen=-3940.1743863088868 (Hartree) NormRD= 0.0000000020668 SCF= 32 Eeigen=-3940.1743664634478 (Hartree) NormRD= 0.0000000007350 SCF= 33 Eeigen=-3940.1743547315050 (Hartree) NormRD= 0.0000000002614 SCF= 34 Eeigen=-3940.1743496286449 (Hartree) NormRD= 0.0000000001293 SCF= 35 Eeigen=-3940.1743486947498 (Hartree) NormRD= 0.0000000001101 SCF= 36 Eeigen=-3940.1743485834522 (Hartree) NormRD= 0.0000000001079 SCF= 37 Eeigen=-3940.1743485713255 (Hartree) NormRD= 0.0000000001076 SCF= 38 Eeigen=-3940.1743485602428 (Hartree) NormRD= 0.0000000001074 SCF= 39 Eeigen=-3940.1743485491952 (Hartree) NormRD= 0.0000000001072 SCF= 40 Eeigen=-3940.1743485381385 (Hartree) NormRD= 0.0000000001070 SCF= 41 Eeigen=-3940.1743485271104 (Hartree) NormRD= 0.0000000001068 SCF= 42 Eeigen=-3940.1743485160755 (Hartree) NormRD= 0.0000000001065 SCF= 43 Eeigen=-3940.1743485050488 (Hartree) NormRD= 0.0000000001063 SCF= 44 Eeigen=-3940.1743484940430 (Hartree) NormRD= 0.0000000001061 SCF= 45 Eeigen=-3940.1743484830572 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.7043171913551 n= 2 l= 0 -169.1216092187285 n= 2 l= 1 -152.0946888731942 n= 3 l= 0 -33.1145739457718 n= 3 l= 1 -27.5952509275574 n= 3 l= 2 -18.9252054752346 n= 4 l= 0 -5.4257029284029 n= 4 l= 1 -3.7323494254734 n= 4 l= 2 -1.2202741664603 n= 5 l= 0 -0.4671486166515 n= 5 l= 1 -0.1730376356462 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3940.1743484830572 Ekin = 6780.9864889112541 EHart = 2590.6294071568254 Exc = -164.9160833357485 Eec = -15683.7001319876526 Etot = Ekin + EHart + Exc + Eec Etot = -6477.0003192553213 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.46608748609503 l mu 0 1 0.09044751001773 l mu 0 2 0.60604963095818 l mu 0 3 1.35939418308155 l mu 0 4 2.30834306010964 l mu 1 0 -0.17176228500986 l mu 1 1 0.21693645822283 l mu 1 2 0.77036945014002 l mu 1 3 1.53216808397353 l mu 1 4 2.44876992388185 l mu 2 0 -1.21453767973512 l mu 2 1 0.12277060547738 l mu 2 2 0.50131051665125 l mu 2 3 1.12336046550831 l mu 2 4 1.96991403310290 l mu 3 0 0.30299720696945 l mu 3 1 0.68094068339486 l mu 3 2 1.15351868380243 l mu 3 3 1.79358603040356 l mu 3 4 2.65945804409215 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5