*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< 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 3.90000 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=-8049.7622060843478 (Hartree) NormRD=91688.2896894662845 SCF= 2 Eeigen=-7879.6153820824038 (Hartree) NormRD=89423.5074732540234 SCF= 3 Eeigen=-7868.6137618099610 (Hartree) NormRD=81913.6426895991899 SCF= 4 Eeigen=-7752.2378045875985 (Hartree) NormRD=27552.2520570554479 SCF= 5 Eeigen=-7596.7648735524645 (Hartree) NormRD=8552.3298925992676 SCF= 6 Eeigen=-7292.2496629970656 (Hartree) NormRD=2915.4754508915230 SCF= 7 Eeigen=-7210.3969162775247 (Hartree) NormRD=994.3207800998780 SCF= 8 Eeigen=-7207.1456925532002 (Hartree) NormRD=340.2603940206874 SCF= 9 Eeigen=-7208.4777664499743 (Hartree) NormRD=117.6004524214800 SCF= 10 Eeigen=-7207.6472923456849 (Hartree) NormRD= 40.9912805286529 SCF= 11 Eeigen=-7207.0833310656599 (Hartree) NormRD= 14.3695011723244 SCF= 12 Eeigen=-7206.3099690229446 (Hartree) NormRD= 5.0580051990758 SCF= 13 Eeigen=-7205.8531399892154 (Hartree) NormRD= 1.7856126952941 SCF= 14 Eeigen=-7205.4684124478126 (Hartree) NormRD= 0.6318853034067 SCF= 15 Eeigen=-7205.2552203824062 (Hartree) NormRD= 0.2239272042019 SCF= 16 Eeigen=-7205.0978947584890 (Hartree) NormRD= 0.0794538667805 SCF= 17 Eeigen=-7205.0129378188267 (Hartree) NormRD= 0.0282198573607 SCF= 18 Eeigen=-7204.9536060432993 (Hartree) NormRD= 0.0100301375967 SCF= 19 Eeigen=-7204.9220498517507 (Hartree) NormRD= 0.0035672041423 SCF= 20 Eeigen=-7204.9007090482019 (Hartree) NormRD= 0.0012692039368 SCF= 21 Eeigen=-7204.8894549351025 (Hartree) NormRD= 0.0004517582305 SCF= 22 Eeigen=-7204.8820043295591 (Hartree) NormRD= 0.0001608351667 SCF= 23 Eeigen=-7204.8781042183073 (Hartree) NormRD= 0.0000572751828 SCF= 24 Eeigen=-7204.8755576980529 (Hartree) NormRD= 0.0000203985404 SCF= 25 Eeigen=-7204.8742353182879 (Hartree) NormRD= 0.0000072661296 SCF= 26 Eeigen=-7204.8733807842209 (Hartree) NormRD= 0.0000025883323 SCF= 27 Eeigen=-7204.8729411522181 (Hartree) NormRD= 0.0000009221105 SCF= 28 Eeigen=-7204.8726593373731 (Hartree) NormRD= 0.0000003285007 SCF= 29 Eeigen=-7204.8725160445656 (Hartree) NormRD= 0.0000001170359 SCF= 30 Eeigen=-7204.8724248050439 (Hartree) NormRD= 0.0000000416944 SCF= 31 Eeigen=-7204.8723791328157 (Hartree) NormRD= 0.0000000148544 SCF= 32 Eeigen=-7204.8723502276389 (Hartree) NormRD= 0.0000000052917 SCF= 33 Eeigen=-7204.8723360714430 (Hartree) NormRD= 0.0000000018852 SCF= 34 Eeigen=-7204.8723271662948 (Hartree) NormRD= 0.0000000006715 SCF= 35 Eeigen=-7204.8723229436500 (Hartree) NormRD= 0.0000000002392 SCF= 36 Eeigen=-7204.8723211720244 (Hartree) NormRD= 0.0000000001272 SCF= 37 Eeigen=-7204.8723209046511 (Hartree) NormRD= 0.0000000001113 SCF= 38 Eeigen=-7204.8723208731917 (Hartree) NormRD= 0.0000000001094 SCF= 39 Eeigen=-7204.8723208693809 (Hartree) NormRD= 0.0000000001092 SCF= 40 Eeigen=-7204.8723208655738 (Hartree) NormRD= 0.0000000001090 SCF= 41 Eeigen=-7204.8723208617848 (Hartree) NormRD= 0.0000000001088 SCF= 42 Eeigen=-7204.8723208579831 (Hartree) NormRD= 0.0000000001086 SCF= 43 Eeigen=-7204.8723208542115 (Hartree) NormRD= 0.0000000001083 SCF= 44 Eeigen=-7204.8723208504161 (Hartree) NormRD= 0.0000000001081 SCF= 45 Eeigen=-7204.8723208466281 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1896.7688857263593 n= 2 l= 0 -314.7253925855782 n= 2 l= 1 -280.5893476696623 n= 3 l= 0 -69.7666732898506 n= 3 l= 1 -59.2679721615190 n= 3 l= 2 -45.0137222485900 n= 4 l= 0 -13.7648991200862 n= 4 l= 1 -10.3022323367783 n= 4 l= 2 -5.3934403039111 n= 4 l= 3 -0.0793927744859 n= 5 l= 0 -1.7169413424539 n= 5 l= 1 -0.9014342951210 n= 6 l= 0 -0.1173287220524 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7204.8723208466281 Ekin = 12604.9123235730622 EHart = 4570.5062255257699 Exc = -248.7712351300600 Eec = -28620.6782909509566 Etot = Ekin + EHart + Exc + Eec Etot = -11694.0309769821852 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.71553010557371 l mu 0 1 -0.11906560685536 l mu 0 2 0.23907212008616 l mu 0 3 0.79453337570876 l mu 0 4 1.55381318270669 l mu 1 0 -0.89960069247573 l mu 1 1 0.00521073028854 l mu 1 2 0.38433472354028 l mu 1 3 0.97955302944577 l mu 1 4 1.77199950876241 l mu 2 0 -0.02974387642893 l mu 2 1 0.22814350887171 l mu 2 2 0.68426066704570 l mu 2 3 1.33589615244795 l mu 2 4 2.17067185575003 l mu 3 0 -0.06505941635063 l mu 3 1 0.25315265945076 l mu 3 2 0.65735463458694 l mu 3 3 1.23962060370358 l mu 3 4 2.01848966147906 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5