*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb5.0 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 1.946 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 5.00000 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=-4414.1779362757661 (Hartree) NormRD=30345.5894340519553 SCF= 2 Eeigen=-4411.8650439539824 (Hartree) NormRD=30316.4915969711838 SCF= 3 Eeigen=-4541.5207087209938 (Hartree) NormRD=10265.8514621396534 SCF= 4 Eeigen=-4410.3494581027680 (Hartree) NormRD=3510.0256302848929 SCF= 5 Eeigen=-4128.1592470021906 (Hartree) NormRD=1047.2805030477498 SCF= 6 Eeigen=-4054.9303471518429 (Hartree) NormRD=432.1539238815252 SCF= 7 Eeigen=-3989.7824463887341 (Hartree) NormRD=148.1441261430476 SCF= 8 Eeigen=-3962.5522618235782 (Hartree) NormRD= 50.6684795152591 SCF= 9 Eeigen=-3948.2160652357607 (Hartree) NormRD= 17.5129946415969 SCF= 10 Eeigen=-3941.5967662947405 (Hartree) NormRD= 6.0863827081748 SCF= 11 Eeigen=-3938.1873959236104 (Hartree) NormRD= 2.1218554971958 SCF= 12 Eeigen=-3936.3558294133063 (Hartree) NormRD= 0.7415257609126 SCF= 13 Eeigen=-3935.3525102576286 (Hartree) NormRD= 0.2595893217899 SCF= 14 Eeigen=-3934.7944904382648 (Hartree) NormRD= 0.0910239445108 SCF= 15 Eeigen=-3934.4812145264491 (Hartree) NormRD= 0.0319621250333 SCF= 16 Eeigen=-3934.3038948920507 (Hartree) NormRD= 0.0112382187592 SCF= 17 Eeigen=-3934.2027895111196 (Hartree) NormRD= 0.0039563971810 SCF= 18 Eeigen=-3934.1450499563243 (Hartree) NormRD= 0.0013944728089 SCF= 19 Eeigen=-3934.1115971952827 (Hartree) NormRD= 0.0004920302082 SCF= 20 Eeigen=-3934.0921801550949 (Hartree) NormRD= 0.0001737839515 SCF= 21 Eeigen=-3934.0808683856699 (Hartree) NormRD= 0.0000614368329 SCF= 22 Eeigen=-3934.0742554276276 (Hartree) NormRD= 0.0000217377427 SCF= 23 Eeigen=-3934.0703772753782 (Hartree) NormRD= 0.0000076971920 SCF= 24 Eeigen=-3934.0680967367907 (Hartree) NormRD= 0.0000027274022 SCF= 25 Eeigen=-3934.0667525366421 (Hartree) NormRD= 0.0000009670149 SCF= 26 Eeigen=-3934.0659586593410 (Hartree) NormRD= 0.0000003430456 SCF= 27 Eeigen=-3934.0654871795755 (Hartree) NormRD= 0.0000001217540 SCF= 28 Eeigen=-3934.0652101653282 (Hartree) NormRD= 0.0000000432311 SCF= 29 Eeigen=-3934.0650454660504 (Hartree) NormRD= 0.0000000153556 SCF= 30 Eeigen=-3934.0649476183853 (Hartree) NormRD= 0.0000000054560 SCF= 31 Eeigen=-3934.0648894637857 (Hartree) NormRD= 0.0000000019391 SCF= 32 Eeigen=-3934.0648548803915 (Hartree) NormRD= 0.0000000006893 SCF= 33 Eeigen=-3934.0648343035732 (Hartree) NormRD= 0.0000000002451 SCF= 34 Eeigen=-3934.0648258607575 (Hartree) NormRD= 0.0000000001277 SCF= 35 Eeigen=-3934.0648243685914 (Hartree) NormRD= 0.0000000001108 SCF= 36 Eeigen=-3934.0648241910981 (Hartree) NormRD= 0.0000000001089 SCF= 37 Eeigen=-3934.0648241707254 (Hartree) NormRD= 0.0000000001087 SCF= 38 Eeigen=-3934.0648241503359 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-3934.0648241299750 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-3934.0648241096569 (Hartree) NormRD= 0.0000000001080 SCF= 41 Eeigen=-3934.0648240893411 (Hartree) NormRD= 0.0000000001078 SCF= 42 Eeigen=-3934.0648240690516 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-3934.0648240487781 (Hartree) NormRD= 0.0000000001074 SCF= 44 Eeigen=-3934.0648240285354 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-3934.0648240083178 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.5582578727526 n= 2 l= 0 -168.9950880729750 n= 2 l= 1 -151.9688381866023 n= 3 l= 0 -32.9931014707760 n= 3 l= 1 -27.4723031050377 n= 3 l= 2 -18.8047233915840 n= 4 l= 0 -5.3077873147359 n= 4 l= 1 -3.6143521487611 n= 4 l= 2 -1.1054548674527 n= 5 l= 0 -0.3741094559228 n= 5 l= 1 -0.0577974670734 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3934.0648240083178 Ekin = 6781.9403659323470 EHart = 2596.4433594749289 Exc = -165.0672879060897 Eec = -15689.9763240045904 Etot = Ekin + EHart + Exc + Eec Etot = -6476.6598865034039 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.37299909859540 l mu 0 1 0.57425908229314 l mu 0 2 1.94179226850959 l mu 0 3 3.64705696289908 l mu 0 4 5.55325069665990 l mu 1 0 -0.05585729921973 l mu 1 1 0.84420411938832 l mu 1 2 2.18116150212595 l mu 1 3 3.77137287433126 l mu 1 4 5.82010017257529 l mu 2 0 -1.09990860868014 l mu 2 1 0.38540173526487 l mu 2 2 1.41557928432026 l mu 2 3 2.99852701379861 l mu 2 4 5.08434414878591 l mu 3 0 0.65228560292165 l mu 3 1 1.35516963877460 l mu 3 2 2.43907166079094 l mu 3 3 4.09754156746134 l mu 3 4 6.31069285990323 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5