*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-18912.0388183310497 (Hartree) NormRD=323394.8747605039971 SCF= 2 Eeigen=-15810.0381618727988 (Hartree) NormRD=336224.6472366621019 SCF= 3 Eeigen=-15163.8105150337688 (Hartree) NormRD=309614.7799143522861 SCF= 4 Eeigen=-15171.1545336823892 (Hartree) NormRD=301537.0851589803351 SCF= 5 Eeigen=-15566.8075007560310 (Hartree) NormRD=141542.8460017120233 SCF= 6 Eeigen=-14975.5804305968577 (Hartree) NormRD=63956.1611874162991 SCF= 7 Eeigen=-14444.7051368707180 (Hartree) NormRD=30743.5203451945781 SCF= 8 Eeigen=-14296.0184470871263 (Hartree) NormRD=14497.9477681799308 SCF= 9 Eeigen=-14217.6844886812814 (Hartree) NormRD=6857.4078119241221 SCF= 10 Eeigen=-14181.0708875287328 (Hartree) NormRD=3253.1063223953402 SCF= 11 Eeigen=-14166.6495784468752 (Hartree) NormRD=1547.7535147725773 SCF= 12 Eeigen=-14162.6612953415570 (Hartree) NormRD=738.4968172633160 SCF= 13 Eeigen=-14162.8701162426441 (Hartree) NormRD=353.3409391191145 SCF= 14 Eeigen=-14164.3521428034583 (Hartree) NormRD=169.4974046518007 SCF= 15 Eeigen=-14165.9054050199247 (Hartree) NormRD= 81.4998311676337 SCF= 16 Eeigen=-14167.1325303126705 (Hartree) NormRD= 39.2725558374690 SCF= 17 Eeigen=-14167.9789864102258 (Hartree) NormRD= 18.9592511167471 SCF= 18 Eeigen=-14168.5112602420195 (Hartree) NormRD= 9.1677417329932 SCF= 19 Eeigen=-14168.8211803229206 (Hartree) NormRD= 4.4397106591276 SCF= 20 Eeigen=-14168.9869198948018 (Hartree) NormRD= 2.1524153925421 SCF= 21 Eeigen=-14169.0651156189579 (Hartree) NormRD= 1.0446080206878 SCF= 22 Eeigen=-14169.0938874449785 (Hartree) NormRD= 0.5073969274752 SCF= 23 Eeigen=-14169.0967157120394 (Hartree) NormRD= 0.2466395887773 SCF= 24 Eeigen=-14169.0868628147582 (Hartree) NormRD= 0.1199624988359 SCF= 25 Eeigen=-14169.0722690153016 (Hartree) NormRD= 0.0583783005834 SCF= 26 Eeigen=-14169.0570613543769 (Hartree) NormRD= 0.0284211847687 SCF= 27 Eeigen=-14169.0431125488176 (Hartree) NormRD= 0.0138415453164 SCF= 28 Eeigen=-14169.0313327882450 (Hartree) NormRD= 0.0067430007627 SCF= 29 Eeigen=-14169.0213758791087 (Hartree) NormRD= 0.0032855989137 SCF= 30 Eeigen=-14169.0136617943444 (Hartree) NormRD= 0.0016012336595 SCF= 31 Eeigen=-14169.0077415094584 (Hartree) NormRD= 0.0007804689130 SCF= 32 Eeigen=-14169.0032486990531 (Hartree) NormRD= 0.0003804537382 SCF= 33 Eeigen=-14168.9998754096068 (Hartree) NormRD= 0.0001854729525 SCF= 34 Eeigen=-14168.9973661251479 (Hartree) NormRD= 0.0000904234268 SCF= 35 Eeigen=-14168.9955143695843 (Hartree) NormRD= 0.0000440853116 SCF= 36 Eeigen=-14168.9941571095860 (Hartree) NormRD= 0.0000214937350 SCF= 37 Eeigen=-14168.9931680703194 (Hartree) NormRD= 0.0000104792119 SCF= 38 Eeigen=-14168.9924509614393 (Hartree) NormRD= 0.0000051090359 SCF= 39 Eeigen=-14168.9919332767040 (Hartree) NormRD= 0.0000024907990 SCF= 40 Eeigen=-14168.9915609782547 (Hartree) NormRD= 0.0000012142956 SCF= 41 Eeigen=-14168.9912941327875 (Hartree) NormRD= 0.0000005919614 SCF= 42 Eeigen=-14168.9911034396264 (Hartree) NormRD= 0.0000002885649 SCF= 43 Eeigen=-14168.9909675278723 (Hartree) NormRD= 0.0000001406608 SCF= 44 Eeigen=-14168.9908708910843 (Hartree) NormRD= 0.0000000685616 SCF= 45 Eeigen=-14168.9908023275784 (Hartree) NormRD= 0.0000000334169 SCF= 46 Eeigen=-14168.9907537769832 (Hartree) NormRD= 0.0000000162865 SCF= 47 Eeigen=-14168.9907194587704 (Hartree) NormRD= 0.0000000079372 SCF= 48 Eeigen=-14168.9906952402434 (Hartree) NormRD= 0.0000000038680 SCF= 49 Eeigen=-14168.9906781748650 (Hartree) NormRD= 0.0000000018848 SCF= 50 Eeigen=-14168.9906661665191 (Hartree) NormRD= 0.0000000009184 SCF= 51 Eeigen=-14168.9906577273960 (Hartree) NormRD= 0.0000000004475 SCF= 52 Eeigen=-14168.9906522869678 (Hartree) NormRD= 0.0000000002337 SCF= 53 Eeigen=-14168.9906505206272 (Hartree) NormRD= 0.0000000001793 SCF= 54 Eeigen=-14168.9906501586211 (Hartree) NormRD= 0.0000000001690 SCF= 55 Eeigen=-14168.9906500956440 (Hartree) NormRD= 0.0000000001673 SCF= 56 Eeigen=-14168.9906500833931 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-14168.9906500713096 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-14168.9906500591969 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-14168.9906500471843 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-14168.9906500350098 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-14168.9906500229499 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-14168.9906500108864 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-14168.9906499987956 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-14168.9906499867866 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-14168.9906499747685 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3482.6677437542185 n= 2 l= 0 -632.3119247268528 n= 2 l= 1 -543.0465302859898 n= 3 l= 0 -154.3054356603567 n= 3 l= 1 -128.8933509023799 n= 3 l= 2 -102.3073603199446 n= 4 l= 0 -36.2508884394437 n= 4 l= 1 -27.8739609712675 n= 4 l= 2 -17.9836341623946 n= 4 l= 3 -7.1025210763684 n= 5 l= 0 -6.7550101617571 n= 5 l= 1 -4.3098842912945 n= 5 l= 2 -1.4663901620981 n= 6 l= 0 -0.7026198174782 n= 6 l= 1 -0.2503809270869 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14168.9906499747685 Ekin = 25956.5721597101438 EHart = 8740.2876293174886 Exc = -400.3479761111685 Eec = -57074.5423535595764 Etot = Ekin + EHart + Exc + Eec Etot = -22778.0305406431144 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.70101760451947 l mu 0 1 0.02877127985545 l mu 0 2 0.44540600461335 l mu 0 3 1.08332613242838 l mu 0 4 1.90992553292977 l mu 1 0 -0.24905935491611 l mu 1 1 0.15375184457983 l mu 1 2 0.62473867595907 l mu 1 3 1.30124928648855 l mu 1 4 2.14993248303662 l mu 2 0 -1.46189572511023 l mu 2 1 0.10057238945670 l mu 2 2 0.42199576908884 l mu 2 3 0.96494786307595 l mu 2 4 1.71110279281066 l mu 3 0 0.26225284398899 l mu 3 1 0.54745161368355 l mu 3 2 0.95247809019636 l mu 3 3 1.55821232082861 l mu 3 4 2.35874172933123 l mu 4 0 0.44981169612803 l mu 4 1 0.93419784225403 l mu 4 2 1.56407777698361 l mu 4 3 2.35439661461733 l mu 4 4 3.32126249733107 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5