*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.80000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-564.2139701590195 (Hartree) NormRD= 0.0223939201925 SCF= 2 Eeigen=-563.5434382531989 (Hartree) NormRD= 0.0150134857346 SCF= 3 Eeigen=-563.5195708248359 (Hartree) NormRD= 0.0148080552479 SCF= 4 Eeigen=-561.7902461890933 (Hartree) NormRD= 0.0043229824906 SCF= 5 Eeigen=-560.4790509039815 (Hartree) NormRD= 0.0017588606779 SCF= 6 Eeigen=-559.7025976474345 (Hartree) NormRD= 0.0005416112259 SCF= 7 Eeigen=-559.6822579479373 (Hartree) NormRD= 0.0000485382481 SCF= 8 Eeigen=-559.4663365214875 (Hartree) NormRD= 0.0000295632046 SCF= 9 Eeigen=-559.6192006916446 (Hartree) NormRD= 0.0000278970378 SCF= 10 Eeigen=-559.4659238399258 (Hartree) NormRD= 0.0000252870597 SCF= 11 Eeigen=-559.6111634890929 (Hartree) NormRD= 0.0000230588481 SCF= 12 Eeigen=-559.4723538960084 (Hartree) NormRD= 0.0000210062143 SCF= 13 Eeigen=-559.6048146137690 (Hartree) NormRD= 0.0000191405468 SCF= 14 Eeigen=-559.4783564890902 (Hartree) NormRD= 0.0000174405004 SCF= 15 Eeigen=-559.5990584436505 (Hartree) NormRD= 0.0000158914650 SCF= 16 Eeigen=-559.4838342585546 (Hartree) NormRD= 0.0000144803333 SCF= 17 Eeigen=-559.5938209750881 (Hartree) NormRD= 0.0000131953419 SCF= 18 Eeigen=-559.4888218862992 (Hartree) NormRD= 0.0000120239270 SCF= 19 Eeigen=-559.5890457372180 (Hartree) NormRD= 0.0000109564359 SCF= 20 Eeigen=-559.4933694040174 (Hartree) NormRD= 0.0000099832943 SCF= 21 Eeigen=-559.5846926678801 (Hartree) NormRD= 0.0000090964949 SCF= 22 Eeigen=-559.4975158218592 (Hartree) NormRD= 0.0000082881085 SCF= 23 Eeigen=-559.5807244286963 (Hartree) NormRD= 0.0000075514550 SCF= 24 Eeigen=-559.5012964887871 (Hartree) NormRD= 0.0000068799675 SCF= 25 Eeigen=-559.5771069619497 (Hartree) NormRD= 0.0000062687998 SCF= 26 Eeigen=-559.5047339466275 (Hartree) NormRD= 0.0000057123462 SCF= 27 Eeigen=-559.5738171310950 (Hartree) NormRD= 0.0000052052623 SCF= 28 Eeigen=-559.5078691148567 (Hartree) NormRD= 0.0000047430175 SCF= 29 Eeigen=-559.5708183144317 (Hartree) NormRD= 0.0000043217588 SCF= 30 Eeigen=-559.5107277048360 (Hartree) NormRD= 0.0000039383058 SCF= 31 Eeigen=-559.5680936673054 (Hartree) NormRD= 0.0000035893223 SCF= 32 Eeigen=-559.5133266570283 (Hartree) NormRD= 0.0000032712035 SCF= 33 Eeigen=-559.5656088354091 (Hartree) NormRD= 0.0000029812562 SCF= 34 Eeigen=-559.5156960197518 (Hartree) NormRD= 0.0000027169365 SCF= 35 Eeigen=-559.5633435233692 (Hartree) NormRD= 0.0000024758081 SCF= 36 Eeigen=-559.5178692314458 (Hartree) NormRD= 0.0000022555688 SCF= 37 Eeigen=-559.5612726125667 (Hartree) NormRD= 0.0000020547908 SCF= 38 Eeigen=-559.5198455963866 (Hartree) NormRD= 0.0000018718092 SCF= 39 Eeigen=-559.5593836691909 (Hartree) NormRD= 0.0000017050661 SCF= 40 Eeigen=-559.5216473736532 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.3144115481644 n= 2 l= 0 -21.7825182040046 n= 2 l= 1 -18.3977267223828 n= 3 l= 0 -2.4668762803582 n= 3 l= 1 -1.5584940477917 n= 3 l= 2 -0.1427272985149 n= 4 l= 0 -0.1142643960035 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -559.5216473736532 Ekin = 938.8343872887793 EHart = 397.0562661314433 Exc = -42.9639536822835 Eec = -2235.6156064589500 Etot = Ekin + EHart + Exc + Eec Etot = -942.6889067210109 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.11321311544032 l mu 0 1 0.50210705257350 l mu 0 2 1.41027021965373 l mu 0 3 2.47590217516789 l mu 0 4 3.74792997104020 l mu 1 0 -1.55212342027382 l mu 1 1 0.04860132609549 l mu 1 2 0.68785222182222 l mu 1 3 1.70719559319751 l mu 1 4 3.06990416983459 l mu 2 0 -0.13772368018574 l mu 2 1 0.33205414116176 l mu 2 2 1.06547509806496 l mu 2 3 2.15914045151781 l mu 2 4 3.61267294447732 l mu 3 0 0.51231492712123 l mu 3 1 1.27930766569941 l mu 3 2 2.36877246293433 l mu 3 3 3.75547050039687 l mu 3 4 5.40340730918150 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5