*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 9000 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-690.6235880779421 (Hartree) NormRD= 3.2010326206263 SCF= 2 Eeigen=-689.7397181172297 (Hartree) NormRD= 2.9947086552367 SCF= 3 Eeigen=-689.5314419062038 (Hartree) NormRD= 2.8951933141164 SCF= 4 Eeigen=-687.3689806967709 (Hartree) NormRD= 1.3576710720507 SCF= 5 Eeigen=-710.4140446857273 (Hartree) NormRD= 3.3274408565884 SCF= 6 Eeigen=-696.7886668373911 (Hartree) NormRD= 0.5493868805542 SCF= 7 Eeigen=-689.0717430947367 (Hartree) NormRD= 0.1098370357627 SCF= 8 Eeigen=-684.6974298979457 (Hartree) NormRD= 0.0228964394706 SCF= 9 Eeigen=-683.2320131145987 (Hartree) NormRD= 0.0096653363683 SCF= 10 Eeigen=-683.0197111117178 (Hartree) NormRD= 0.0008132917901 SCF= 11 Eeigen=-682.8665081954468 (Hartree) NormRD= 0.0000633132649 SCF= 12 Eeigen=-682.9101102280600 (Hartree) NormRD= 0.0000093184379 SCF= 13 Eeigen=-682.8459462428552 (Hartree) NormRD= 0.0000050751697 SCF= 14 Eeigen=-682.9034257646706 (Hartree) NormRD= 0.0000045831953 SCF= 15 Eeigen=-682.8474354620985 (Hartree) NormRD= 0.0000041914163 SCF= 16 Eeigen=-682.9011953700763 (Hartree) NormRD= 0.0000038818255 SCF= 17 Eeigen=-682.8495021682438 (Hartree) NormRD= 0.0000036119931 SCF= 18 Eeigen=-682.8993673426085 (Hartree) NormRD= 0.0000033614018 SCF= 19 Eeigen=-682.8512663341241 (Hartree) NormRD= 0.0000031276838 SCF= 20 Eeigen=-682.8976653390134 (Hartree) NormRD= 0.0000029102323 SCF= 21 Eeigen=-682.8529086277529 (Hartree) NormRD= 0.0000027077074 SCF= 22 Eeigen=-682.8960787869001 (Hartree) NormRD= 0.0000025191833 SCF= 23 Eeigen=-682.8544383893693 (Hartree) NormRD= 0.0000023436415 SCF= 24 Eeigen=-682.8946005355656 (Hartree) NormRD= 0.0000021802329 SCF= 25 Eeigen=-682.8558636411153 (Hartree) NormRD= 0.0000020280892 SCF= 26 Eeigen=-682.8932233135708 (Hartree) NormRD= 0.0000018864675 SCF= 27 Eeigen=-682.8571915657700 (Hartree) NormRD= 0.0000017546175 SCF= 28 Eeigen=-682.8919402290607 (Hartree) NormRD= 0.0000016318925 SCF= 29 Eeigen=-682.8584288121610 (Hartree) NormRD= 0.0000015176433 SCF= 30 Eeigen=-682.8907448462109 (Hartree) NormRD= 0.0000014113071 SCF= 31 Eeigen=-682.8595815701985 (Hartree) NormRD= 0.0000013123221 SCF= 32 Eeigen=-682.8896311678242 (Hartree) NormRD= 0.0000012201987 SCF= 33 Eeigen=-682.8606556070434 (Hartree) NormRD= 0.0000011344506 SCF= 34 Eeigen=-682.8885936070037 (Hartree) NormRD= 0.0000010546522 SCF= 35 Eeigen=-682.8616562964035 (Hartree) NormRD= 0.0000009803823 SCF= 36 Eeigen=-682.8876269591734 (Hartree) NormRD= 0.0000008792876 SCF= 37 Eeigen=-682.8631283911070 (Hartree) NormRD= 0.0000008194491 SCF= 38 Eeigen=-682.8869342534863 (Hartree) NormRD= 0.0000007671390 SCF= 39 Eeigen=-682.8639492794667 (Hartree) NormRD= 0.0000007153028 SCF= 40 Eeigen=-682.8861573704653 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.4847818678243 n= 2 l= 0 -27.2020012689523 n= 2 l= 1 -23.0918481742589 n= 3 l= 0 -3.0668528454047 n= 3 l= 1 -1.9411954902446 n= 3 l= 2 -0.1880224866257 n= 4 l= 0 -0.1202554929766 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -682.8861573704653 Ekin = 1166.3224993196357 EHart = 489.5516156632984 Exc = -49.8299956544578 Eec = -2762.3332455600839 Etot = Ekin + EHart + Exc + Eec Etot = -1156.2891262316077 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.06503086470002 l mu 0 1 -0.13606923912412 l mu 0 2 0.58025780672457 l mu 0 3 1.71319962156866 l mu 0 4 3.23046880637395 l mu 1 0 -1.93753324095359 l mu 1 1 0.07324052787652 l mu 1 2 0.82317185424570 l mu 1 3 2.02859435852792 l mu 1 4 3.64515581488597 l mu 2 0 -0.18368040399682 l mu 2 1 0.40051654755739 l mu 2 2 1.25839961426436 l mu 2 3 2.53425774120979 l mu 2 4 4.23149965287365 l mu 3 0 0.62527063568279 l mu 3 1 1.48655862233015 l mu 3 2 2.65145382202835 l mu 3 3 4.14665238156314 l mu 3 4 5.99672247056523 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5