*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn6.0 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 2.079 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 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=-690.6270053026842 (Hartree) NormRD= 3.1847857056738 SCF= 2 Eeigen=-689.7431831920480 (Hartree) NormRD= 2.9796520169436 SCF= 3 Eeigen=-689.5472179856343 (Hartree) NormRD= 2.8807422358843 SCF= 4 Eeigen=-687.5190240795202 (Hartree) NormRD= 1.2814628347354 SCF= 5 Eeigen=-709.5153140794449 (Hartree) NormRD= 3.0401748825808 SCF= 6 Eeigen=-696.4032215335410 (Hartree) NormRD= 0.4838788644161 SCF= 7 Eeigen=-688.9902266995471 (Hartree) NormRD= 0.0933419735648 SCF= 8 Eeigen=-684.9735827518483 (Hartree) NormRD= 0.0212531418536 SCF= 9 Eeigen=-683.6930738436957 (Hartree) NormRD= 0.0087368119973 SCF= 10 Eeigen=-683.6252827967517 (Hartree) NormRD= 0.0006852590466 SCF= 11 Eeigen=-683.4265496969842 (Hartree) NormRD= 0.0000749989389 SCF= 12 Eeigen=-683.5563873528353 (Hartree) NormRD= 0.0000306287257 SCF= 13 Eeigen=-683.4167624479968 (Hartree) NormRD= 0.0000265483802 SCF= 14 Eeigen=-683.5541344504676 (Hartree) NormRD= 0.0000260541035 SCF= 15 Eeigen=-683.4181712979841 (Hartree) NormRD= 0.0000255452437 SCF= 16 Eeigen=-683.5531238827871 (Hartree) NormRD= 0.0000251067766 SCF= 17 Eeigen=-683.4194287847549 (Hartree) NormRD= 0.0000246677448 SCF= 18 Eeigen=-683.5519806780455 (Hartree) NormRD= 0.0000242373746 SCF= 19 Eeigen=-683.4205998925704 (Hartree) NormRD= 0.0000238135695 SCF= 20 Eeigen=-683.5508277690699 (Hartree) NormRD= 0.0000233967230 SCF= 21 Eeigen=-683.4217446819052 (Hartree) NormRD= 0.0000229863672 SCF= 22 Eeigen=-683.5496883867711 (Hartree) NormRD= 0.0000225827843 SCF= 23 Eeigen=-683.4228718202755 (Hartree) NormRD= 0.0000221854746 SCF= 24 Eeigen=-683.5485652036002 (Hartree) NormRD= 0.0000217947421 SCF= 25 Eeigen=-683.4239825310806 (Hartree) NormRD= 0.0000214100923 SCF= 26 Eeigen=-683.5474583074837 (Hartree) NormRD= 0.0000210318192 SCF= 27 Eeigen=-683.4250771590836 (Hartree) NormRD= 0.0000206651314 SCF= 28 Eeigen=-683.5463996922797 (Hartree) NormRD= 0.0000203088025 SCF= 29 Eeigen=-683.4261285357487 (Hartree) NormRD= 0.0000199574019 SCF= 30 Eeigen=-683.5453480033011 (Hartree) NormRD= 0.0000196110718 SCF= 31 Eeigen=-683.4271659111137 (Hartree) NormRD= 0.0000192700822 SCF= 32 Eeigen=-683.5443135895996 (Hartree) NormRD= 0.0000189347148 SCF= 33 Eeigen=-683.4281888377629 (Hartree) NormRD= 0.0000186045351 SCF= 34 Eeigen=-683.5432943626068 (Hartree) NormRD= 0.0000182797855 SCF= 35 Eeigen=-683.4291970074911 (Hartree) NormRD= 0.0000179600776 SCF= 36 Eeigen=-683.5422899586479 (Hartree) NormRD= 0.0000176456311 SCF= 37 Eeigen=-683.4301905941123 (Hartree) NormRD= 0.0000173360778 SCF= 38 Eeigen=-683.5413001500295 (Hartree) NormRD= 0.0000170316245 SCF= 39 Eeigen=-683.4311698045972 (Hartree) NormRD= 0.0000167319195 SCF= 40 Eeigen=-683.5403247230822 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.5144966700996 n= 2 l= 0 -27.2293793637264 n= 2 l= 1 -23.1193206602869 n= 3 l= 0 -3.0922015036933 n= 3 l= 1 -1.9663335157107 n= 3 l= 2 -0.2115952964205 n= 4 l= 0 -0.1481340549780 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -683.5403247230822 Ekin = 1166.2289345057275 EHart = 488.9284523784392 Exc = -49.8007611500497 Eec = -2761.5907250304640 Etot = Ekin + EHart + Exc + Eec Etot = -1156.2340992963470 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.09034884487991 l mu 0 1 -0.16280623606162 l mu 0 2 0.42894006566014 l mu 0 3 1.35651841050659 l mu 0 4 2.61665660303212 l mu 1 0 -1.96267181278786 l mu 1 1 0.03138131966833 l mu 1 2 0.63747316674450 l mu 1 3 1.62340658690507 l mu 1 4 2.95716615915823 l mu 2 0 -0.20728796187858 l mu 2 1 0.31609256314385 l mu 2 2 1.01873188961870 l mu 2 3 2.06677869902581 l mu 2 4 3.46199087606922 l mu 3 0 0.51965470019979 l mu 3 1 1.24389966602956 l mu 3 2 2.22480769669233 l mu 3 3 3.47757056283912 l mu 3 4 5.02032776167019 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5