*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar5.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 8000 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.00000 local.origin.ratio 1.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 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=-304.1978308223991 (Hartree) NormRD= 0.0031545201685 SCF= 2 Eeigen=-303.9169415098519 (Hartree) NormRD= 0.0006843136787 SCF= 3 Eeigen=-303.9161363523826 (Hartree) NormRD= 0.0006823939923 SCF= 4 Eeigen=-303.6298715474338 (Hartree) NormRD= 0.0002305119355 SCF= 5 Eeigen=-303.5568353559347 (Hartree) NormRD= 0.0000168676597 SCF= 6 Eeigen=-303.5613262561632 (Hartree) NormRD= 0.0000009280610 SCF= 7 Eeigen=-303.5480664979681 (Hartree) NormRD= 0.0000001120298 SCF= 8 Eeigen=-303.5520953830109 (Hartree) NormRD= 0.0000000305843 SCF= 9 Eeigen=-303.5487266097331 (Hartree) NormRD= 0.0000000071979 SCF= 10 Eeigen=-303.5500139351428 (Hartree) NormRD= 0.0000000014944 SCF= 11 Eeigen=-303.5492933599805 (Hartree) NormRD= 0.0000000003483 SCF= 12 Eeigen=-303.5495875005030 (Hartree) NormRD= 0.0000000000756 SCF= 13 Eeigen=-303.5495320133380 (Hartree) NormRD= 0.0000000000166 SCF= 14 Eeigen=-303.5495300386704 (Hartree) NormRD= 0.0000000000153 SCF= 15 Eeigen=-303.5495299486980 (Hartree) NormRD= 0.0000000000152 SCF= 16 Eeigen=-303.5495298588918 (Hartree) NormRD= 0.0000000000152 SCF= 17 Eeigen=-303.5495297692569 (Hartree) NormRD= 0.0000000000151 SCF= 18 Eeigen=-303.5495296797930 (Hartree) NormRD= 0.0000000000151 SCF= 19 Eeigen=-303.5495295904983 (Hartree) NormRD= 0.0000000000150 SCF= 20 Eeigen=-303.5495295013709 (Hartree) NormRD= 0.0000000000149 SCF= 21 Eeigen=-303.5495294124152 (Hartree) NormRD= 0.0000000000149 SCF= 22 Eeigen=-303.5495293236260 (Hartree) NormRD= 0.0000000000148 SCF= 23 Eeigen=-303.5495292350067 (Hartree) NormRD= 0.0000000000148 SCF= 24 Eeigen=-303.5495291465521 (Hartree) NormRD= 0.0000000000147 SCF= 25 Eeigen=-303.5495290582677 (Hartree) NormRD= 0.0000000000147 SCF= 26 Eeigen=-303.5495289701490 (Hartree) NormRD= 0.0000000000146 SCF= 27 Eeigen=-303.5495288821980 (Hartree) NormRD= 0.0000000000146 SCF= 28 Eeigen=-303.5495287944128 (Hartree) NormRD= 0.0000000000145 SCF= 29 Eeigen=-303.5495287067973 (Hartree) NormRD= 0.0000000000144 SCF= 30 Eeigen=-303.5495286193413 (Hartree) NormRD= 0.0000000000144 SCF= 31 Eeigen=-303.5495285320553 (Hartree) NormRD= 0.0000000000143 SCF= 32 Eeigen=-303.5495284449370 (Hartree) NormRD= 0.0000000000143 SCF= 33 Eeigen=-303.5495283579771 (Hartree) NormRD= 0.0000000000142 SCF= 34 Eeigen=-303.5495282711851 (Hartree) NormRD= 0.0000000000142 SCF= 35 Eeigen=-303.5495281845573 (Hartree) NormRD= 0.0000000000141 SCF= 36 Eeigen=-303.5495280980934 (Hartree) NormRD= 0.0000000000141 SCF= 37 Eeigen=-303.5495280117931 (Hartree) NormRD= 0.0000000000140 SCF= 38 Eeigen=-303.5495279256807 (Hartree) NormRD= 0.0000000000140 SCF= 39 Eeigen=-303.5495278396826 (Hartree) NormRD= 0.0000000000139 SCF= 40 Eeigen=-303.5495277538733 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -113.8331498074676 n= 2 l= 0 -10.7695080508427 n= 2 l= 1 -8.4150145826590 n= 3 l= 0 -0.8568687470357 n= 3 l= 1 -0.3567311745379 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -303.5495277538733 Ekin = 524.4539307993419 EHart = 232.2386495665424 Exc = -29.2956556675855 Eec = -1253.7449456160757 Etot = Ekin + EHart + Exc + Eec Etot = -526.3480209177768 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.85449689210611 l mu 0 1 0.28773464304575 l mu 0 2 1.42841451808938 l mu 0 3 3.08438781159794 l mu 0 4 5.16378624423900 l mu 1 0 -0.35415629755161 l mu 1 1 0.48366573111513 l mu 1 2 1.65864233359912 l mu 1 3 3.32554687998954 l mu 1 4 5.43720057192649 l mu 2 0 0.37368041890266 l mu 2 1 1.15037864725039 l mu 2 2 2.47452167902958 l mu 2 3 4.32838495343650 l mu 2 4 6.67897158495308 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5