*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ga6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 31 max.ocupied.N 4 total.electron 31.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< 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 6.50000 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=-1138.7002743381834 (Hartree) NormRD= 2.8457477518524 SCF= 2 Eeigen=-1111.4890872612204 (Hartree) NormRD= 0.0045385536547 SCF= 3 Eeigen=-1111.4882735052875 (Hartree) NormRD= 0.0044744905501 SCF= 4 Eeigen=-1111.4722099683195 (Hartree) NormRD= 0.0034235000402 SCF= 5 Eeigen=-1111.3710464269689 (Hartree) NormRD= 0.0009634816046 SCF= 6 Eeigen=-1111.1133788286240 (Hartree) NormRD= 0.0002525071094 SCF= 7 Eeigen=-1110.9092130093879 (Hartree) NormRD= 0.0000410591172 SCF= 8 Eeigen=-1110.8478416134442 (Hartree) NormRD= 0.0000044121604 SCF= 9 Eeigen=-1110.8208717157645 (Hartree) NormRD= 0.0000004112737 SCF= 10 Eeigen=-1110.8324924265085 (Hartree) NormRD= 0.0000004106295 SCF= 11 Eeigen=-1110.8142368313645 (Hartree) NormRD= 0.0000006478689 SCF= 12 Eeigen=-1110.8231026439589 (Hartree) NormRD= 0.0000000088611 SCF= 13 Eeigen=-1110.8240910892562 (Hartree) NormRD= 0.0000000002999 SCF= 14 Eeigen=-1110.8238695390814 (Hartree) NormRD= 0.0000000001583 SCF= 15 Eeigen=-1110.8238193340840 (Hartree) NormRD= 0.0000000001143 SCF= 16 Eeigen=-1110.8238134943849 (Hartree) NormRD= 0.0000000001096 SCF= 17 Eeigen=-1110.8238128546584 (Hartree) NormRD= 0.0000000001091 SCF= 18 Eeigen=-1110.8238124941647 (Hartree) NormRD= 0.0000000001088 SCF= 19 Eeigen=-1110.8238121346717 (Hartree) NormRD= 0.0000000001085 SCF= 20 Eeigen=-1110.8238117760984 (Hartree) NormRD= 0.0000000001083 SCF= 21 Eeigen=-1110.8238114184928 (Hartree) NormRD= 0.0000000001080 SCF= 22 Eeigen=-1110.8238110618408 (Hartree) NormRD= 0.0000000001077 SCF= 23 Eeigen=-1110.8238107061266 (Hartree) NormRD= 0.0000000001074 SCF= 24 Eeigen=-1110.8238103513681 (Hartree) NormRD= 0.0000000001071 SCF= 25 Eeigen=-1110.8238099975717 (Hartree) NormRD= 0.0000000001069 SCF= 26 Eeigen=-1110.8238096447019 (Hartree) NormRD= 0.0000000001066 SCF= 27 Eeigen=-1110.8238092927581 (Hartree) NormRD= 0.0000000001063 SCF= 28 Eeigen=-1110.8238089417659 (Hartree) NormRD= 0.0000000001060 SCF= 29 Eeigen=-1110.8238085917301 (Hartree) NormRD= 0.0000000001058 SCF= 30 Eeigen=-1110.8238082425801 (Hartree) NormRD= 0.0000000001055 SCF= 31 Eeigen=-1110.8238078943771 (Hartree) NormRD= 0.0000000001052 SCF= 32 Eeigen=-1110.8238075471284 (Hartree) NormRD= 0.0000000001050 SCF= 33 Eeigen=-1110.8238072007678 (Hartree) NormRD= 0.0000000001047 SCF= 34 Eeigen=-1110.8238068553303 (Hartree) NormRD= 0.0000000001044 SCF= 35 Eeigen=-1110.8238065108285 (Hartree) NormRD= 0.0000000001042 SCF= 36 Eeigen=-1110.8238061672332 (Hartree) NormRD= 0.0000000001039 SCF= 37 Eeigen=-1110.8238058245522 (Hartree) NormRD= 0.0000000001036 SCF= 38 Eeigen=-1110.8238054827680 (Hartree) NormRD= 0.0000000001034 SCF= 39 Eeigen=-1110.8238051419191 (Hartree) NormRD= 0.0000000001031 SCF= 40 Eeigen=-1110.8238048019755 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -370.2443526823319 n= 2 l= 0 -45.1965239624545 n= 2 l= 1 -40.0961629307383 n= 3 l= 0 -5.2050766210970 n= 3 l= 1 -3.5634253199436 n= 3 l= 2 -0.6911463113688 n= 4 l= 0 -0.2998624051909 n= 4 l= 1 -0.0631808420476 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1110.8238048019755 Ekin = 1915.2463995410956 EHart = 835.8203262737646 Exc = -71.9970065279487 Eec = -4602.3593237109635 Etot = Ekin + EHart + Exc + Eec Etot = -1923.2896044240520 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.29907510092095 l mu 0 1 0.23057759631884 l mu 0 2 0.95066922374741 l mu 0 3 1.94417131787965 l mu 0 4 3.13555694032420 l mu 1 0 -0.06191235851884 l mu 1 1 0.39540957208004 l mu 1 2 1.14694508743091 l mu 1 3 2.16877188864560 l mu 1 4 3.42173177972961 l mu 2 0 0.20289674504650 l mu 2 1 0.70863670455522 l mu 2 2 1.53382410621691 l mu 2 3 2.66672761594817 l mu 2 4 4.08024320996318 l mu 3 0 0.44905953807568 l mu 3 1 1.09196851338067 l mu 3 2 2.00834363869028 l mu 3 3 3.21936586907614 l mu 3 4 4.72365958732455 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5