*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.60000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3289.6056635066439 (Hartree) NormRD=13550.1780903087238 SCF= 2 Eeigen=-2805.5142773857642 (Hartree) NormRD=12796.4799042903160 SCF= 3 Eeigen=-2794.7689621596251 (Hartree) NormRD=12386.0371653603270 SCF= 4 Eeigen=-2826.2242497489392 (Hartree) NormRD=2016.6089850496448 SCF= 5 Eeigen=-2293.3231701037316 (Hartree) NormRD=355.2343325288979 SCF= 6 Eeigen=-2654.2610086345589 (Hartree) NormRD=179.5547942462285 SCF= 7 Eeigen=-2303.8157637517047 (Hartree) NormRD= 30.3048060253332 SCF= 8 Eeigen=-2492.5328166583167 (Hartree) NormRD= 9.1104307089763 SCF= 9 Eeigen=-2363.8388407372163 (Hartree) NormRD= 3.7568784823369 SCF= 10 Eeigen=-2443.7460533450112 (Hartree) NormRD= 1.6603659943984 SCF= 11 Eeigen=-2386.8890571675361 (Hartree) NormRD= 0.8014626626487 SCF= 12 Eeigen=-2426.2723225679551 (Hartree) NormRD= 0.3986919950467 SCF= 13 Eeigen=-2397.7981482012929 (Hartree) NormRD= 0.2042190658561 SCF= 14 Eeigen=-2418.0625122835654 (Hartree) NormRD= 0.1051708519504 SCF= 15 Eeigen=-2403.3723342200369 (Hartree) NormRD= 0.0546807491538 SCF= 16 Eeigen=-2413.9206823228719 (Hartree) NormRD= 0.0284331465103 SCF= 17 Eeigen=-2406.2790008702700 (Hartree) NormRD= 0.0148393792057 SCF= 18 Eeigen=-2411.7857726354086 (Hartree) NormRD= 0.0077411096511 SCF= 19 Eeigen=-2407.8001164149018 (Hartree) NormRD= 0.0040426636613 SCF= 20 Eeigen=-2410.6763467089991 (Hartree) NormRD= 0.0021102777475 SCF= 21 Eeigen=-2408.5959314906054 (Hartree) NormRD= 0.0011019823807 SCF= 22 Eeigen=-2410.0981716240412 (Hartree) NormRD= 0.0005755447083 SCF= 23 Eeigen=-2409.0118404598770 (Hartree) NormRD= 0.0003005064826 SCF= 24 Eeigen=-2409.7964627329402 (Hartree) NormRD= 0.0001566825628 SCF= 25 Eeigen=-2409.2297189312590 (Hartree) NormRD= 0.0000816524413 SCF= 26 Eeigen=-2409.6388481588006 (Hartree) NormRD= 0.0000424856775 SCF= 27 Eeigen=-2409.3436166498591 (Hartree) NormRD= 0.0000220609733 SCF= 28 Eeigen=-2409.5563845163942 (Hartree) NormRD= 0.0000114442466 SCF= 29 Eeigen=-2409.4030118711785 (Hartree) NormRD= 0.0000059212083 SCF= 30 Eeigen=-2409.5134211037403 (Hartree) NormRD= 0.0000030510312 SCF= 31 Eeigen=-2409.4340871933487 (Hartree) NormRD= 0.0000015997766 SCF= 32 Eeigen=-2409.4915953052778 (Hartree) NormRD= 0.0000008448177 SCF= 33 Eeigen=-2409.4499657234383 (Hartree) NormRD= 0.0000005300345 SCF= 34 Eeigen=-2409.4819652981359 (Hartree) NormRD= 0.0000002812528 SCF= 35 Eeigen=-2409.4584261754781 (Hartree) NormRD= 0.0000001412332 SCF= 36 Eeigen=-2409.4751096738983 (Hartree) NormRD= 0.0000000996020 SCF= 37 Eeigen=-2409.4623473138695 (Hartree) NormRD= 0.0000000418876 SCF= 38 Eeigen=-2409.4713389475191 (Hartree) NormRD= 0.0000000207207 SCF= 39 Eeigen=-2409.4648425478790 (Hartree) NormRD= 0.0000000108071 SCF= 40 Eeigen=-2409.4695355690360 (Hartree) NormRD= 0.0000000062124 SCF= 41 Eeigen=-2409.4659047327177 (Hartree) NormRD= 0.0000000033594 SCF= 42 Eeigen=-2409.4685568148980 (Hartree) NormRD= 0.0000000017918 SCF= 43 Eeigen=-2409.4666372868001 (Hartree) NormRD= 0.0000000009412 SCF= 44 Eeigen=-2409.4680271706234 (Hartree) NormRD= 0.0000000004934 SCF= 45 Eeigen=-2409.4670806585727 (Hartree) NormRD= 0.0000000001911 SCF= 46 Eeigen=-2409.4673712452350 (Hartree) NormRD= 0.0000000000076 SCF= 47 Eeigen=-2409.4673823286398 (Hartree) NormRD= 0.0000000000055 SCF= 48 Eeigen=-2409.4673824609017 (Hartree) NormRD= 0.0000000000054 SCF= 49 Eeigen=-2409.4673825928944 (Hartree) NormRD= 0.0000000000054 SCF= 50 Eeigen=-2409.4673827245661 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -723.8303584830810 n= 2 l= 0 -102.1878038967809 n= 2 l= 1 -91.7595969810970 n= 3 l= 0 -17.1737989059695 n= 3 l= 1 -13.7309089927090 n= 3 l= 2 -7.8892174436782 n= 4 l= 0 -2.1417895314964 n= 4 l= 1 -1.2214640261201 n= 4 l= 2 0.0482606286040 n= 5 l= 0 0.1228102034080 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2409.4673827245661 Ekin = 4146.1560004307676 EHart = 1668.4914201578854 Exc = -119.5866647222909 Eec = -9734.0900120284405 Etot = Ekin + EHart + Exc + Eec Etot = -4039.0292561620786 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.14065405112153 l mu 0 1 0.10828833858570 l mu 0 2 1.41353675624427 l mu 0 3 3.32388728533765 l mu 0 4 5.67652031009041 l mu 1 0 -1.21879904792701 l mu 1 1 0.37826529637025 l mu 1 2 1.80719328119998 l mu 1 3 3.89090224921309 l mu 1 4 6.52108866915466 l mu 2 0 0.05069990944458 l mu 2 1 0.93073486217055 l mu 2 2 2.49197339893847 l mu 2 3 4.66821755056779 l mu 2 4 7.43060716148960 l mu 3 0 0.88053919269239 l mu 3 1 2.02660905700768 l mu 3 2 3.78230101783339 l mu 3 3 6.22947126072489 l mu 3 4 9.33451120597856 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5