*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo8.0 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 -8.000 grid.xmax 2.303 grid.num 11000 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 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< 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 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-3289.6919203901084 (Hartree) NormRD=13702.2879148687007 SCF= 2 Eeigen=-2806.0687244488336 (Hartree) NormRD=13017.5590900774951 SCF= 3 Eeigen=-2801.0260112621550 (Hartree) NormRD=12485.4379642223394 SCF= 4 Eeigen=-2804.3545273450873 (Hartree) NormRD=4247.0973779405413 SCF= 5 Eeigen=-2561.9275094289624 (Hartree) NormRD=1316.9709338608041 SCF= 6 Eeigen=-2474.2761679018727 (Hartree) NormRD=450.7586663764336 SCF= 7 Eeigen=-2442.5553129765344 (Hartree) NormRD=154.4008923993374 SCF= 8 Eeigen=-2432.3908034111942 (Hartree) NormRD= 53.0097896718570 SCF= 9 Eeigen=-2429.0071800022597 (Hartree) NormRD= 18.2818916065815 SCF= 10 Eeigen=-2427.4253414517912 (Hartree) NormRD= 6.3388093360922 SCF= 11 Eeigen=-2426.4303539084158 (Hartree) NormRD= 2.2083686265106 SCF= 12 Eeigen=-2425.7749255427939 (Hartree) NormRD= 0.7722945664634 SCF= 13 Eeigen=-2425.3555860169504 (Hartree) NormRD= 0.2709462064542 SCF= 14 Eeigen=-2425.0941944018382 (Hartree) NormRD= 0.0952781572314 SCF= 15 Eeigen=-2424.9345854711314 (Hartree) NormRD= 0.0335728303626 SCF= 16 Eeigen=-2424.8380722821216 (Hartree) NormRD= 0.0118499914600 SCF= 17 Eeigen=-2424.7802257796752 (Hartree) NormRD= 0.0041887391734 SCF= 18 Eeigen=-2424.7454588488545 (Hartree) NormRD= 0.0014822639383 SCF= 19 Eeigen=-2424.7249199124240 (Hartree) NormRD= 0.0005250320321 SCF= 20 Eeigen=-2424.7127428753547 (Hartree) NormRD= 0.0001861177122 SCF= 21 Eeigen=-2424.7055634456174 (Hartree) NormRD= 0.0000660186729 SCF= 22 Eeigen=-2424.7013258178758 (Hartree) NormRD= 0.0000234297429 SCF= 23 Eeigen=-2424.6988279019506 (Hartree) NormRD= 0.0000083184473 SCF= 24 Eeigen=-2424.6973577925232 (Hartree) NormRD= 0.0000029542771 SCF= 25 Eeigen=-2424.6964937671391 (Hartree) NormRD= 0.0000010494480 SCF= 26 Eeigen=-2424.6959866843667 (Hartree) NormRD= 0.0000003728581 SCF= 27 Eeigen=-2424.6956895312464 (Hartree) NormRD= 0.0000001324907 SCF= 28 Eeigen=-2424.6955146979867 (Hartree) NormRD= 0.0000000470796 SCF= 29 Eeigen=-2424.6954140294124 (Hartree) NormRD= 0.0000000167308 SCF= 30 Eeigen=-2424.6953548056799 (Hartree) NormRD= 0.0000000059457 SCF= 31 Eeigen=-2424.6953203870553 (Hartree) NormRD= 0.0000000021129 SCF= 32 Eeigen=-2424.6953003990834 (Hartree) NormRD= 0.0000000007508 SCF= 33 Eeigen=-2424.6952888180685 (Hartree) NormRD= 0.0000000002668 SCF= 34 Eeigen=-2424.6952837917261 (Hartree) NormRD= 0.0000000001295 SCF= 35 Eeigen=-2424.6952828770632 (Hartree) NormRD= 0.0000000001094 SCF= 36 Eeigen=-2424.6952827686714 (Hartree) NormRD= 0.0000000001071 SCF= 37 Eeigen=-2424.6952827569371 (Hartree) NormRD= 0.0000000001069 SCF= 38 Eeigen=-2424.6952827466266 (Hartree) NormRD= 0.0000000001067 SCF= 39 Eeigen=-2424.6952827363216 (Hartree) NormRD= 0.0000000001064 SCF= 40 Eeigen=-2424.6952827260216 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.9642924101788 n= 2 l= 0 -102.7253708081392 n= 2 l= 1 -91.9570579632800 n= 3 l= 0 -17.4473434771060 n= 3 l= 1 -13.9423504975514 n= 3 l= 2 -8.1047313171493 n= 4 l= 0 -2.3494083954423 n= 4 l= 1 -1.4114253270131 n= 4 l= 2 -0.1326774067948 n= 5 l= 0 -0.1467496117553 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2424.6952827260216 Ekin = 4173.2201375113073 EHart = 1660.3015527432153 Exc = -119.4080664950797 Eec = -9760.2307297077277 Etot = Ekin + EHart + Exc + Eec Etot = -4046.1171059482849 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.34704180628445 l mu 0 1 -0.14834844680005 l mu 0 2 0.19968698182555 l mu 0 3 0.72064438111806 l mu 0 4 1.44890691011659 l mu 1 0 -1.40830195806700 l mu 1 1 -0.01236171035619 l mu 1 2 0.32657359279401 l mu 1 3 0.87931172974639 l mu 1 4 1.63390055001597 l mu 2 0 -0.13076188513556 l mu 2 1 0.18077444715982 l mu 2 2 0.59454852179202 l mu 2 3 1.20116320064136 l mu 2 4 1.99188608344642 l mu 3 0 0.27178865546601 l mu 3 1 0.64052147522847 l mu 3 2 1.12214254505277 l mu 3 3 1.73855175766683 l mu 3 4 2.52130195395363 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5