*************************************************** 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 -7.000 grid.xmax 2.303 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 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 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=-3289.6702260310431 (Hartree) NormRD=13556.5325838918270 SCF= 2 Eeigen=-2805.6259108593267 (Hartree) NormRD=12796.0519577245686 SCF= 3 Eeigen=-2794.9602058781747 (Hartree) NormRD=12389.4307104287473 SCF= 4 Eeigen=-2817.1120576340959 (Hartree) NormRD=2717.2600751287723 SCF= 5 Eeigen=-2417.8533895208693 (Hartree) NormRD=603.7770567048323 SCF= 6 Eeigen=-2433.7475694175696 (Hartree) NormRD=138.1824927567307 SCF= 7 Eeigen=-2423.6063117023627 (Hartree) NormRD= 32.5101781931479 SCF= 8 Eeigen=-2420.9935403613190 (Hartree) NormRD= 7.7222923831478 SCF= 9 Eeigen=-2419.8064549846536 (Hartree) NormRD= 1.8499969794323 SCF= 10 Eeigen=-2419.1328358147371 (Hartree) NormRD= 0.4458573857332 SCF= 11 Eeigen=-2418.7820247239983 (Hartree) NormRD= 0.1079560514414 SCF= 12 Eeigen=-2418.6028763657496 (Hartree) NormRD= 0.0262323566346 SCF= 13 Eeigen=-2418.5145683969795 (Hartree) NormRD= 0.0063921084709 SCF= 14 Eeigen=-2418.4709883496344 (Hartree) NormRD= 0.0015608804747 SCF= 15 Eeigen=-2418.4497046051642 (Hartree) NormRD= 0.0003817569062 SCF= 16 Eeigen=-2418.4392880675364 (Hartree) NormRD= 0.0000934766984 SCF= 17 Eeigen=-2418.4341557615430 (Hartree) NormRD= 0.0000229064476 SCF= 18 Eeigen=-2418.4316865538226 (Hartree) NormRD= 0.0000056164351 SCF= 19 Eeigen=-2418.4304719983397 (Hartree) NormRD= 0.0000013774881 SCF= 20 Eeigen=-2418.4298860945055 (Hartree) NormRD= 0.0000003379065 SCF= 21 Eeigen=-2418.4296009777368 (Hartree) NormRD= 0.0000000828895 SCF= 22 Eeigen=-2418.4295058194489 (Hartree) NormRD= 0.0000000203519 SCF= 23 Eeigen=-2418.4293848081038 (Hartree) NormRD= 0.0000000049797 SCF= 24 Eeigen=-2418.4293719665170 (Hartree) NormRD= 0.0000000012242 SCF= 25 Eeigen=-2418.4293499719438 (Hartree) NormRD= 0.0000000002998 SCF= 26 Eeigen=-2418.4293446673096 (Hartree) NormRD= 0.0000000000736 SCF= 27 Eeigen=-2418.4293433941461 (Hartree) NormRD= 0.0000000000530 SCF= 28 Eeigen=-2418.4293433191933 (Hartree) NormRD= 0.0000000000518 SCF= 29 Eeigen=-2418.4293433125176 (Hartree) NormRD= 0.0000000000517 SCF= 30 Eeigen=-2418.4293433058365 (Hartree) NormRD= 0.0000000000516 SCF= 31 Eeigen=-2418.4293432991549 (Hartree) NormRD= 0.0000000000515 SCF= 32 Eeigen=-2418.4293432924610 (Hartree) NormRD= 0.0000000000514 SCF= 33 Eeigen=-2418.4293432858171 (Hartree) NormRD= 0.0000000000513 SCF= 34 Eeigen=-2418.4293432791142 (Hartree) NormRD= 0.0000000000512 SCF= 35 Eeigen=-2418.4293432724785 (Hartree) NormRD= 0.0000000000511 SCF= 36 Eeigen=-2418.4293432658246 (Hartree) NormRD= 0.0000000000510 SCF= 37 Eeigen=-2418.4293432591912 (Hartree) NormRD= 0.0000000000509 SCF= 38 Eeigen=-2418.4293432525624 (Hartree) NormRD= 0.0000000000508 SCF= 39 Eeigen=-2418.4293432459508 (Hartree) NormRD= 0.0000000000507 SCF= 40 Eeigen=-2418.4293432393260 (Hartree) NormRD= 0.0000000000506 SCF= 41 Eeigen=-2418.4293432327331 (Hartree) NormRD= 0.0000000000505 SCF= 42 Eeigen=-2418.4293432261334 (Hartree) NormRD= 0.0000000000504 SCF= 43 Eeigen=-2418.4293432195673 (Hartree) NormRD= 0.0000000000503 SCF= 44 Eeigen=-2418.4293432129921 (Hartree) NormRD= 0.0000000000502 SCF= 45 Eeigen=-2418.4293432064001 (Hartree) NormRD= 0.0000000000501 SCF= 46 Eeigen=-2418.4293431998854 (Hartree) NormRD= 0.0000000000500 SCF= 47 Eeigen=-2418.4293431933197 (Hartree) NormRD= 0.0000000000499 SCF= 48 Eeigen=-2418.4293431867818 (Hartree) NormRD= 0.0000000000498 SCF= 49 Eeigen=-2418.4293431802357 (Hartree) NormRD= 0.0000000000497 SCF= 50 Eeigen=-2418.4293431736774 (Hartree) NormRD= 0.0000000000496 SCF= 51 Eeigen=-2418.4293431672072 (Hartree) NormRD= 0.0000000000495 SCF= 52 Eeigen=-2418.4293431606884 (Hartree) NormRD= 0.0000000000494 SCF= 53 Eeigen=-2418.4293431541514 (Hartree) NormRD= 0.0000000000493 SCF= 54 Eeigen=-2418.4293431476549 (Hartree) NormRD= 0.0000000000492 SCF= 55 Eeigen=-2418.4293431412057 (Hartree) NormRD= 0.0000000000491 SCF= 56 Eeigen=-2418.4293431347264 (Hartree) NormRD= 0.0000000000490 SCF= 57 Eeigen=-2418.4293431282599 (Hartree) NormRD= 0.0000000000489 SCF= 58 Eeigen=-2418.4293431217948 (Hartree) NormRD= 0.0000000000488 SCF= 59 Eeigen=-2418.4293431153128 (Hartree) NormRD= 0.0000000000487 SCF= 60 Eeigen=-2418.4293431089045 (Hartree) NormRD= 0.0000000000486 SCF= 61 Eeigen=-2418.4293431024253 (Hartree) NormRD= 0.0000000000485 SCF= 62 Eeigen=-2418.4293430960001 (Hartree) NormRD= 0.0000000000484 SCF= 63 Eeigen=-2418.4293430895605 (Hartree) NormRD= 0.0000000000483 SCF= 64 Eeigen=-2418.4293430831935 (Hartree) NormRD= 0.0000000000482 SCF= 65 Eeigen=-2418.4293430767589 (Hartree) NormRD= 0.0000000000481 SCF= 66 Eeigen=-2418.4293430703619 (Hartree) NormRD= 0.0000000000480 SCF= 67 Eeigen=-2418.4293430639668 (Hartree) NormRD= 0.0000000000479 SCF= 68 Eeigen=-2418.4293430575899 (Hartree) NormRD= 0.0000000000478 SCF= 69 Eeigen=-2418.4293430512548 (Hartree) NormRD= 0.0000000000477 SCF= 70 Eeigen=-2418.4293430448474 (Hartree) NormRD= 0.0000000000476 SCF= 71 Eeigen=-2418.4293430385178 (Hartree) NormRD= 0.0000000000475 SCF= 72 Eeigen=-2418.4293430321750 (Hartree) NormRD= 0.0000000000474 SCF= 73 Eeigen=-2418.4293430258285 (Hartree) NormRD= 0.0000000000473 SCF= 74 Eeigen=-2418.4293430194684 (Hartree) NormRD= 0.0000000000472 SCF= 75 Eeigen=-2418.4293430131797 (Hartree) NormRD= 0.0000000000471 SCF= 76 Eeigen=-2418.4293430068201 (Hartree) NormRD= 0.0000000000470 SCF= 77 Eeigen=-2418.4293430005100 (Hartree) NormRD= 0.0000000000469 SCF= 78 Eeigen=-2418.4293429942127 (Hartree) NormRD= 0.0000000000468 SCF= 79 Eeigen=-2418.4293429879681 (Hartree) NormRD= 0.0000000000467 SCF= 80 Eeigen=-2418.4293429816303 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0748691832712 n= 2 l= 0 -102.4156030426830 n= 2 l= 1 -91.9863263587339 n= 3 l= 0 -17.3924535617681 n= 3 l= 1 -13.9509600515251 n= 3 l= 2 -8.1072364743845 n= 4 l= 0 -2.3397596438209 n= 4 l= 1 -1.4128897313415 n= 4 l= 2 -0.1329174950067 n= 5 l= 0 -0.1459630500623 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2418.4293429816303 Ekin = 4144.6880431411146 EHart = 1659.9473770677307 Exc = -119.3077522412817 Eec = -9724.8580860887596 Etot = Ekin + EHart + Exc + Eec Etot = -4039.5304181211959 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.33854860452010 l mu 0 1 -0.15266728145802 l mu 0 2 0.19432322129970 l mu 0 3 0.70811303327362 l mu 0 4 1.42205916572778 l mu 1 0 -1.41002305933188 l mu 1 1 -0.01267425430842 l mu 1 2 0.32598651378722 l mu 1 3 0.87791551315210 l mu 1 4 1.63065593023398 l mu 2 0 -0.13109646373548 l mu 2 1 0.18075934221872 l mu 2 2 0.59487830885358 l mu 2 3 1.20222532373942 l mu 2 4 1.99438278774613 l mu 3 0 0.27229258808553 l mu 3 1 0.64747923409093 l mu 3 2 1.15518314378073 l mu 3 3 1.82186714876634 l mu 3 4 2.67055526429336 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5