*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo7.5 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 2.251 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 7.50000 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=-3289.6625388824227 (Hartree) NormRD=13554.5279945420971 SCF= 2 Eeigen=-2805.6125327606651 (Hartree) NormRD=12796.1340251322872 SCF= 3 Eeigen=-2794.9329423604445 (Hartree) NormRD=12388.2581185917097 SCF= 4 Eeigen=-2816.9537562470887 (Hartree) NormRD=2717.0268193147049 SCF= 5 Eeigen=-2418.2125472726539 (Hartree) NormRD=603.7338085245688 SCF= 6 Eeigen=-2433.1475573832781 (Hartree) NormRD=138.1267772547919 SCF= 7 Eeigen=-2423.5683817955655 (Hartree) NormRD= 32.4913659055748 SCF= 8 Eeigen=-2420.8770284711613 (Hartree) NormRD= 7.7193366034107 SCF= 9 Eeigen=-2419.6168027748481 (Hartree) NormRD= 1.8494223978293 SCF= 10 Eeigen=-2418.8980512629582 (Hartree) NormRD= 0.4458351101650 SCF= 11 Eeigen=-2418.5227610210268 (Hartree) NormRD= 0.1079579332909 SCF= 12 Eeigen=-2418.3309536040265 (Hartree) NormRD= 0.0262351798413 SCF= 13 Eeigen=-2418.2358299192720 (Hartree) NormRD= 0.0063932479711 SCF= 14 Eeigen=-2418.1885597465266 (Hartree) NormRD= 0.0015612419626 SCF= 15 Eeigen=-2418.1653558134863 (Hartree) NormRD= 0.0003818624595 SCF= 16 Eeigen=-2418.1538994044372 (Hartree) NormRD= 0.0000935043347 SCF= 17 Eeigen=-2418.1483038950537 (Hartree) NormRD= 0.0000229144838 SCF= 18 Eeigen=-2418.1455178871779 (Hartree) NormRD= 0.0000056181593 SCF= 19 Eeigen=-2418.1441815939411 (Hartree) NormRD= 0.0000013779889 SCF= 20 Eeigen=-2418.1435194178598 (Hartree) NormRD= 0.0000003380190 SCF= 21 Eeigen=-2418.1431994902041 (Hartree) NormRD= 0.0000000829210 SCF= 22 Eeigen=-2418.1430724487741 (Hartree) NormRD= 0.0000000203515 SCF= 23 Eeigen=-2418.1429884895792 (Hartree) NormRD= 0.0000000049892 SCF= 24 Eeigen=-2418.1429262625306 (Hartree) NormRD= 0.0000000012213 SCF= 25 Eeigen=-2418.1429165688628 (Hartree) NormRD= 0.0000000003002 SCF= 26 Eeigen=-2418.1429048677314 (Hartree) NormRD= 0.0000000000735 SCF= 27 Eeigen=-2418.1429038134393 (Hartree) NormRD= 0.0000000000529 SCF= 28 Eeigen=-2418.1429037435560 (Hartree) NormRD= 0.0000000000518 SCF= 29 Eeigen=-2418.1429037372864 (Hartree) NormRD= 0.0000000000516 SCF= 30 Eeigen=-2418.1429037310281 (Hartree) NormRD= 0.0000000000515 SCF= 31 Eeigen=-2418.1429037247526 (Hartree) NormRD= 0.0000000000514 SCF= 32 Eeigen=-2418.1429037184980 (Hartree) NormRD= 0.0000000000513 SCF= 33 Eeigen=-2418.1429037122534 (Hartree) NormRD= 0.0000000000512 SCF= 34 Eeigen=-2418.1429037059870 (Hartree) NormRD= 0.0000000000511 SCF= 35 Eeigen=-2418.1429036997361 (Hartree) NormRD= 0.0000000000510 SCF= 36 Eeigen=-2418.1429036934987 (Hartree) NormRD= 0.0000000000509 SCF= 37 Eeigen=-2418.1429036872591 (Hartree) NormRD= 0.0000000000508 SCF= 38 Eeigen=-2418.1429036810300 (Hartree) NormRD= 0.0000000000507 SCF= 39 Eeigen=-2418.1429036748050 (Hartree) NormRD= 0.0000000000506 SCF= 40 Eeigen=-2418.1429036685827 (Hartree) NormRD= 0.0000000000505 SCF= 41 Eeigen=-2418.1429036623686 (Hartree) NormRD= 0.0000000000504 SCF= 42 Eeigen=-2418.1429036561499 (Hartree) NormRD= 0.0000000000503 SCF= 43 Eeigen=-2418.1429036499476 (Hartree) NormRD= 0.0000000000502 SCF= 44 Eeigen=-2418.1429036437457 (Hartree) NormRD= 0.0000000000501 SCF= 45 Eeigen=-2418.1429036375812 (Hartree) NormRD= 0.0000000000500 SCF= 46 Eeigen=-2418.1429036313571 (Hartree) NormRD= 0.0000000000499 SCF= 47 Eeigen=-2418.1429036251702 (Hartree) NormRD= 0.0000000000498 SCF= 48 Eeigen=-2418.1429036189897 (Hartree) NormRD= 0.0000000000497 SCF= 49 Eeigen=-2418.1429036128106 (Hartree) NormRD= 0.0000000000496 SCF= 50 Eeigen=-2418.1429036066716 (Hartree) NormRD= 0.0000000000495 SCF= 51 Eeigen=-2418.1429036004724 (Hartree) NormRD= 0.0000000000494 SCF= 52 Eeigen=-2418.1429035943070 (Hartree) NormRD= 0.0000000000493 SCF= 53 Eeigen=-2418.1429035881497 (Hartree) NormRD= 0.0000000000492 SCF= 54 Eeigen=-2418.1429035819992 (Hartree) NormRD= 0.0000000000491 SCF= 55 Eeigen=-2418.1429035758506 (Hartree) NormRD= 0.0000000000490 SCF= 56 Eeigen=-2418.1429035697233 (Hartree) NormRD= 0.0000000000489 SCF= 57 Eeigen=-2418.1429035635656 (Hartree) NormRD= 0.0000000000488 SCF= 58 Eeigen=-2418.1429035574351 (Hartree) NormRD= 0.0000000000487 SCF= 59 Eeigen=-2418.1429035513161 (Hartree) NormRD= 0.0000000000486 SCF= 60 Eeigen=-2418.1429035451883 (Hartree) NormRD= 0.0000000000485 SCF= 61 Eeigen=-2418.1429035390856 (Hartree) NormRD= 0.0000000000484 SCF= 62 Eeigen=-2418.1429035329534 (Hartree) NormRD= 0.0000000000483 SCF= 63 Eeigen=-2418.1429035268493 (Hartree) NormRD= 0.0000000000482 SCF= 64 Eeigen=-2418.1429035207448 (Hartree) NormRD= 0.0000000000481 SCF= 65 Eeigen=-2418.1429035146625 (Hartree) NormRD= 0.0000000000480 SCF= 66 Eeigen=-2418.1429035085548 (Hartree) NormRD= 0.0000000000479 SCF= 67 Eeigen=-2418.1429035024589 (Hartree) NormRD= 0.0000000000478 SCF= 68 Eeigen=-2418.1429034963812 (Hartree) NormRD= 0.0000000000477 SCF= 69 Eeigen=-2418.1429034903167 (Hartree) NormRD= 0.0000000000476 SCF= 70 Eeigen=-2418.1429034842304 (Hartree) NormRD= 0.0000000000475 SCF= 71 Eeigen=-2418.1429034781600 (Hartree) NormRD= 0.0000000000474 SCF= 72 Eeigen=-2418.1429034720909 (Hartree) NormRD= 0.0000000000474 SCF= 73 Eeigen=-2418.1429034660528 (Hartree) NormRD= 0.0000000000473 SCF= 74 Eeigen=-2418.1429034599828 (Hartree) NormRD= 0.0000000000472 SCF= 75 Eeigen=-2418.1429034539301 (Hartree) NormRD= 0.0000000000471 SCF= 76 Eeigen=-2418.1429034478924 (Hartree) NormRD= 0.0000000000470 SCF= 77 Eeigen=-2418.1429034418466 (Hartree) NormRD= 0.0000000000469 SCF= 78 Eeigen=-2418.1429034358293 (Hartree) NormRD= 0.0000000000468 SCF= 79 Eeigen=-2418.1429034297853 (Hartree) NormRD= 0.0000000000467 SCF= 80 Eeigen=-2418.1429034237572 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -724.0653883121768 n= 2 l= 0 -102.4082857278517 n= 2 l= 1 -91.9791280690840 n= 3 l= 0 -17.3856496553522 n= 3 l= 1 -13.9439868429956 n= 3 l= 2 -8.1005586416752 n= 4 l= 0 -2.3332373565336 n= 4 l= 1 -1.4064178567189 n= 4 l= 2 -0.1271268152081 n= 5 l= 0 -0.1393642143446 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2418.1429034237572 Ekin = 4144.7260685743731 EHart = 1660.2102512590347 Exc = -119.3151589599540 Eec = -9725.1257935309059 Etot = Ekin + EHart + Exc + Eec Etot = -4039.5046326574520 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.33203652580742 l mu 0 1 -0.14626642129282 l mu 0 2 0.24688681820132 l mu 0 3 0.84602777927642 l mu 0 4 1.66977098091442 l mu 1 0 -1.40356918190879 l mu 1 1 -0.00026559949442 l mu 1 2 0.39541304915361 l mu 1 3 1.03751095816346 l mu 1 4 1.90706270030117 l mu 2 0 -0.12530322756911 l mu 2 1 0.21535151997725 l mu 2 2 0.69599090465956 l mu 2 3 1.39646131140100 l mu 2 4 2.30760192364755 l mu 3 0 0.30936761341959 l mu 3 1 0.73303156869225 l mu 3 2 1.30892459774189 l mu 3 3 2.07423710315702 l mu 3 4 3.05273795519272 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5