*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Md7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 101 max.ocupied.N 7 total.electron 101.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.197 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-33330.0903495917883 (Hartree) NormRD=787758.3671252744971 SCF= 2 Eeigen=-26514.0027627916133 (Hartree) NormRD=771369.8656356687425 SCF= 3 Eeigen=-23350.9009819676030 (Hartree) NormRD=650327.1730987010524 SCF= 4 Eeigen=-23022.6249336635810 (Hartree) NormRD=305811.1472747052903 SCF= 5 Eeigen=-22635.8820654733972 (Hartree) NormRD=143680.9260571293416 SCF= 6 Eeigen=-22435.7271182613658 (Hartree) NormRD=67895.1599379290128 SCF= 7 Eeigen=-22318.0238044730177 (Hartree) NormRD=32207.9810208392191 SCF= 8 Eeigen=-22264.3243149994778 (Hartree) NormRD=15332.6285159148338 SCF= 9 Eeigen=-22250.9034120851975 (Hartree) NormRD=7322.6336653041935 SCF= 10 Eeigen=-22256.5420536216952 (Hartree) NormRD=3507.8582193081324 SCF= 11 Eeigen=-22266.7321138223488 (Hartree) NormRD=1685.2692473050713 SCF= 12 Eeigen=-22274.6735352684445 (Hartree) NormRD=811.7688038044333 SCF= 13 Eeigen=-22279.1796543431883 (Hartree) NormRD=391.8805994995144 SCF= 14 Eeigen=-22281.2425494585041 (Hartree) NormRD=189.5214226721921 SCF= 15 Eeigen=-22281.9575761731940 (Hartree) NormRD= 91.7878995131806 SCF= 16 Eeigen=-22282.0257805915971 (Hartree) NormRD= 44.5088927138822 SCF= 17 Eeigen=-22281.8288515364511 (Hartree) NormRD= 21.6029861214275 SCF= 18 Eeigen=-22281.5553178703340 (Hartree) NormRD= 10.4933834982554 SCF= 19 Eeigen=-22281.2892747872866 (Hartree) NormRD= 5.1003172735782 SCF= 20 Eeigen=-22281.0614410422277 (Hartree) NormRD= 2.4803865139431 SCF= 21 Eeigen=-22280.8784903236156 (Hartree) NormRD= 1.2068171502726 SCF= 22 Eeigen=-22280.7377756470887 (Hartree) NormRD= 0.5873968791223 SCF= 23 Eeigen=-22280.6319870774496 (Hartree) NormRD= 0.2859972595736 SCF= 24 Eeigen=-22280.5537706683972 (Hartree) NormRD= 0.1392862211479 SCF= 25 Eeigen=-22280.4966468581042 (Hartree) NormRD= 0.0678485053584 SCF= 26 Eeigen=-22280.4547101629032 (Hartree) NormRD= 0.0330565555370 SCF= 27 Eeigen=-22280.4247517228032 (Hartree) NormRD= 0.0161082653352 SCF= 28 Eeigen=-22280.4032912383191 (Hartree) NormRD= 0.0078501109547 SCF= 29 Eeigen=-22280.3880421276408 (Hartree) NormRD= 0.0038259486599 SCF= 30 Eeigen=-22280.3771888692900 (Hartree) NormRD= 0.0018647797189 SCF= 31 Eeigen=-22280.3695118645301 (Hartree) NormRD= 0.0009089336323 SCF= 32 Eeigen=-22280.3640884821143 (Hartree) NormRD= 0.0004430427525 SCF= 33 Eeigen=-22280.3602601063503 (Hartree) NormRD= 0.0002159537285 SCF= 34 Eeigen=-22280.3575633735527 (Hartree) NormRD= 0.0001052620013 SCF= 35 Eeigen=-22280.3556667645753 (Hartree) NormRD= 0.0000513066190 SCF= 36 Eeigen=-22280.3543348360145 (Hartree) NormRD= 0.0000250070116 SCF= 37 Eeigen=-22280.3534007493472 (Hartree) NormRD= 0.0000121880225 SCF= 38 Eeigen=-22280.3527465230618 (Hartree) NormRD= 0.0000059399770 SCF= 39 Eeigen=-22280.3522888791413 (Hartree) NormRD= 0.0000028947688 SCF= 40 Eeigen=-22280.3519691320435 (Hartree) NormRD= 0.0000014106477 SCF= 41 Eeigen=-22280.3517459908035 (Hartree) NormRD= 0.0000006873804 SCF= 42 Eeigen=-22280.3515904458436 (Hartree) NormRD= 0.0000003349257 SCF= 43 Eeigen=-22280.3514821409553 (Hartree) NormRD= 0.0000001631817 SCF= 44 Eeigen=-22280.3514068125078 (Hartree) NormRD= 0.0000000794997 SCF= 45 Eeigen=-22280.3513544776215 (Hartree) NormRD= 0.0000000387285 SCF= 46 Eeigen=-22280.3513181573144 (Hartree) NormRD= 0.0000000188654 SCF= 47 Eeigen=-22280.3512929790304 (Hartree) NormRD= 0.0000000091891 SCF= 48 Eeigen=-22280.3512755436350 (Hartree) NormRD= 0.0000000044755 SCF= 49 Eeigen=-22280.3512634836879 (Hartree) NormRD= 0.0000000021797 SCF= 50 Eeigen=-22280.3512551514905 (Hartree) NormRD= 0.0000000010615 SCF= 51 Eeigen=-22280.3512494015049 (Hartree) NormRD= 0.0000000005169 SCF= 52 Eeigen=-22280.3512454381053 (Hartree) NormRD= 0.0000000002517 SCF= 53 Eeigen=-22280.3512440278791 (Hartree) NormRD= 0.0000000001792 SCF= 54 Eeigen=-22280.3512437302488 (Hartree) NormRD= 0.0000000001654 SCF= 55 Eeigen=-22280.3512436787532 (Hartree) NormRD= 0.0000000001631 SCF= 56 Eeigen=-22280.3512436706988 (Hartree) NormRD= 0.0000000001627 SCF= 57 Eeigen=-22280.3512436634483 (Hartree) NormRD= 0.0000000001623 SCF= 58 Eeigen=-22280.3512436561941 (Hartree) NormRD= 0.0000000001620 SCF= 59 Eeigen=-22280.3512436489800 (Hartree) NormRD= 0.0000000001617 SCF= 60 Eeigen=-22280.3512436417259 (Hartree) NormRD= 0.0000000001614 SCF= 61 Eeigen=-22280.3512436344645 (Hartree) NormRD= 0.0000000001610 SCF= 62 Eeigen=-22280.3512436272867 (Hartree) NormRD= 0.0000000001607 SCF= 63 Eeigen=-22280.3512436197234 (Hartree) NormRD= 0.0000000001604 SCF= 64 Eeigen=-22280.3512436129167 (Hartree) NormRD= 0.0000000001601 SCF= 65 Eeigen=-22280.3512436057354 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5208.5938398960370 n= 2 l= 0 -1011.8919388162999 n= 2 l= 1 -833.4830602255324 n= 3 l= 0 -263.2548880149450 n= 3 l= 1 -214.1954803817721 n= 3 l= 2 -171.6765731855020 n= 4 l= 0 -70.3178752972988 n= 4 l= 1 -54.1084567460011 n= 4 l= 2 -37.9949519447898 n= 4 l= 3 -21.7089811598147 n= 5 l= 0 -16.0600212898023 n= 5 l= 1 -10.7468189100033 n= 5 l= 2 -5.2026369369946 n= 5 l= 3 -0.1740797182100 n= 6 l= 0 -2.1305188640443 n= 6 l= 1 -0.9156904007102 n= 7 l= 0 -0.1128230088846 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -22280.3512436057354 Ekin = 42159.2105600370269 EHart = 13113.7781539886437 Exc = -544.0364347464922 Eec = -89944.4514335482236 Etot = Ekin + EHart + Exc + Eec Etot = -35215.4991542690477 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.12975905035655 l mu 0 1 -0.12122352577181 l mu 0 2 0.34855400404081 l mu 0 3 1.08449854265274 l mu 0 4 2.06821539002527 l mu 1 0 -0.91438206292953 l mu 1 1 0.06100223531761 l mu 1 2 0.59264529015462 l mu 1 3 1.41118930966406 l mu 1 4 2.47871072865925 l mu 2 0 0.02139191266782 l mu 2 1 0.37140820520337 l mu 2 2 1.01166126000703 l mu 2 3 1.91412993923615 l mu 2 4 3.05673160128130 l mu 3 0 -0.16678766703119 l mu 3 1 0.35139648060681 l mu 3 2 0.89424946364786 l mu 3 3 1.67228229732044 l mu 3 4 2.70259306643915 l mu 4 0 0.56513254600084 l mu 4 1 1.20797909557459 l mu 4 2 2.02571241694417 l mu 4 3 3.03966018358876 l mu 4 4 4.27896357131655 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5