*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Po7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 84 max.ocupied.N 6 total.electron 84.0000 valence.electron 22.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 12000 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 1.50000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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=-18258.2334764112275 (Hartree) NormRD=304483.2126974129933 SCF= 2 Eeigen=-15309.8484308016668 (Hartree) NormRD=317730.8482645626646 SCF= 3 Eeigen=-14732.7097039511882 (Hartree) NormRD=292570.0539741055691 SCF= 4 Eeigen=-14739.3440439672959 (Hartree) NormRD=284933.9607734370511 SCF= 5 Eeigen=-15117.4862118962938 (Hartree) NormRD=133817.7743034219602 SCF= 6 Eeigen=-14518.5465619144197 (Hartree) NormRD=60476.0388408223807 SCF= 7 Eeigen=-14040.1594550035807 (Hartree) NormRD=28871.6201877454296 SCF= 8 Eeigen=-13868.5961791612954 (Hartree) NormRD=13639.8541916571885 SCF= 9 Eeigen=-13781.8591695144132 (Hartree) NormRD=6451.4169977091324 SCF= 10 Eeigen=-13742.2655861866551 (Hartree) NormRD=3059.8048834858691 SCF= 11 Eeigen=-13726.9841185536534 (Hartree) NormRD=1455.3026591168707 SCF= 12 Eeigen=-13722.7566956791452 (Hartree) NormRD=694.1277291507917 SCF= 13 Eeigen=-13722.7806728264204 (Hartree) NormRD=331.9812439866100 SCF= 14 Eeigen=-13724.0434135416217 (Hartree) NormRD=159.2131428785051 SCF= 15 Eeigen=-13725.3335641508802 (Hartree) NormRD= 76.5364430531063 SCF= 16 Eeigen=-13726.3125372594550 (Hartree) NormRD= 36.8712382498622 SCF= 17 Eeigen=-13726.9564918881206 (Hartree) NormRD= 17.7976159880924 SCF= 18 Eeigen=-13727.3406505696821 (Hartree) NormRD= 8.6046939597265 SCF= 19 Eeigen=-13727.5481316973965 (Hartree) NormRD= 4.1666694810002 SCF= 20 Eeigen=-13727.6457562030919 (Hartree) NormRD= 2.0198307993017 SCF= 21 Eeigen=-13727.6794296767748 (Hartree) NormRD= 0.9801703058606 SCF= 22 Eeigen=-13727.6795856503832 (Hartree) NormRD= 0.4760623241443 SCF= 23 Eeigen=-13727.6639116637089 (Hartree) NormRD= 0.2313927260947 SCF= 24 Eeigen=-13727.6424649846849 (Hartree) NormRD= 0.1125399997300 SCF= 25 Eeigen=-13727.6205376190974 (Hartree) NormRD= 0.0547633316293 SCF= 26 Eeigen=-13727.6006786502257 (Hartree) NormRD= 0.0266609648990 SCF= 27 Eeigen=-13727.5843956166136 (Hartree) NormRD= 0.0129836487911 SCF= 28 Eeigen=-13727.5709028571819 (Hartree) NormRD= 0.0063247396910 SCF= 29 Eeigen=-13727.5601667060491 (Hartree) NormRD= 0.0030816887943 SCF= 30 Eeigen=-13727.5518262442765 (Hartree) NormRD= 0.0015018066703 SCF= 31 Eeigen=-13727.5454576892716 (Hartree) NormRD= 0.0007319821159 SCF= 32 Eeigen=-13727.5406582977321 (Hartree) NormRD= 0.0003568066264 SCF= 33 Eeigen=-13727.5370788640230 (Hartree) NormRD= 0.0001739396243 SCF= 34 Eeigen=-13727.5344317889449 (Hartree) NormRD= 0.0000847981822 SCF= 35 Eeigen=-13727.5324879317523 (Hartree) NormRD= 0.0000413416622 SCF= 36 Eeigen=-13727.5310689243779 (Hartree) NormRD= 0.0000201555754 SCF= 37 Eeigen=-13727.5300382990063 (Hartree) NormRD= 0.0000098265739 SCF= 38 Eeigen=-13727.5292930317391 (Hartree) NormRD= 0.0000047907510 SCF= 39 Eeigen=-13727.5287561708719 (Hartree) NormRD= 0.0000023355839 SCF= 40 Eeigen=-13727.5283707363069 (Hartree) NormRD= 0.0000011386083 SCF= 41 Eeigen=-13727.5280948396503 (Hartree) NormRD= 0.0000005550570 SCF= 42 Eeigen=-13727.5278978740280 (Hartree) NormRD= 0.0000002705721 SCF= 43 Eeigen=-13727.5277575919044 (Hartree) NormRD= 0.0000001318892 SCF= 44 Eeigen=-13727.5276578942940 (Hartree) NormRD= 0.0000000642858 SCF= 45 Eeigen=-13727.5275871766244 (Hartree) NormRD= 0.0000000313328 SCF= 46 Eeigen=-13727.5275371032531 (Hartree) NormRD= 0.0000000152708 SCF= 47 Eeigen=-13727.5275017043787 (Hartree) NormRD= 0.0000000074422 SCF= 48 Eeigen=-13727.5274767162846 (Hartree) NormRD= 0.0000000036268 SCF= 49 Eeigen=-13727.5274591008438 (Hartree) NormRD= 0.0000000017673 SCF= 50 Eeigen=-13727.5274466984083 (Hartree) NormRD= 0.0000000008612 SCF= 51 Eeigen=-13727.5274379762232 (Hartree) NormRD= 0.0000000004196 SCF= 52 Eeigen=-13727.5274326994531 (Hartree) NormRD= 0.0000000002297 SCF= 53 Eeigen=-13727.5274310539062 (Hartree) NormRD= 0.0000000001823 SCF= 54 Eeigen=-13727.5274307166437 (Hartree) NormRD= 0.0000000001733 SCF= 55 Eeigen=-13727.5274306567171 (Hartree) NormRD= 0.0000000001717 SCF= 56 Eeigen=-13727.5274306435913 (Hartree) NormRD= 0.0000000001714 SCF= 57 Eeigen=-13727.5274306304364 (Hartree) NormRD= 0.0000000001710 SCF= 58 Eeigen=-13727.5274306172942 (Hartree) NormRD= 0.0000000001707 SCF= 59 Eeigen=-13727.5274306041883 (Hartree) NormRD= 0.0000000001703 SCF= 60 Eeigen=-13727.5274305910971 (Hartree) NormRD= 0.0000000001700 SCF= 61 Eeigen=-13727.5274305780040 (Hartree) NormRD= 0.0000000001697 SCF= 62 Eeigen=-13727.5274305649964 (Hartree) NormRD= 0.0000000001693 SCF= 63 Eeigen=-13727.5274305518815 (Hartree) NormRD= 0.0000000001690 SCF= 64 Eeigen=-13727.5274305389048 (Hartree) NormRD= 0.0000000001686 SCF= 65 Eeigen=-13727.5274305258481 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3388.2596776172522 n= 2 l= 0 -612.4016355382480 n= 2 l= 1 -527.2289585571111 n= 3 l= 0 -148.6376114327156 n= 3 l= 1 -124.3101786203976 n= 3 l= 2 -98.5153399535143 n= 4 l= 0 -34.4660534505443 n= 4 l= 1 -26.4459548147283 n= 4 l= 2 -16.8712343301537 n= 4 l= 3 -6.3029579977078 n= 5 l= 0 -6.2129152929401 n= 5 l= 1 -3.9017789899399 n= 5 l= 2 -1.2142964388700 n= 6 l= 0 -0.6020918570983 n= 6 l= 1 -0.1990287654745 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13727.5274305258481 Ekin = 25114.4622316543973 EHart = 8510.9436783698002 Exc = -392.2649950216831 Eec = -55343.0293283720966 Etot = Ekin + EHart + Exc + Eec Etot = -22109.8884133695828 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.60056869056188 l mu 0 1 0.09566365777468 l mu 0 2 0.69418670193315 l mu 0 3 1.56227376088976 l mu 0 4 2.62307858387966 l mu 1 0 -3.89581204388330 l mu 1 1 -0.21469965690836 l mu 1 2 0.25199721534248 l mu 1 3 0.91087860206833 l mu 1 4 1.84159652650632 l mu 2 0 -1.21022014465638 l mu 2 1 0.14607082371651 l mu 2 2 0.61053326788453 l mu 2 3 1.36655171509651 l mu 2 4 2.38668890699476 l mu 3 0 0.32691609431747 l mu 3 1 0.70504620433973 l mu 3 2 1.26783866561561 l mu 3 3 2.09162435502076 l mu 3 4 3.16757038233899 l mu 4 0 0.57611974657221 l mu 4 1 1.20604961582149 l mu 4 2 2.01940412224736 l mu 4 3 3.03641473605631 l mu 4 4 4.27557764491480 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5