*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 91 max.ocupied.N 7 total.electron 91.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.079 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 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 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 6.00000 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=-23482.8250639614198 (Hartree) NormRD=435564.8128682926181 SCF= 2 Eeigen=-18897.2666101782597 (Hartree) NormRD=445249.7575554659124 SCF= 3 Eeigen=-17791.8514864884637 (Hartree) NormRD=412152.0433421538910 SCF= 4 Eeigen=-17801.3804417008359 (Hartree) NormRD=400647.8235199447954 SCF= 5 Eeigen=-18254.3382751241479 (Hartree) NormRD=187122.1489118250902 SCF= 6 Eeigen=-17448.7298572426953 (Hartree) NormRD=86758.8418621608289 SCF= 7 Eeigen=-17162.6014634649327 (Hartree) NormRD=40499.5391563553567 SCF= 8 Eeigen=-17011.2276755851817 (Hartree) NormRD=19095.2833177584762 SCF= 9 Eeigen=-16931.2402071393335 (Hartree) NormRD=9031.9912698128574 SCF= 10 Eeigen=-16894.7024059078467 (Hartree) NormRD=4285.0801269091153 SCF= 11 Eeigen=-16881.7136121409239 (Hartree) NormRD=2038.9701567403047 SCF= 12 Eeigen=-16879.6787646653065 (Hartree) NormRD=972.9902045476712 SCF= 13 Eeigen=-16881.5987834920998 (Hartree) NormRD=465.5777193110403 SCF= 14 Eeigen=-16884.1589371563496 (Hartree) NormRD=223.3535594052262 SCF= 15 Eeigen=-16886.1596079231604 (Hartree) NormRD=107.4005158301891 SCF= 16 Eeigen=-16887.4112910119948 (Hartree) NormRD= 51.7505012456938 SCF= 17 Eeigen=-16888.0763590383140 (Hartree) NormRD= 24.9821252393396 SCF= 18 Eeigen=-16888.3672164992822 (Hartree) NormRD= 12.0785319811148 SCF= 19 Eeigen=-16888.4467094421088 (Hartree) NormRD= 5.8477858665040 SCF= 20 Eeigen=-16888.4206130608109 (Hartree) NormRD= 2.8344757696821 SCF= 21 Eeigen=-16888.3494799311375 (Hartree) NormRD= 1.3752744797592 SCF= 22 Eeigen=-16888.2664229025650 (Hartree) NormRD= 0.6678498197137 SCF= 23 Eeigen=-16888.1873194727305 (Hartree) NormRD= 0.3245532940557 SCF= 24 Eeigen=-16888.1186040460088 (Hartree) NormRD= 0.1578204210555 SCF= 25 Eeigen=-16888.0620396146296 (Hartree) NormRD= 0.0767836131138 SCF= 26 Eeigen=-16888.0170551508418 (Hartree) NormRD= 0.0373754706962 SCF= 27 Eeigen=-16887.9825355872781 (Hartree) NormRD= 0.0181987630113 SCF= 28 Eeigen=-16887.9560690059297 (Hartree) NormRD= 0.0088639984976 SCF= 29 Eeigen=-16887.9360890916250 (Hartree) NormRD= 0.0043184299368 SCF= 30 Eeigen=-16887.9211778505523 (Hartree) NormRD= 0.0021043089088 SCF= 31 Eeigen=-16887.9101480701684 (Hartree) NormRD= 0.0010255630356 SCF= 32 Eeigen=-16887.9020477053491 (Hartree) NormRD= 0.0004998834973 SCF= 33 Eeigen=-16887.8961338942827 (Hartree) NormRD= 0.0002436774423 SCF= 34 Eeigen=-16887.8918379317911 (Hartree) NormRD= 0.0001187928730 SCF= 35 Eeigen=-16887.8887305294302 (Hartree) NormRD= 0.0000579140696 SCF= 36 Eeigen=-16887.8864911517194 (Hartree) NormRD= 0.0000282350139 SCF= 37 Eeigen=-16887.8848825392633 (Hartree) NormRD= 0.0000137655976 SCF= 38 Eeigen=-16887.8837303175278 (Hartree) NormRD= 0.0000067111854 SCF= 39 Eeigen=-16887.8829070910506 (Hartree) NormRD= 0.0000032718656 SCF= 40 Eeigen=-16887.8823202552594 (Hartree) NormRD= 0.0000015950697 SCF= 41 Eeigen=-16887.8819027817954 (Hartree) NormRD= 0.0000007775859 SCF= 42 Eeigen=-16887.8816063391205 (Hartree) NormRD= 0.0000003790519 SCF= 43 Eeigen=-16887.8813961919477 (Hartree) NormRD= 0.0000001847688 SCF= 44 Eeigen=-16887.8812474452170 (Hartree) NormRD= 0.0000000900608 SCF= 45 Eeigen=-16887.8811423076186 (Hartree) NormRD= 0.0000000438955 SCF= 46 Eeigen=-16887.8810680879396 (Hartree) NormRD= 0.0000000213934 SCF= 47 Eeigen=-16887.8810157567241 (Hartree) NormRD= 0.0000000104259 SCF= 48 Eeigen=-16887.8809788996805 (Hartree) NormRD= 0.0000000050807 SCF= 49 Eeigen=-16887.8809529659920 (Hartree) NormRD= 0.0000000024757 SCF= 50 Eeigen=-16887.8809347371935 (Hartree) NormRD= 0.0000000012063 SCF= 51 Eeigen=-16887.8809219339819 (Hartree) NormRD= 0.0000000005877 SCF= 52 Eeigen=-16887.8809129496331 (Hartree) NormRD= 0.0000000002863 SCF= 53 Eeigen=-16887.8809092470037 (Hartree) NormRD= 0.0000000001937 SCF= 54 Eeigen=-16887.8809083733431 (Hartree) NormRD= 0.0000000001745 SCF= 55 Eeigen=-16887.8809082128610 (Hartree) NormRD= 0.0000000001711 SCF= 56 Eeigen=-16887.8809081851105 (Hartree) NormRD= 0.0000000001705 SCF= 57 Eeigen=-16887.8809081685831 (Hartree) NormRD= 0.0000000001702 SCF= 58 Eeigen=-16887.8809081523941 (Hartree) NormRD= 0.0000000001698 SCF= 59 Eeigen=-16887.8809081361869 (Hartree) NormRD= 0.0000000001695 SCF= 60 Eeigen=-16887.8809081196669 (Hartree) NormRD= 0.0000000001691 SCF= 61 Eeigen=-16887.8809081040563 (Hartree) NormRD= 0.0000000001688 SCF= 62 Eeigen=-16887.8809080878673 (Hartree) NormRD= 0.0000000001685 SCF= 63 Eeigen=-16887.8809080717292 (Hartree) NormRD= 0.0000000001681 SCF= 64 Eeigen=-16887.8809080553438 (Hartree) NormRD= 0.0000000001678 SCF= 65 Eeigen=-16887.8809080392275 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4029.7126287191877 n= 2 l= 0 -752.5090436665114 n= 2 l= 1 -644.2462547455261 n= 3 l= 0 -189.4501149292840 n= 3 l= 1 -158.7074774601433 n= 3 l= 2 -126.9670677239108 n= 4 l= 0 -47.7040693447257 n= 4 l= 1 -37.4319589786929 n= 4 l= 2 -25.4861788695039 n= 4 l= 3 -12.6959207337611 n= 5 l= 0 -10.3867340005863 n= 5 l= 1 -7.1577976711426 n= 5 l= 2 -3.3371773665456 n= 5 l= 3 0.0116623361355 n= 6 l= 0 -1.5138751774189 n= 6 l= 1 -0.7341488746828 n= 6 l= 2 0.0085299151378 n= 7 l= 0 -0.0234373489130 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16887.8809080392275 Ekin = 30765.0516921945382 EHart = 10170.1743262589443 Exc = -448.8451410185223 Eec = -67397.1998564719106 Etot = Ekin + EHart + Exc + Eec Etot = -26910.8189790369506 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.51309070926617 l mu 0 1 -0.02898780957197 l mu 0 2 0.72708084369288 l mu 0 3 1.86214264142358 l mu 0 4 3.27529728037314 l mu 1 0 -0.73248302548609 l mu 1 1 0.18226419131264 l mu 1 2 1.03793771397302 l mu 1 3 2.27260652565456 l mu 1 4 3.81477735997688 l mu 2 0 -3.32883814288857 l mu 2 1 0.00737395957044 l mu 2 2 0.58056926338442 l mu 2 3 1.56358581480399 l mu 2 4 2.91554698906510 l mu 3 0 0.01378064552549 l mu 3 1 0.49825522669128 l mu 3 2 1.28252950784014 l mu 3 3 2.40719561065145 l mu 3 4 3.88023689929375 l mu 4 0 0.72812310401631 l mu 4 1 1.52178587649229 l mu 4 2 2.57252679362816 l mu 4 3 3.96148435866385 l mu 4 4 5.70292207284453 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5