*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa9.0 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 2.398 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 9.00000 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=-23482.8599692825192 (Hartree) NormRD=435605.3565293071442 SCF= 2 Eeigen=-18897.6615060488693 (Hartree) NormRD=445298.7695412354078 SCF= 3 Eeigen=-17792.4260724076776 (Hartree) NormRD=412142.6503125416348 SCF= 4 Eeigen=-17800.2800909513426 (Hartree) NormRD=400755.6366215577000 SCF= 5 Eeigen=-18255.1470639917934 (Hartree) NormRD=187111.9062047456682 SCF= 6 Eeigen=-17451.7380174217797 (Hartree) NormRD=86758.1159333211108 SCF= 7 Eeigen=-17165.8468875016988 (Hartree) NormRD=40489.8495201206606 SCF= 8 Eeigen=-17012.9061681397361 (Hartree) NormRD=19091.3410045203018 SCF= 9 Eeigen=-16932.1529464609266 (Hartree) NormRD=9030.2649006501397 SCF= 10 Eeigen=-16895.3211249977321 (Hartree) NormRD=4284.2202119372259 SCF= 11 Eeigen=-16882.4565222102574 (Hartree) NormRD=2038.4679029649449 SCF= 12 Eeigen=-16881.0246347012180 (Hartree) NormRD=972.6515138107320 SCF= 13 Eeigen=-16883.9805678684243 (Hartree) NormRD=465.3534214010206 SCF= 14 Eeigen=-16887.8232080709677 (Hartree) NormRD=223.2149233165518 SCF= 15 Eeigen=-16891.1194298001792 (Hartree) NormRD=107.3194113080330 SCF= 16 Eeigen=-16893.5108929455855 (Hartree) NormRD= 51.7053980366073 SCF= 17 Eeigen=-16895.0951670854520 (Hartree) NormRD= 24.9578265460765 SCF= 18 Eeigen=-16896.0897108372701 (Hartree) NormRD= 12.0667356257677 SCF= 19 Eeigen=-16896.6941828290910 (Hartree) NormRD= 5.8416358501409 SCF= 20 Eeigen=-16897.0532215405910 (Hartree) NormRD= 2.8313346587675 SCF= 21 Eeigen=-16897.2629259687310 (Hartree) NormRD= 1.3736832993928 SCF= 22 Eeigen=-16897.3832776339950 (Hartree) NormRD= 0.6670604679866 SCF= 23 Eeigen=-16897.4508892270096 (Hartree) NormRD= 0.3241556778624 SCF= 24 Eeigen=-16897.4876456138627 (Hartree) NormRD= 0.1576207884322 SCF= 25 Eeigen=-16897.5066859467406 (Hartree) NormRD= 0.0766836546862 SCF= 26 Eeigen=-16897.5157640449215 (Hartree) NormRD= 0.0373237204189 SCF= 27 Eeigen=-16897.5194072446939 (Hartree) NormRD= 0.0181730676816 SCF= 28 Eeigen=-16897.5202959785529 (Hartree) NormRD= 0.0088512486455 SCF= 29 Eeigen=-16897.5197770587802 (Hartree) NormRD= 0.0043121087124 SCF= 30 Eeigen=-16897.5186909025360 (Hartree) NormRD= 0.0021011774617 SCF= 31 Eeigen=-16897.5174730479303 (Hartree) NormRD= 0.0010240131104 SCF= 32 Eeigen=-16897.5163270635858 (Hartree) NormRD= 0.0004991169690 SCF= 33 Eeigen=-16897.5153368244937 (Hartree) NormRD= 0.0002432986549 SCF= 34 Eeigen=-16897.5145251577742 (Hartree) NormRD= 0.0001186058408 SCF= 35 Eeigen=-16897.5138814633247 (Hartree) NormRD= 0.0000578217896 SCF= 36 Eeigen=-16897.5133830175364 (Hartree) NormRD= 0.0000281894669 SCF= 37 Eeigen=-16897.5130059459407 (Hartree) NormRD= 0.0000137431623 SCF= 38 Eeigen=-16897.5127225635115 (Hartree) NormRD= 0.0000067001406 SCF= 39 Eeigen=-16897.5125123249236 (Hartree) NormRD= 0.0000032664319 SCF= 40 Eeigen=-16897.5123579116153 (Hartree) NormRD= 0.0000015923983 SCF= 41 Eeigen=-16897.5122454319280 (Hartree) NormRD= 0.0000007762734 SCF= 42 Eeigen=-16897.5121640714679 (Hartree) NormRD= 0.0000003784137 SCF= 43 Eeigen=-16897.5121035878619 (Hartree) NormRD= 0.0000001844550 SCF= 44 Eeigen=-16897.5120609349906 (Hartree) NormRD= 0.0000000899069 SCF= 45 Eeigen=-16897.5120307511643 (Hartree) NormRD= 0.0000000438180 SCF= 46 Eeigen=-16897.5120114052261 (Hartree) NormRD= 0.0000000213556 SCF= 47 Eeigen=-16897.5119971940694 (Hartree) NormRD= 0.0000000104075 SCF= 48 Eeigen=-16897.5119870527815 (Hartree) NormRD= 0.0000000050717 SCF= 49 Eeigen=-16897.5119799114545 (Hartree) NormRD= 0.0000000024713 SCF= 50 Eeigen=-16897.5119749188052 (Hartree) NormRD= 0.0000000012042 SCF= 51 Eeigen=-16897.5119714448265 (Hartree) NormRD= 0.0000000005867 SCF= 52 Eeigen=-16897.5119690375650 (Hartree) NormRD= 0.0000000002858 SCF= 53 Eeigen=-16897.5119680620955 (Hartree) NormRD= 0.0000000001935 SCF= 54 Eeigen=-16897.5119678340307 (Hartree) NormRD= 0.0000000001744 SCF= 55 Eeigen=-16897.5119677919974 (Hartree) NormRD= 0.0000000001710 SCF= 56 Eeigen=-16897.5119677850089 (Hartree) NormRD= 0.0000000001704 SCF= 57 Eeigen=-16897.5119677810508 (Hartree) NormRD= 0.0000000001701 SCF= 58 Eeigen=-16897.5119677768271 (Hartree) NormRD= 0.0000000001697 SCF= 59 Eeigen=-16897.5119677725961 (Hartree) NormRD= 0.0000000001694 SCF= 60 Eeigen=-16897.5119677678049 (Hartree) NormRD= 0.0000000001690 SCF= 61 Eeigen=-16897.5119677641742 (Hartree) NormRD= 0.0000000001687 SCF= 62 Eeigen=-16897.5119677596558 (Hartree) NormRD= 0.0000000001684 SCF= 63 Eeigen=-16897.5119677557377 (Hartree) NormRD= 0.0000000001680 SCF= 64 Eeigen=-16897.5119677514886 (Hartree) NormRD= 0.0000000001677 SCF= 65 Eeigen=-16897.5119677472831 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4029.8725162950359 n= 2 l= 0 -752.6319506082109 n= 2 l= 1 -644.3632708737782 n= 3 l= 0 -189.5578250408355 n= 3 l= 1 -158.8201317910841 n= 3 l= 2 -127.0713829425350 n= 4 l= 0 -47.8078740370310 n= 4 l= 1 -37.5386758134904 n= 4 l= 2 -25.5915149818430 n= 4 l= 3 -12.7977324827214 n= 5 l= 0 -10.4888648003152 n= 5 l= 1 -7.2607191269994 n= 5 l= 2 -3.4391476770844 n= 5 l= 3 -0.0834915992282 n= 6 l= 0 -1.6102223748640 n= 6 l= 1 -0.8254014539906 n= 6 l= 2 -0.0849113197997 n= 7 l= 0 -0.1418308938311 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16897.5119677472831 Ekin = 30763.7696129916258 EHart = 10161.3215201269941 Exc = -448.7151593144055 Eec = -67388.0114490005362 Etot = Ekin + EHart + Exc + Eec Etot = -26911.6354751963227 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.60940551054654 l mu 0 1 -0.14535957821038 l mu 0 2 0.15367534315544 l mu 0 3 0.58768719460272 l mu 0 4 1.18513228757170 l mu 1 0 -0.82364727695010 l mu 1 1 -0.01821984107432 l mu 1 2 0.28670386257962 l mu 1 3 0.76506897877313 l mu 1 4 1.40427354228889 l mu 2 0 -3.43052667572092 l mu 2 1 -0.08608768253130 l mu 2 2 0.16056274278883 l mu 2 3 0.53383684327403 l mu 2 4 1.06944904238492 l mu 3 0 -0.08129543069521 l mu 3 1 0.18910952039032 l mu 3 2 0.50652032025941 l mu 3 3 0.96512630950847 l mu 3 4 1.56724569182640 l mu 4 0 0.31718031851129 l mu 4 1 0.68328191876041 l mu 4 2 1.15367551547945 l mu 4 3 1.73667232766794 l mu 4 4 2.45019505356071 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5