*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fr8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 87 max.ocupied.N 7 total.electron 87.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.303 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 1.50000 local.origin.ratio 2.70000 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 8.00000 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=-20327.4558751426011 (Hartree) NormRD=347472.5993654780323 SCF= 2 Eeigen=-16739.3891064546551 (Hartree) NormRD=361652.0578971676878 SCF= 3 Eeigen=-15936.7022882224792 (Hartree) NormRD=332903.1570534349885 SCF= 4 Eeigen=-15946.3934047462135 (Hartree) NormRD=324213.4947350670118 SCF= 5 Eeigen=-16389.0099652617391 (Hartree) NormRD=151761.8071283070312 SCF= 6 Eeigen=-15833.8034669381304 (Hartree) NormRD=68289.6099176926218 SCF= 7 Eeigen=-15346.3705679405994 (Hartree) NormRD=32852.6172755860025 SCF= 8 Eeigen=-15151.8779941002140 (Hartree) NormRD=15488.9203779584732 SCF= 9 Eeigen=-15051.0640742205396 (Hartree) NormRD=7319.6413371642839 SCF= 10 Eeigen=-15004.0870709778155 (Hartree) NormRD=3467.6893511784547 SCF= 11 Eeigen=-14985.2070853503556 (Hartree) NormRD=1647.1516231710202 SCF= 12 Eeigen=-14979.4910359474252 (Hartree) NormRD=784.5349271168956 SCF= 13 Eeigen=-14979.1348412706338 (Hartree) NormRD=374.6916277443934 SCF= 14 Eeigen=-14980.4683382077983 (Hartree) NormRD=179.4231390445407 SCF= 15 Eeigen=-14981.9840884611258 (Hartree) NormRD= 86.1296023114426 SCF= 16 Eeigen=-14983.1881287842716 (Hartree) NormRD= 41.4371418013369 SCF= 17 Eeigen=-14984.0083228698822 (Hartree) NormRD= 19.9760447211281 SCF= 18 Eeigen=-14984.5147815639011 (Hartree) NormRD= 9.6465816304542 SCF= 19 Eeigen=-14984.8014165988479 (Hartree) NormRD= 4.6655949294414 SCF= 20 Eeigen=-14984.9488444343078 (Hartree) NormRD= 2.2595091848735 SCF= 21 Eeigen=-14985.0130478336978 (Hartree) NormRD= 1.0955329223620 SCF= 22 Eeigen=-14985.0312898209049 (Hartree) NormRD= 0.5317849257210 SCF= 23 Eeigen=-14985.0261222553836 (Hartree) NormRD= 0.2583012824988 SCF= 24 Eeigen=-14985.0105128557261 (Hartree) NormRD= 0.1255524998744 SCF= 25 Eeigen=-14984.9917367741236 (Hartree) NormRD= 0.0610638514239 SCF= 26 Eeigen=-14984.9734673344610 (Hartree) NormRD= 0.0297139800274 SCF= 27 Eeigen=-14984.9573602944092 (Hartree) NormRD= 0.0144650095321 SCF= 28 Eeigen=-14984.9439360369433 (Hartree) NormRD= 0.0070441157943 SCF= 29 Eeigen=-14984.9332100876836 (Hartree) NormRD= 0.0034312795288 SCF= 30 Eeigen=-14984.9247880029943 (Hartree) NormRD= 0.0016717989982 SCF= 31 Eeigen=-14984.9183089227045 (Hartree) NormRD= 0.0008146855438 SCF= 32 Eeigen=-14984.9134005829073 (Hartree) NormRD= 0.0003970602834 SCF= 33 Eeigen=-14984.9097270693001 (Hartree) NormRD= 0.0001935390454 SCF= 34 Eeigen=-14984.9070033192529 (Hartree) NormRD= 0.0000943438709 SCF= 35 Eeigen=-14984.9049997072943 (Hartree) NormRD= 0.0000459918577 SCF= 36 Eeigen=-14984.9035355722772 (Hartree) NormRD= 0.0000224213252 SCF= 37 Eeigen=-14984.9024716734730 (Hartree) NormRD= 0.0000109306757 SCF= 38 Eeigen=-14984.9017023486904 (Hartree) NormRD= 0.0000053288285 SCF= 39 Eeigen=-14984.9011483860922 (Hartree) NormRD= 0.0000025978266 SCF= 40 Eeigen=-14984.9007509809799 (Hartree) NormRD= 0.0000012664202 SCF= 41 Eeigen=-14984.9004668286161 (Hartree) NormRD= 0.0000006173495 SCF= 42 Eeigen=-14984.9002642549294 (Hartree) NormRD= 0.0000003009312 SCF= 43 Eeigen=-14984.9001202227628 (Hartree) NormRD= 0.0000001466843 SCF= 44 Eeigen=-14984.9000180617622 (Hartree) NormRD= 0.0000000714955 SCF= 45 Eeigen=-14984.8999457594928 (Hartree) NormRD= 0.0000000348458 SCF= 46 Eeigen=-14984.8998946926968 (Hartree) NormRD= 0.0000000169824 SCF= 47 Eeigen=-14984.8998586918624 (Hartree) NormRD= 0.0000000082760 SCF= 48 Eeigen=-14984.8998333564414 (Hartree) NormRD= 0.0000000040329 SCF= 49 Eeigen=-14984.8998155552472 (Hartree) NormRD= 0.0000000019651 SCF= 50 Eeigen=-14984.8998030674265 (Hartree) NormRD= 0.0000000009575 SCF= 51 Eeigen=-14984.8997943194954 (Hartree) NormRD= 0.0000000004665 SCF= 52 Eeigen=-14984.8997884594592 (Hartree) NormRD= 0.0000000002357 SCF= 53 Eeigen=-14984.8997865143465 (Hartree) NormRD= 0.0000000001764 SCF= 54 Eeigen=-14984.8997861178050 (Hartree) NormRD= 0.0000000001654 SCF= 55 Eeigen=-14984.8997860502532 (Hartree) NormRD= 0.0000000001635 SCF= 56 Eeigen=-14984.8997860381696 (Hartree) NormRD= 0.0000000001632 SCF= 57 Eeigen=-14984.8997860261479 (Hartree) NormRD= 0.0000000001629 SCF= 58 Eeigen=-14984.8997860137915 (Hartree) NormRD= 0.0000000001625 SCF= 59 Eeigen=-14984.8997860015716 (Hartree) NormRD= 0.0000000001622 SCF= 60 Eeigen=-14984.8997859899700 (Hartree) NormRD= 0.0000000001619 SCF= 61 Eeigen=-14984.8997859774827 (Hartree) NormRD= 0.0000000001615 SCF= 62 Eeigen=-14984.8997859659685 (Hartree) NormRD= 0.0000000001612 SCF= 63 Eeigen=-14984.8997859534684 (Hartree) NormRD= 0.0000000001609 SCF= 64 Eeigen=-14984.8997859416831 (Hartree) NormRD= 0.0000000001606 SCF= 65 Eeigen=-14984.8997859299798 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3633.1369385424214 n= 2 l= 0 -666.6259143890495 n= 2 l= 1 -575.7927660919763 n= 3 l= 0 -164.5749735212332 n= 3 l= 1 -138.4916211567263 n= 3 l= 2 -110.3047657773147 n= 4 l= 0 -39.6764425820859 n= 4 l= 1 -30.9639570449602 n= 4 l= 2 -20.4236707297737 n= 4 l= 3 -8.9272821797798 n= 5 l= 0 -7.9053812865253 n= 5 l= 1 -5.2721038549036 n= 5 l= 2 -2.1081630778088 n= 6 l= 0 -0.9877097755505 n= 6 l= 1 -0.4300510576028 n= 7 l= 0 -0.0341241333448 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14984.8997859299798 Ekin = 27177.3566001198706 EHart = 9191.5902342509489 Exc = -415.4022029640878 Eec = -59993.8246746304430 Etot = Ekin + EHart + Exc + Eec Etot = -24040.2800432237127 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.98662907356923 l mu 0 1 -0.03468784345925 l mu 0 2 0.36185607421127 l mu 0 3 0.98344363336370 l mu 0 4 1.80384155541710 l mu 1 0 -0.42865181874616 l mu 1 1 0.08435399170212 l mu 1 2 0.53388689922825 l mu 1 3 1.19665217714843 l mu 1 4 2.04394186435991 l mu 2 0 -2.10352849839351 l mu 2 1 0.04062464550178 l mu 2 2 0.33709393226317 l mu 2 3 0.86248222532713 l mu 2 4 1.59159536599275 l mu 3 0 0.21202857432468 l mu 3 1 0.41747238215943 l mu 3 2 0.81588995960770 l mu 3 3 1.42390080501495 l mu 3 4 2.21980536368688 l mu 4 0 0.41755539828408 l mu 4 1 0.89596818412518 l mu 4 2 1.50817888455789 l mu 4 3 2.28135590308492 l mu 4 4 3.23412748392534 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5