*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fm7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 100 max.ocupied.N 7 total.electron 100.0000 valence.electron 22.0000 <<< 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=-32244.5192667919728 (Hartree) NormRD=748524.5795705495402 SCF= 2 Eeigen=-25632.1204129987018 (Hartree) NormRD=733464.6395300275180 SCF= 3 Eeigen=-22763.6682262229733 (Hartree) NormRD=615101.1601819876814 SCF= 4 Eeigen=-22439.9954960520809 (Hartree) NormRD=289004.8185498674284 SCF= 5 Eeigen=-22061.9422420849151 (Hartree) NormRD=135712.3989079898456 SCF= 6 Eeigen=-21864.9575737493324 (Hartree) NormRD=64090.8332214192997 SCF= 7 Eeigen=-21748.6653717234949 (Hartree) NormRD=30386.1856955535732 SCF= 8 Eeigen=-21694.9074295570572 (Hartree) NormRD=14457.6326033493260 SCF= 9 Eeigen=-21680.6810560373451 (Hartree) NormRD=6901.2199103999283 SCF= 10 Eeigen=-21685.5160343251591 (Hartree) NormRD=3304.3459398531481 SCF= 11 Eeigen=-21695.3169956829697 (Hartree) NormRD=1586.7510367019340 SCF= 12 Eeigen=-21703.2377440500422 (Hartree) NormRD=763.9733188831088 SCF= 13 Eeigen=-21707.8642122695564 (Hartree) NormRD=368.6586022342564 SCF= 14 Eeigen=-21710.0526754684252 (Hartree) NormRD=178.2280816550309 SCF= 15 Eeigen=-21710.8663302935820 (Hartree) NormRD= 86.2918179965218 SCF= 16 Eeigen=-21711.0066126276361 (Hartree) NormRD= 41.8313606091140 SCF= 17 Eeigen=-21710.8615801111664 (Hartree) NormRD= 20.2981484846678 SCF= 18 Eeigen=-21710.6242911224035 (Hartree) NormRD= 9.8575934399872 SCF= 19 Eeigen=-21710.3823485010253 (Hartree) NormRD= 4.7905083018389 SCF= 20 Eeigen=-21710.1712374998060 (Hartree) NormRD= 2.3294025637158 SCF= 21 Eeigen=-21709.9996340981124 (Hartree) NormRD= 1.1332522236026 SCF= 22 Eeigen=-21709.8669994294178 (Hartree) NormRD= 0.5515393999709 SCF= 23 Eeigen=-21709.7666236075165 (Hartree) NormRD= 0.2685187776419 SCF= 24 Eeigen=-21709.6919435673080 (Hartree) NormRD= 0.1307663016255 SCF= 25 Eeigen=-21709.6371303879641 (Hartree) NormRD= 0.0636969133162 SCF= 26 Eeigen=-21709.5972868877361 (Hartree) NormRD= 0.0310329762010 SCF= 27 Eeigen=-21709.5684996357595 (Hartree) NormRD= 0.0151214826777 SCF= 28 Eeigen=-21709.5478366362986 (Hartree) NormRD= 0.0073691519785 SCF= 29 Eeigen=-21709.5330195127208 (Hartree) NormRD= 0.0035915236099 SCF= 30 Eeigen=-21709.5224932155870 (Hartree) NormRD= 0.0017505265847 SCF= 31 Eeigen=-21709.5149973143671 (Hartree) NormRD= 0.0008532507579 SCF= 32 Eeigen=-21709.5096969938350 (Hartree) NormRD= 0.0004159065240 SCF= 33 Eeigen=-21709.5059463455800 (Hartree) NormRD= 0.0002027300157 SCF= 34 Eeigen=-21709.5032985568614 (Hartree) NormRD= 0.0000988183593 SCF= 35 Eeigen=-21709.5014326476994 (Hartree) NormRD= 0.0000481669630 SCF= 36 Eeigen=-21709.5001198720202 (Hartree) NormRD= 0.0000234773199 SCF= 37 Eeigen=-21709.4991976538440 (Hartree) NormRD= 0.0000114427831 SCF= 38 Eeigen=-21709.4985507201818 (Hartree) NormRD= 0.0000055769352 SCF= 39 Eeigen=-21709.4980975081671 (Hartree) NormRD= 0.0000027179265 SCF= 40 Eeigen=-21709.4977804168593 (Hartree) NormRD= 0.0000013245119 SCF= 41 Eeigen=-21709.4975588385096 (Hartree) NormRD= 0.0000006454290 SCF= 42 Eeigen=-21709.4974041887435 (Hartree) NormRD= 0.0000003144953 SCF= 43 Eeigen=-21709.4972963777291 (Hartree) NormRD= 0.0000001532328 SCF= 44 Eeigen=-21709.4972213061264 (Hartree) NormRD= 0.0000000746553 SCF= 45 Eeigen=-21709.4971690912280 (Hartree) NormRD= 0.0000000363698 SCF= 46 Eeigen=-21709.4971328141692 (Hartree) NormRD= 0.0000000177170 SCF= 47 Eeigen=-21709.4971076387155 (Hartree) NormRD= 0.0000000086300 SCF= 48 Eeigen=-21709.4970901870402 (Hartree) NormRD= 0.0000000042034 SCF= 49 Eeigen=-21709.4970781034790 (Hartree) NormRD= 0.0000000020472 SCF= 50 Eeigen=-21709.4970697457538 (Hartree) NormRD= 0.0000000009970 SCF= 51 Eeigen=-21709.4970639721651 (Hartree) NormRD= 0.0000000004855 SCF= 52 Eeigen=-21709.4970599998269 (Hartree) NormRD= 0.0000000002370 SCF= 53 Eeigen=-21709.4970586688651 (Hartree) NormRD= 0.0000000001728 SCF= 54 Eeigen=-21709.4970584008697 (Hartree) NormRD= 0.0000000001610 SCF= 55 Eeigen=-21709.4970583563845 (Hartree) NormRD= 0.0000000001591 SCF= 56 Eeigen=-21709.4970583489521 (Hartree) NormRD= 0.0000000001587 SCF= 57 Eeigen=-21709.4970583415088 (Hartree) NormRD= 0.0000000001584 SCF= 58 Eeigen=-21709.4970583339054 (Hartree) NormRD= 0.0000000001581 SCF= 59 Eeigen=-21709.4970583266295 (Hartree) NormRD= 0.0000000001578 SCF= 60 Eeigen=-21709.4970583194627 (Hartree) NormRD= 0.0000000001575 SCF= 61 Eeigen=-21709.4970583117756 (Hartree) NormRD= 0.0000000001571 SCF= 62 Eeigen=-21709.4970583041941 (Hartree) NormRD= 0.0000000001568 SCF= 63 Eeigen=-21709.4970582969145 (Hartree) NormRD= 0.0000000001565 SCF= 64 Eeigen=-21709.4970582895439 (Hartree) NormRD= 0.0000000001562 SCF= 65 Eeigen=-21709.4970582821370 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -5085.5983274777009 n= 2 l= 0 -984.0690729815444 n= 2 l= 1 -813.2377824959590 n= 3 l= 0 -255.2852833962113 n= 3 l= 1 -208.2184789113045 n= 3 l= 2 -166.9136954555359 n= 4 l= 0 -67.8703974155690 n= 4 l= 1 -52.3154039260512 n= 4 l= 2 -36.6661936102389 n= 4 l= 3 -20.7478118871938 n= 5 l= 0 -15.4552363311899 n= 5 l= 1 -10.3736680111545 n= 5 l= 2 -5.0157784067996 n= 5 l= 3 -0.1569596132735 n= 6 l= 0 -2.0687176718961 n= 6 l= 1 -0.9001887583472 n= 7 l= 0 -0.1101493056382 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21709.4970582821370 Ekin = 40947.3578526533020 EHart = 12794.0307060651503 Exc = -534.0468961810913 Eec = -87535.5342011430766 Etot = Ekin + EHart + Exc + Eec Etot = -34328.1925386057192 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -2.06796240130188 l mu 0 1 -0.11717238460646 l mu 0 2 0.35681152475357 l mu 0 3 1.10070456765228 l mu 0 4 2.09496632340025 l mu 1 0 -0.89885688880860 l mu 1 1 0.06209086118035 l mu 1 2 0.59771761582357 l mu 1 3 1.42104454922412 l mu 1 4 2.49405619623787 l mu 2 0 0.01655825524573 l mu 2 1 0.37027199967404 l mu 2 2 1.01377032239072 l mu 2 3 1.91910968861304 l mu 2 4 3.06368149494492 l mu 3 0 -0.15023889611156 l mu 3 1 0.35022585853249 l mu 3 2 0.89365929952733 l mu 3 3 1.67287411223749 l mu 3 4 2.70430458047915 l mu 4 0 0.56298751719217 l mu 4 1 1.20299378378591 l mu 4 2 2.01738457887474 l mu 4 3 3.03026746804135 l mu 4 4 4.27124841361477 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5