*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cf7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 98 max.ocupied.N 7 total.electron 98.0000 valence.electron 20.0000 <<< 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=-30147.9864831456325 (Hartree) NormRD=674304.3937887824140 SCF= 2 Eeigen=-23964.4524365215111 (Hartree) NormRD=661030.2547953660833 SCF= 3 Eeigen=-21621.1602523911861 (Hartree) NormRD=553038.6290129906265 SCF= 4 Eeigen=-21356.7609326487291 (Hartree) NormRD=259113.3797730262449 SCF= 5 Eeigen=-20938.0432599787709 (Hartree) NormRD=121624.0916974089778 SCF= 6 Eeigen=-20750.0749018768620 (Hartree) NormRD=57363.7156051017009 SCF= 7 Eeigen=-20637.6272884865975 (Hartree) NormRD=27164.8195522869355 SCF= 8 Eeigen=-20584.0012866868710 (Hartree) NormRD=12910.7518801804727 SCF= 9 Eeigen=-20568.1146702131409 (Hartree) NormRD=6156.4139171519337 SCF= 10 Eeigen=-20571.1979231966179 (Hartree) NormRD=2944.7421358349752 SCF= 11 Eeigen=-20580.0872103092952 (Hartree) NormRD=1412.6886981008888 SCF= 12 Eeigen=-20587.9163836678563 (Hartree) NormRD=679.5407312155104 SCF= 13 Eeigen=-20592.8021146362771 (Hartree) NormRD=327.6427816054311 SCF= 14 Eeigen=-20595.2806580260367 (Hartree) NormRD=158.2826657846320 SCF= 15 Eeigen=-20596.3220720499448 (Hartree) NormRD= 76.5863413847625 SCF= 16 Eeigen=-20596.6268981006288 (Hartree) NormRD= 37.1053676501557 SCF= 17 Eeigen=-20596.5966430714980 (Hartree) NormRD= 17.9971502775254 SCF= 18 Eeigen=-20596.4386069534194 (Hartree) NormRD= 8.7366101777808 SCF= 19 Eeigen=-20596.2509160625086 (Hartree) NormRD= 4.2443965149928 SCF= 20 Eeigen=-20596.0765193374609 (Hartree) NormRD= 2.0632863189944 SCF= 21 Eeigen=-20595.9299199551679 (Hartree) NormRD= 1.0035402168646 SCF= 22 Eeigen=-20595.8132735302752 (Hartree) NormRD= 0.4883215562205 SCF= 23 Eeigen=-20595.7234691978811 (Hartree) NormRD= 0.2377066288547 SCF= 24 Eeigen=-20595.6558209175055 (Hartree) NormRD= 0.1157529876613 SCF= 25 Eeigen=-20595.6058540813865 (Hartree) NormRD= 0.0563790758367 SCF= 26 Eeigen=-20595.5690926501229 (Hartree) NormRD= 0.0274660643309 SCF= 27 Eeigen=-20595.5424281426458 (Hartree) NormRD= 0.0133828958545 SCF= 28 Eeigen=-20595.5230557115501 (Hartree) NormRD= 0.0065217260977 SCF= 29 Eeigen=-20595.5091092430375 (Hartree) NormRD= 0.0031784863180 SCF= 30 Eeigen=-20595.4991084632675 (Hartree) NormRD= 0.0015492154289 SCF= 31 Eeigen=-20595.4919637919920 (Hartree) NormRD= 0.0007551383394 SCF= 32 Eeigen=-20595.4868737901706 (Hartree) NormRD= 0.0003680908616 SCF= 33 Eeigen=-20595.4832568319725 (Hartree) NormRD= 0.0001794281156 SCF= 34 Eeigen=-20595.4806941766037 (Hartree) NormRD= 0.0000874633281 SCF= 35 Eeigen=-20595.4788812869920 (Hartree) NormRD= 0.0000426339727 SCF= 36 Eeigen=-20595.4776012274342 (Hartree) NormRD= 0.0000207814149 SCF= 37 Eeigen=-20595.4766989845593 (Hartree) NormRD= 0.0000101293108 SCF= 38 Eeigen=-20595.4760640857676 (Hartree) NormRD= 0.0000049370411 SCF= 39 Eeigen=-20595.4756180020158 (Hartree) NormRD= 0.0000024062066 SCF= 40 Eeigen=-20595.4753050362997 (Hartree) NormRD= 0.0000011726706 SCF= 41 Eeigen=-20595.4750857683648 (Hartree) NormRD= 0.0000005714712 SCF= 42 Eeigen=-20595.4749323502328 (Hartree) NormRD= 0.0000002784751 SCF= 43 Eeigen=-20595.4748251428027 (Hartree) NormRD= 0.0000001356910 SCF= 44 Eeigen=-20595.4747503200560 (Hartree) NormRD= 0.0000000661131 SCF= 45 Eeigen=-20595.4746981620810 (Hartree) NormRD= 0.0000000322103 SCF= 46 Eeigen=-20595.4746618467398 (Hartree) NormRD= 0.0000000156918 SCF= 47 Eeigen=-20595.4746365906685 (Hartree) NormRD= 0.0000000076440 SCF= 48 Eeigen=-20595.4746190464139 (Hartree) NormRD= 0.0000000037234 SCF= 49 Eeigen=-20595.4746068727254 (Hartree) NormRD= 0.0000000018136 SCF= 50 Eeigen=-20595.4745984355795 (Hartree) NormRD= 0.0000000008833 SCF= 51 Eeigen=-20595.4745925943316 (Hartree) NormRD= 0.0000000004302 SCF= 52 Eeigen=-20595.4745890267368 (Hartree) NormRD= 0.0000000002312 SCF= 53 Eeigen=-20595.4745879110887 (Hartree) NormRD= 0.0000000001811 SCF= 54 Eeigen=-20595.4745876838751 (Hartree) NormRD= 0.0000000001717 SCF= 55 Eeigen=-20595.4745876438137 (Hartree) NormRD= 0.0000000001700 SCF= 56 Eeigen=-20595.4745876352499 (Hartree) NormRD= 0.0000000001697 SCF= 57 Eeigen=-20595.4745876269335 (Hartree) NormRD= 0.0000000001693 SCF= 58 Eeigen=-20595.4745876187662 (Hartree) NormRD= 0.0000000001690 SCF= 59 Eeigen=-20595.4745876101224 (Hartree) NormRD= 0.0000000001686 SCF= 60 Eeigen=-20595.4745876020970 (Hartree) NormRD= 0.0000000001683 SCF= 61 Eeigen=-20595.4745875938024 (Hartree) NormRD= 0.0000000001680 SCF= 62 Eeigen=-20595.4745875855297 (Hartree) NormRD= 0.0000000001676 SCF= 63 Eeigen=-20595.4745875771805 (Hartree) NormRD= 0.0000000001673 SCF= 64 Eeigen=-20595.4745875687113 (Hartree) NormRD= 0.0000000001670 SCF= 65 Eeigen=-20595.4745875606168 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4845.7119892476057 n= 2 l= 0 -930.1733529016321 n= 2 l= 1 -773.6311055889407 n= 3 l= 0 -239.8581576855192 n= 3 l= 1 -196.5516696699573 n= 3 l= 2 -157.5784881453143 n= 4 l= 0 -63.1323435665221 n= 4 l= 1 -48.8130802267628 n= 4 l= 2 -34.0589190885855 n= 4 l= 3 -18.8628240250895 n= 5 l= 0 -14.2789896660299 n= 5 l= 1 -9.6363417838355 n= 5 l= 2 -4.6408702816903 n= 5 l= 3 -0.1201115739455 n= 6 l= 0 -1.9466021921806 n= 6 l= 1 -0.8676265743386 n= 7 l= 0 -0.1046733660133 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20595.4745875606168 Ekin = 38606.5388318924233 EHart = 12172.4816323244158 Exc = -514.4598622853736 Eec = -82863.6416294467635 Etot = Ekin + EHart + Exc + Eec Etot = -32599.0810275152980 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.94572018676302 l mu 0 1 -0.10949392213566 l mu 0 2 0.37331503645421 l mu 0 3 1.13290471196801 l mu 0 4 2.14798260600715 l mu 1 0 -0.86623460131927 l mu 1 1 0.06455826556739 l mu 1 2 0.60865351369776 l mu 1 3 1.44190823057616 l mu 1 4 2.52617580418635 l mu 2 0 0.00720929624894 l mu 2 1 0.36886248089331 l mu 2 2 1.01905037134881 l mu 2 3 1.92968736039502 l mu 2 4 3.07660302890657 l mu 3 0 -0.11452764492832 l mu 3 1 0.34830307975373 l mu 3 2 0.89364928061860 l mu 3 3 1.67593812380961 l mu 3 4 2.71019935350961 l mu 4 0 0.55829427046640 l mu 4 1 1.19207953336471 l mu 4 2 1.99987137639030 l mu 4 3 3.01170883840745 l mu 4 4 4.25721988196369 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5