*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 1.946 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.50000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3738.7242899183439 (Hartree) NormRD=16551.5550880651936 SCF= 2 Eeigen=-3157.0497338418327 (Hartree) NormRD=15649.5175264925074 SCF= 3 Eeigen=-3124.7138789658161 (Hartree) NormRD=15345.1545565288234 SCF= 4 Eeigen=-3146.8873149819533 (Hartree) NormRD=5218.3565747325874 SCF= 5 Eeigen=-2873.8397184519663 (Hartree) NormRD=1597.5654021358521 SCF= 6 Eeigen=-2793.5344383219926 (Hartree) NormRD=552.0661620449388 SCF= 7 Eeigen=-2746.0412131558810 (Hartree) NormRD=190.0911061701480 SCF= 8 Eeigen=-2730.8668538073161 (Hartree) NormRD= 65.6720387200192 SCF= 9 Eeigen=-2724.8418069369395 (Hartree) NormRD= 22.6999553288483 SCF= 10 Eeigen=-2721.3159829380829 (Hartree) NormRD= 7.8812100290025 SCF= 11 Eeigen=-2719.0860237679040 (Hartree) NormRD= 2.7470595171522 SCF= 12 Eeigen=-2717.6916434358745 (Hartree) NormRD= 0.9606857212515 SCF= 13 Eeigen=-2716.8318355132005 (Hartree) NormRD= 0.3368552490148 SCF= 14 Eeigen=-2716.3059927499476 (Hartree) NormRD= 0.1183887952823 SCF= 15 Eeigen=-2715.9871069301248 (Hartree) NormRD= 0.0416895310551 SCF= 16 Eeigen=-2715.7943504017426 (Hartree) NormRD= 0.0147056487611 SCF= 17 Eeigen=-2715.6779454864786 (Hartree) NormRD= 0.0051944267306 SCF= 18 Eeigen=-2715.6081228753883 (Hartree) NormRD= 0.0018370008465 SCF= 19 Eeigen=-2715.5662445286462 (Hartree) NormRD= 0.0006503063964 SCF= 20 Eeigen=-2715.5411590148119 (Hartree) NormRD= 0.0002304049775 SCF= 21 Eeigen=-2715.5261444099347 (Hartree) NormRD= 0.0000816898987 SCF= 22 Eeigen=-2715.5171692861582 (Hartree) NormRD= 0.0000289796488 SCF= 23 Eeigen=-2715.5118041273327 (Hartree) NormRD= 0.0000102853489 SCF= 24 Eeigen=-2715.5085999929024 (Hartree) NormRD= 0.0000036517890 SCF= 25 Eeigen=-2715.5066874695435 (Hartree) NormRD= 0.0000012969355 SCF= 26 Eeigen=-2715.5055464649154 (Hartree) NormRD= 0.0000004607100 SCF= 27 Eeigen=-2715.5048660615075 (Hartree) NormRD= 0.0000001636843 SCF= 28 Eeigen=-2715.5044571240969 (Hartree) NormRD= 0.0000000581616 SCF= 29 Eeigen=-2715.5042186676728 (Hartree) NormRD= 0.0000000206686 SCF= 30 Eeigen=-2715.5040748029614 (Hartree) NormRD= 0.0000000073450 SCF= 31 Eeigen=-2715.5039891734637 (Hartree) NormRD= 0.0000000026102 SCF= 32 Eeigen=-2715.5039382261875 (Hartree) NormRD= 0.0000000009276 SCF= 33 Eeigen=-2715.5039079209669 (Hartree) NormRD= 0.0000000003296 SCF= 34 Eeigen=-2715.5038912047753 (Hartree) NormRD= 0.0000000001289 SCF= 35 Eeigen=-2715.5038877674178 (Hartree) NormRD= 0.0000000000990 SCF= 36 Eeigen=-2715.5038873792646 (Hartree) NormRD= 0.0000000000959 SCF= 37 Eeigen=-2715.5038873414546 (Hartree) NormRD= 0.0000000000956 SCF= 38 Eeigen=-2715.5038873172612 (Hartree) NormRD= 0.0000000000954 SCF= 39 Eeigen=-2715.5038872931027 (Hartree) NormRD= 0.0000000000952 SCF= 40 Eeigen=-2715.5038872689715 (Hartree) NormRD= 0.0000000000950 SCF= 41 Eeigen=-2715.5038872448536 (Hartree) NormRD= 0.0000000000948 SCF= 42 Eeigen=-2715.5038872207688 (Hartree) NormRD= 0.0000000000946 SCF= 43 Eeigen=-2715.5038871967045 (Hartree) NormRD= 0.0000000000945 SCF= 44 Eeigen=-2715.5038871726574 (Hartree) NormRD= 0.0000000000943 SCF= 45 Eeigen=-2715.5038871486545 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.3244233260348 n= 2 l= 0 -115.6200194227495 n= 2 l= 1 -103.6853729646921 n= 3 l= 0 -20.2397737407836 n= 3 l= 1 -16.3423212741557 n= 3 l= 2 -9.9186569075377 n= 4 l= 0 -2.6937079052374 n= 4 l= 1 -1.6107601907384 n= 4 l= 2 -0.1002289080286 n= 5 l= 0 -0.0291403499505 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2715.5038871486545 Ekin = 4685.2737985101512 EHart = 1854.2867707366995 Exc = -129.2029023519214 Eec = -10938.0639510198198 Etot = Ekin + EHart + Exc + Eec Etot = -4527.7062841248908 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.69187177056624 l mu 0 1 -0.03521727942002 l mu 0 2 0.94359657502176 l mu 0 3 2.48491747545346 l mu 0 4 4.49324395305227 l mu 1 0 -1.60783090434355 l mu 1 1 0.19437868774522 l mu 1 2 1.24122750155041 l mu 1 3 2.85317409424938 l mu 1 4 4.94718993760078 l mu 2 0 -0.09799179854997 l mu 2 1 0.62757061556854 l mu 2 2 1.82020694143970 l mu 2 3 3.51563610147272 l mu 2 4 5.69107281247933 l mu 3 0 0.71655057238517 l mu 3 1 1.55056382208394 l mu 3 2 2.71504242558241 l mu 3 3 4.37846042319943 l mu 3 4 6.55706014122628 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5