*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ag5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 47 max.ocupied.N 5 total.electron 47.0000 valence.electron 17.0000 <<< 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 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.20000 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 6.00000 <<< 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=-4460.6043095006617 (Hartree) NormRD=21613.9000485732831 SCF= 2 Eeigen=-3725.2256559742282 (Hartree) NormRD=20498.1511922343670 SCF= 3 Eeigen=-3649.9015906472991 (Hartree) NormRD=20441.4188050677258 SCF= 4 Eeigen=-3670.4001603313327 (Hartree) NormRD=6958.7867398261697 SCF= 5 Eeigen=-3372.6971203729822 (Hartree) NormRD=2133.1049745246478 SCF= 6 Eeigen=-3262.5648637129952 (Hartree) NormRD=720.2948657024918 SCF= 7 Eeigen=-3222.9474123039886 (Hartree) NormRD=247.2658793177175 SCF= 8 Eeigen=-3210.2970682182327 (Hartree) NormRD= 85.0265742060196 SCF= 9 Eeigen=-3204.0717939786459 (Hartree) NormRD= 29.4012959589012 SCF= 10 Eeigen=-3199.9217096122920 (Hartree) NormRD= 10.2262400061523 SCF= 11 Eeigen=-3197.1946988894915 (Hartree) NormRD= 3.5726185322005 SCF= 12 Eeigen=-3195.4573587099107 (Hartree) NormRD= 1.2522271616544 SCF= 13 Eeigen=-3194.3731712289928 (Hartree) NormRD= 0.4401056642089 SCF= 14 Eeigen=-3193.7066406381250 (Hartree) NormRD= 0.1549735171373 SCF= 15 Eeigen=-3193.3015035440567 (Hartree) NormRD= 0.0546600527022 SCF= 16 Eeigen=-3193.0565627414494 (Hartree) NormRD= 0.0193058406261 SCF= 17 Eeigen=-3192.9094348134263 (Hartree) NormRD= 0.0068266347086 SCF= 18 Eeigen=-3192.8213805662040 (Hartree) NormRD= 0.0024162648800 SCF= 19 Eeigen=-3192.7687632215152 (Hartree) NormRD= 0.0008559273559 SCF= 20 Eeigen=-3192.7373734486405 (Hartree) NormRD= 0.0003034090944 SCF= 21 Eeigen=-3192.7187088577766 (Hartree) NormRD= 0.0001076147331 SCF= 22 Eeigen=-3192.7075994909028 (Hartree) NormRD= 0.0000381878377 SCF= 23 Eeigen=-3192.7009947117640 (Hartree) NormRD= 0.0000135566664 SCF= 24 Eeigen=-3192.6970696807944 (Hartree) NormRD= 0.0000048142019 SCF= 25 Eeigen=-3192.6947381679915 (Hartree) NormRD= 0.0000017100642 SCF= 26 Eeigen=-3192.6933536889810 (Hartree) NormRD= 0.0000006075668 SCF= 27 Eeigen=-3192.6925318104240 (Hartree) NormRD= 0.0000002158983 SCF= 28 Eeigen=-3192.6920440392141 (Hartree) NormRD= 0.0000000767292 SCF= 29 Eeigen=-3192.6917546244813 (Hartree) NormRD= 0.0000000272718 SCF= 30 Eeigen=-3192.6915829418253 (Hartree) NormRD= 0.0000000096938 SCF= 31 Eeigen=-3192.6914811210640 (Hartree) NormRD= 0.0000000034459 SCF= 32 Eeigen=-3192.6914207467989 (Hartree) NormRD= 0.0000000012249 SCF= 33 Eeigen=-3192.6913849559091 (Hartree) NormRD= 0.0000000004354 SCF= 34 Eeigen=-3192.6913637430885 (Hartree) NormRD= 0.0000000001548 SCF= 35 Eeigen=-3192.6913582698039 (Hartree) NormRD= 0.0000000001051 SCF= 36 Eeigen=-3192.6913575729855 (Hartree) NormRD= 0.0000000000995 SCF= 37 Eeigen=-3192.6913575017197 (Hartree) NormRD= 0.0000000000989 SCF= 38 Eeigen=-3192.6913574766454 (Hartree) NormRD= 0.0000000000987 SCF= 39 Eeigen=-3192.6913574516138 (Hartree) NormRD= 0.0000000000985 SCF= 40 Eeigen=-3192.6913574266032 (Hartree) NormRD= 0.0000000000983 SCF= 41 Eeigen=-3192.6913574016185 (Hartree) NormRD= 0.0000000000981 SCF= 42 Eeigen=-3192.6913573766442 (Hartree) NormRD= 0.0000000000979 SCF= 43 Eeigen=-3192.6913573517104 (Hartree) NormRD= 0.0000000000977 SCF= 44 Eeigen=-3192.6913573268034 (Hartree) NormRD= 0.0000000000975 SCF= 45 Eeigen=-3192.6913573019233 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -928.5928693091068 n= 2 l= 0 -136.7450287312764 n= 2 l= 1 -122.8378329939246 n= 3 l= 0 -24.9778355767939 n= 3 l= 1 -20.4369462480094 n= 3 l= 2 -13.0885971767834 n= 4 l= 0 -3.4069868654138 n= 4 l= 1 -2.0891816904672 n= 4 l= 2 -0.2106599620373 n= 5 l= 0 -0.0695793541280 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3192.6913573019233 Ekin = 5523.7163043649525 EHart = 2166.8487098151581 Exc = -144.4835169786593 Eec = -12858.5290721505389 Etot = Ekin + EHart + Exc + Eec Etot = -5312.4475749490875 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.06854880898216 l mu 0 1 0.85114631777046 l mu 0 2 2.10637292554793 l mu 0 3 3.45695297614637 l mu 0 4 5.35082462417890 l mu 1 0 -2.08567475152128 l mu 1 1 0.16466067190213 l mu 1 2 1.15227319682865 l mu 1 3 2.71660883399348 l mu 1 4 4.77867727231042 l mu 2 0 -0.20747204786840 l mu 2 1 0.57850171359324 l mu 2 2 1.72924784120221 l mu 2 3 3.38672159331776 l mu 2 4 5.52756065973739 l mu 3 0 0.75204172121925 l mu 3 1 1.60699125229921 l mu 3 2 2.72958206000381 l mu 3 3 4.35320755208755 l mu 3 4 6.51260116739032 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5