*************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Sr_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sr_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 38 max.occupied.N 5 total.electron 38.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 100 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.25 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-2463.4025339549526 (Hartree) NormRD=8880.2573128206695 SCF= 2 Eeigen=-2219.3381055533828 (Hartree) NormRD=8449.8247656318144 SCF= 3 Eeigen=-2215.9465653955144 (Hartree) NormRD=8087.5544188545291 SCF= 4 Eeigen=-2208.3099195409336 (Hartree) NormRD=1972.3873197899395 SCF= 5 Eeigen=-1936.9942521152516 (Hartree) NormRD=279.2256335926605 SCF= 6 Eeigen=-1885.4225993445025 (Hartree) NormRD= 39.6107823371064 SCF= 7 Eeigen=-1889.3848634215194 (Hartree) NormRD= 5.7980667979609 SCF= 8 Eeigen=-1887.3352877349325 (Hartree) NormRD= 0.8667187285888 SCF= 9 Eeigen=-1887.3087844890240 (Hartree) NormRD= 0.1318701801678 SCF= 10 Eeigen=-1887.2386653712135 (Hartree) NormRD= 0.0202244138860 SCF= 11 Eeigen=-1887.2437274743163 (Hartree) NormRD= 0.0031239361011 SCF= 12 Eeigen=-1887.2460542693957 (Hartree) NormRD= 0.0004838219157 SCF= 13 Eeigen=-1887.2488762534033 (Hartree) NormRD= 0.0000750721885 SCF= 14 Eeigen=-1887.2503668663501 (Hartree) NormRD= 0.0000116521457 SCF= 15 Eeigen=-1887.2511713739023 (Hartree) NormRD= 0.0000018084466 SCF= 16 Eeigen=-1887.2515671128717 (Hartree) NormRD= 0.0000002805401 SCF= 17 Eeigen=-1887.2517584806978 (Hartree) NormRD= 0.0000000434959 SCF= 18 Eeigen=-1887.2518486205670 (Hartree) NormRD= 0.0000000067399 SCF= 19 Eeigen=-1887.2518905364648 (Hartree) NormRD= 0.0000000010439 SCF= 20 Eeigen=-1887.2519097878449 (Hartree) NormRD= 0.0000000001616 SCF= 21 Eeigen=-1887.2519185537035 (Hartree) NormRD= 0.0000000000250 SCF= 22 Eeigen=-1887.2519191940473 (Hartree) NormRD= 0.0000000000204 SCF= 23 Eeigen=-1887.2519192086434 (Hartree) NormRD= 0.0000000000203 SCF= 24 Eeigen=-1887.2519192146458 (Hartree) NormRD= 0.0000000000202 SCF= 25 Eeigen=-1887.2519192206444 (Hartree) NormRD= 0.0000000000202 SCF= 26 Eeigen=-1887.2519192266348 (Hartree) NormRD= 0.0000000000201 SCF= 27 Eeigen=-1887.2519192326215 (Hartree) NormRD= 0.0000000000201 SCF= 28 Eeigen=-1887.2519192385980 (Hartree) NormRD= 0.0000000000200 SCF= 29 Eeigen=-1887.2519192445789 (Hartree) NormRD= 0.0000000000200 SCF= 30 Eeigen=-1887.2519192505408 (Hartree) NormRD= 0.0000000000200 SCF= 31 Eeigen=-1887.2519192565067 (Hartree) NormRD= 0.0000000000199 SCF= 32 Eeigen=-1887.2519192624698 (Hartree) NormRD= 0.0000000000199 SCF= 33 Eeigen=-1887.2519192684197 (Hartree) NormRD= 0.0000000000198 SCF= 34 Eeigen=-1887.2519192743678 (Hartree) NormRD= 0.0000000000198 SCF= 35 Eeigen=-1887.2519192803118 (Hartree) NormRD= 0.0000000000198 SCF= 36 Eeigen=-1887.2519192862485 (Hartree) NormRD= 0.0000000000197 SCF= 37 Eeigen=-1887.2519192921802 (Hartree) NormRD= 0.0000000000197 SCF= 38 Eeigen=-1887.2519192981051 (Hartree) NormRD= 0.0000000000196 SCF= 39 Eeigen=-1887.2519193040214 (Hartree) NormRD= 0.0000000000196 SCF= 40 Eeigen=-1887.2519193099404 (Hartree) NormRD= 0.0000000000196 SCF= 41 Eeigen=-1887.2519193158505 (Hartree) NormRD= 0.0000000000195 SCF= 42 Eeigen=-1887.2519193217490 (Hartree) NormRD= 0.0000000000195 SCF= 43 Eeigen=-1887.2519193276535 (Hartree) NormRD= 0.0000000000194 SCF= 44 Eeigen=-1887.2519193335418 (Hartree) NormRD= 0.0000000000194 SCF= 45 Eeigen=-1887.2519193394344 (Hartree) NormRD= 0.0000000000194 SCF= 46 Eeigen=-1887.2519193453093 (Hartree) NormRD= 0.0000000000193 SCF= 47 Eeigen=-1887.2519193511932 (Hartree) NormRD= 0.0000000000193 SCF= 48 Eeigen=-1887.2519193570643 (Hartree) NormRD= 0.0000000000193 SCF= 49 Eeigen=-1887.2519193629323 (Hartree) NormRD= 0.0000000000192 SCF= 50 Eeigen=-1887.2519193687897 (Hartree) NormRD= 0.0000000000192 SCF= 51 Eeigen=-1887.2519193746468 (Hartree) NormRD= 0.0000000000191 SCF= 52 Eeigen=-1887.2519193804965 (Hartree) NormRD= 0.0000000000191 SCF= 53 Eeigen=-1887.2519193863379 (Hartree) NormRD= 0.0000000000191 SCF= 54 Eeigen=-1887.2519193921808 (Hartree) NormRD= 0.0000000000190 SCF= 55 Eeigen=-1887.2519193980193 (Hartree) NormRD= 0.0000000000190 SCF= 56 Eeigen=-1887.2519194038402 (Hartree) NormRD= 0.0000000000189 SCF= 57 Eeigen=-1887.2519194096676 (Hartree) NormRD= 0.0000000000189 SCF= 58 Eeigen=-1887.2519194154802 (Hartree) NormRD= 0.0000000000189 SCF= 59 Eeigen=-1887.2519194212962 (Hartree) NormRD= 0.0000000000188 SCF= 60 Eeigen=-1887.2519194271040 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -584.1906205057592 -584.1906205057592 n= 2 l= 0 -79.0620453358399 -79.0620453358399 n= 2 l= 1 -69.4843606111321 -71.9895282190441 n= 3 l= 0 -12.1967255795402 -12.1967255795402 n= 3 l= 1 -9.2471694248936 -9.6318593682008 n= 3 l= 2 -4.6634508576579 -4.7305303554747 n= 4 l= 0 -1.4978767727899 -1.4978767727899 n= 4 l= 1 -0.8219294673927 -0.8651476948875 n= 5 l= 0 -0.1337463084651 -0.1337463084651 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1887.2519194271040 Ekin = 3279.2214104628933 EHart = 1324.7080195562203 Exc = -101.5167805973049 Eec = -7681.3497226922973 Etot = Ekin + EHart + Exc + Eec Etot = -3178.9370732704888 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 40227.3328124593 40227.3328124593 L=0, dif of log deris for semi local = 34788.9783464270 34788.9783464270 L=1, dif of log deris for all electrons = 48.2930378760 9.9272124922 L=1, dif of log deris for semi local = 2810.5028306672 4326.3607229891 L=2, dif of log deris for all electrons = 0.1640574222 0.0891133227 L=2, dif of log deris for semi local = 0.3250424510 0.1214381918 L=3, dif of log deris for all electrons = 17.7191288781 16.6718229560 L=3, dif of log deris for semi local = 4.9791687181 4.5316358043 *********************************************************** ** Core electron densities for PCC ** ***********************************************************