*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pt_CA11 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pt_CA11 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type vps # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 78 max.occupied.N 6 total.electron 78.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # 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 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.15 # default=smallest_cutoff_vps local.origin.ratio 2.10 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.5 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 7.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.60 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-14670.7716186865582 (Hartree) NormRD=223142.5679120615823 SCF= 2 Eeigen=-12594.3784247955355 (Hartree) NormRD=220460.7851884551346 SCF= 3 Eeigen=-12404.0135108831619 (Hartree) NormRD=176389.0035202535801 SCF= 4 Eeigen=-12103.7050057168817 (Hartree) NormRD=55270.9058100599796 SCF= 5 Eeigen=-11545.2489533909538 (Hartree) NormRD=12553.9136571994422 SCF= 6 Eeigen=-11412.3604644197731 (Hartree) NormRD=2938.8927935152883 SCF= 7 Eeigen=-11412.7683336465652 (Hartree) NormRD=699.8161102908388 SCF= 8 Eeigen=-11416.9751831505164 (Hartree) NormRD=169.2382276305943 SCF= 9 Eeigen=-11417.8768647200905 (Hartree) NormRD= 41.3094612313078 SCF= 10 Eeigen=-11417.0711505072195 (Hartree) NormRD= 10.1415616598843 SCF= 11 Eeigen=-11416.4799812284145 (Hartree) NormRD= 2.4982809903920 SCF= 12 Eeigen=-11416.0104890399052 (Hartree) NormRD= 0.6165251714915 SCF= 13 Eeigen=-11415.7575244485834 (Hartree) NormRD= 0.1522742891207 SCF= 14 Eeigen=-11415.6025111976687 (Hartree) NormRD= 0.0376138490229 SCF= 15 Eeigen=-11415.5250607837534 (Hartree) NormRD= 0.0092898769353 SCF= 16 Eeigen=-11415.4815774022500 (Hartree) NormRD= 0.0022933007839 SCF= 17 Eeigen=-11415.4605961211091 (Hartree) NormRD= 0.0005658856623 SCF= 18 Eeigen=-11415.4493213919850 (Hartree) NormRD= 0.0001395484074 SCF= 19 Eeigen=-11415.4439956400620 (Hartree) NormRD= 0.0000343978464 SCF= 20 Eeigen=-11415.4412052509615 (Hartree) NormRD= 0.0000084737938 SCF= 21 Eeigen=-11415.4399090098213 (Hartree) NormRD= 0.0000020867249 SCF= 22 Eeigen=-11415.4392416096398 (Hartree) NormRD= 0.0000005136023 SCF= 23 Eeigen=-11415.4389356101510 (Hartree) NormRD= 0.0000001263765 SCF= 24 Eeigen=-11415.4387801342873 (Hartree) NormRD= 0.0000000310825 SCF= 25 Eeigen=-11415.4387098687894 (Hartree) NormRD= 0.0000000076432 SCF= 26 Eeigen=-11415.4386745073152 (Hartree) NormRD= 0.0000000018788 SCF= 27 Eeigen=-11415.4386588311827 (Hartree) NormRD= 0.0000000004618 SCF= 28 Eeigen=-11415.4386509965534 (Hartree) NormRD= 0.0000000001135 SCF= 29 Eeigen=-11415.4386494268219 (Hartree) NormRD= 0.0000000000668 SCF= 30 Eeigen=-11415.4386492904632 (Hartree) NormRD= 0.0000000000633 SCF= 31 Eeigen=-11415.4386492816266 (Hartree) NormRD= 0.0000000000631 SCF= 32 Eeigen=-11415.4386492765643 (Hartree) NormRD= 0.0000000000629 SCF= 33 Eeigen=-11415.4386492715312 (Hartree) NormRD= 0.0000000000628 SCF= 34 Eeigen=-11415.4386492664762 (Hartree) NormRD= 0.0000000000627 SCF= 35 Eeigen=-11415.4386492614376 (Hartree) NormRD= 0.0000000000626 SCF= 36 Eeigen=-11415.4386492564008 (Hartree) NormRD= 0.0000000000624 SCF= 37 Eeigen=-11415.4386492513804 (Hartree) NormRD= 0.0000000000623 SCF= 38 Eeigen=-11415.4386492463673 (Hartree) NormRD= 0.0000000000622 SCF= 39 Eeigen=-11415.4386492413360 (Hartree) NormRD= 0.0000000000620 SCF= 40 Eeigen=-11415.4386492363374 (Hartree) NormRD= 0.0000000000619 SCF= 41 Eeigen=-11415.4386492313224 (Hartree) NormRD= 0.0000000000618 SCF= 42 Eeigen=-11415.4386492263275 (Hartree) NormRD= 0.0000000000617 SCF= 43 Eeigen=-11415.4386492213380 (Hartree) NormRD= 0.0000000000615 SCF= 44 Eeigen=-11415.4386492163339 (Hartree) NormRD= 0.0000000000614 SCF= 45 Eeigen=-11415.4386492113608 (Hartree) NormRD= 0.0000000000613 SCF= 46 Eeigen=-11415.4386492063859 (Hartree) NormRD= 0.0000000000612 SCF= 47 Eeigen=-11415.4386492014091 (Hartree) NormRD= 0.0000000000611 SCF= 48 Eeigen=-11415.4386491964360 (Hartree) NormRD= 0.0000000000609 SCF= 49 Eeigen=-11415.4386491914829 (Hartree) NormRD= 0.0000000000608 SCF= 50 Eeigen=-11415.4386491865298 (Hartree) NormRD= 0.0000000000607 SCF= 51 Eeigen=-11415.4386491815876 (Hartree) NormRD= 0.0000000000606 SCF= 52 Eeigen=-11415.4386491766199 (Hartree) NormRD= 0.0000000000604 SCF= 53 Eeigen=-11415.4386491716668 (Hartree) NormRD= 0.0000000000603 SCF= 54 Eeigen=-11415.4386491667628 (Hartree) NormRD= 0.0000000000602 SCF= 55 Eeigen=-11415.4386491618097 (Hartree) NormRD= 0.0000000000601 SCF= 56 Eeigen=-11415.4386491569076 (Hartree) NormRD= 0.0000000000600 SCF= 57 Eeigen=-11415.4386491519726 (Hartree) NormRD= 0.0000000000598 SCF= 58 Eeigen=-11415.4386491470577 (Hartree) NormRD= 0.0000000000597 SCF= 59 Eeigen=-11415.4386491421392 (Hartree) NormRD= 0.0000000000596 SCF= 60 Eeigen=-11415.4386491372352 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -2870.8274319218372 -2870.8274319218372 n= 2 l= 0 -503.3795586346089 -503.3795586346089 n= 2 l= 1 -419.0885281036489 -482.3037201574164 n= 3 l= 0 -118.1219609972118 -118.1219609972118 n= 3 l= 1 -94.8261820492583 -108.7115575092186 n= 3 l= 2 -76.1833471076242 -79.1712297887700 n= 4 l= 0 -25.3235539698939 -25.3235539698939 n= 4 l= 1 -18.0322159032493 -21.3453194821413 n= 4 l= 2 -10.9087545606843 -11.5229944005945 n= 4 l= 3 -2.4712157842583 -2.5966738585755 n= 5 l= 0 -3.7176237373520 -3.7176237373520 n= 5 l= 1 -1.8985623416866 -2.4482566812620 n= 5 l= 2 -0.2103043883255 -0.2583522705861 n= 6 l= 0 -0.2195521784778 -0.2195521784778 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11415.4386491372352 Ekin = 21374.6743929150834 EHart = 7217.7898228069225 Exc = -349.1914507806709 Eec = -46762.0998373169787 Etot = Ekin + EHart + Exc + Eec Etot = -18518.8270723756432 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 0.5154582974 0.5154582974 L=0, dif of log deris for semi local = 98.4502094394 98.4502094394 L=1, dif of log deris for all electrons = 0.2841918391 56.8658730301 L=1, dif of log deris for semi local = 1243.4784315197 367.6657614039 L=2, dif of log deris for all electrons = 0.0194910591 0.0362418019 L=2, dif of log deris for semi local = 0.0231640842 0.0426652539 *********************************************************** ** Core electron densities for PCC ** ***********************************************************