*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Po_CA13 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Po_CA13 # default=null # # Calculation type # eq.type dirac # sch|sdirac|dirac calc.type VPS # ALL|VPS|PAO xc.type LDA # LDA|GGA # # Atom # AtomSpecies 84 max.occupied.N 6 total.electron 84.0 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 1000 # default=2000 # # SCF # scf.maxIter 70 # 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 0.350 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 1.80 # 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 0.6 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 4000 # 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=-18276.7051189862395 (Hartree) NormRD=321276.0646391723421 SCF= 2 Eeigen=-15409.8190624862509 (Hartree) NormRD=326664.6767696596798 SCF= 3 Eeigen=-14934.7908647842341 (Hartree) NormRD=305997.9674157967675 SCF= 4 Eeigen=-14941.0117791441062 (Hartree) NormRD=296084.0824592016870 SCF= 5 Eeigen=-15331.5998324818374 (Hartree) NormRD=120088.2460410240310 SCF= 6 Eeigen=-14662.9970014750870 (Hartree) NormRD=46354.0231540459572 SCF= 7 Eeigen=-14016.3679765369852 (Hartree) NormRD=19617.0747664846240 SCF= 8 Eeigen=-13944.8198138939588 (Hartree) NormRD=8008.8431126300020 SCF= 9 Eeigen=-13916.4024903545123 (Hartree) NormRD=3283.6533522188738 SCF= 10 Eeigen=-13908.3314828906787 (Hartree) NormRD=1352.2608100523148 SCF= 11 Eeigen=-13907.9752487838687 (Hartree) NormRD=559.0704881613382 SCF= 12 Eeigen=-13909.6696907679561 (Hartree) NormRD=231.9286802890245 SCF= 13 Eeigen=-13911.4236667158020 (Hartree) NormRD= 96.4932909827505 SCF= 14 Eeigen=-13912.7304844422506 (Hartree) NormRD= 40.2414354836125 SCF= 15 Eeigen=-13913.5729141474130 (Hartree) NormRD= 16.8143894058423 SCF= 16 Eeigen=-13914.0641510871646 (Hartree) NormRD= 7.0362842297809 SCF= 17 Eeigen=-13914.3262059303597 (Hartree) NormRD= 2.9478889510966 SCF= 18 Eeigen=-13914.4528111560085 (Hartree) NormRD= 1.2361213368570 SCF= 19 Eeigen=-13914.5055087608653 (Hartree) NormRD= 0.5186720389341 SCF= 20 Eeigen=-13914.5209327816719 (Hartree) NormRD= 0.2177334421505 SCF= 21 Eeigen=-13914.5193746916066 (Hartree) NormRD= 0.0914308576285 SCF= 22 Eeigen=-13914.5113689920890 (Hartree) NormRD= 0.0384011031759 SCF= 23 Eeigen=-13914.5019931939678 (Hartree) NormRD= 0.0161300860951 SCF= 24 Eeigen=-13914.4934297455929 (Hartree) NormRD= 0.0067754693384 SCF= 25 Eeigen=-13914.4864111650822 (Hartree) NormRD= 0.0028459476000 SCF= 26 Eeigen=-13914.4809996326603 (Hartree) NormRD= 0.0011953082316 SCF= 27 Eeigen=-13914.4769886597860 (Hartree) NormRD= 0.0005019774407 SCF= 28 Eeigen=-13914.4740987136429 (Hartree) NormRD= 0.0002107801060 SCF= 29 Eeigen=-13914.4720554870710 (Hartree) NormRD= 0.0000884929668 SCF= 30 Eeigen=-13914.4706340093107 (Hartree) NormRD= 0.0000371464073 SCF= 31 Eeigen=-13914.4696543861246 (Hartree) NormRD= 0.0000155901258 SCF= 32 Eeigen=-13914.4689892336446 (Hartree) NormRD= 0.0000065419561 SCF= 33 Eeigen=-13914.4685393613272 (Hartree) NormRD= 0.0000027446669 SCF= 34 Eeigen=-13914.4682389053978 (Hartree) NormRD= 0.0000011513245 SCF= 35 Eeigen=-13914.4680392675436 (Hartree) NormRD= 0.0000004828730 SCF= 36 Eeigen=-13914.4679071475748 (Hartree) NormRD= 0.0000002024869 SCF= 37 Eeigen=-13914.4678200925664 (Hartree) NormRD= 0.0000000848969 SCF= 38 Eeigen=-13914.4677629843536 (Hartree) NormRD= 0.0000000355894 SCF= 39 Eeigen=-13914.4677256745217 (Hartree) NormRD= 0.0000000149171 SCF= 40 Eeigen=-13914.4677013820801 (Hartree) NormRD= 0.0000000062516 SCF= 41 Eeigen=-13914.4676856164915 (Hartree) NormRD= 0.0000000026196 SCF= 42 Eeigen=-13914.4676754171942 (Hartree) NormRD= 0.0000000010976 SCF= 43 Eeigen=-13914.4676688385061 (Hartree) NormRD= 0.0000000004598 SCF= 44 Eeigen=-13914.4676646072039 (Hartree) NormRD= 0.0000000001926 SCF= 45 Eeigen=-13914.4676633593044 (Hartree) NormRD= 0.0000000001352 SCF= 46 Eeigen=-13914.4676631588118 (Hartree) NormRD= 0.0000000001269 SCF= 47 Eeigen=-13914.4676631325801 (Hartree) NormRD= 0.0000000001258 SCF= 48 Eeigen=-13914.4676631263374 (Hartree) NormRD= 0.0000000001255 SCF= 49 Eeigen=-13914.4676631201000 (Hartree) NormRD= 0.0000000001253 SCF= 50 Eeigen=-13914.4676631138809 (Hartree) NormRD= 0.0000000001250 SCF= 51 Eeigen=-13914.4676631076618 (Hartree) NormRD= 0.0000000001248 SCF= 52 Eeigen=-13914.4676631014408 (Hartree) NormRD= 0.0000000001245 SCF= 53 Eeigen=-13914.4676630952436 (Hartree) NormRD= 0.0000000001243 SCF= 54 Eeigen=-13914.4676630890553 (Hartree) NormRD= 0.0000000001240 SCF= 55 Eeigen=-13914.4676630828781 (Hartree) NormRD= 0.0000000001238 SCF= 56 Eeigen=-13914.4676630766680 (Hartree) NormRD= 0.0000000001235 SCF= 57 Eeigen=-13914.4676630704962 (Hartree) NormRD= 0.0000000001233 SCF= 58 Eeigen=-13914.4676630643298 (Hartree) NormRD= 0.0000000001230 SCF= 59 Eeigen=-13914.4676630581798 (Hartree) NormRD= 0.0000000001228 SCF= 60 Eeigen=-13914.4676630519880 (Hartree) NormRD= 0.0000000001225 SCF= 61 Eeigen=-13914.4676630458507 (Hartree) NormRD= 0.0000000001223 SCF= 62 Eeigen=-13914.4676630396916 (Hartree) NormRD= 0.0000000001220 SCF= 63 Eeigen=-13914.4676630335725 (Hartree) NormRD= 0.0000000001218 SCF= 64 Eeigen=-13914.4676630274262 (Hartree) NormRD= 0.0000000001216 SCF= 65 Eeigen=-13914.4676630213144 (Hartree) NormRD= 0.0000000001213 SCF= 66 Eeigen=-13914.4676630151753 (Hartree) NormRD= 0.0000000001211 SCF= 67 Eeigen=-13914.4676630090671 (Hartree) NormRD= 0.0000000001208 SCF= 68 Eeigen=-13914.4676630029662 (Hartree) NormRD= 0.0000000001206 SCF= 69 Eeigen=-13914.4676629968562 (Hartree) NormRD= 0.0000000001203 SCF= 70 Eeigen=-13914.4676629907681 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -3412.1971343134837 -3412.1971343134837 n= 2 l= 0 -614.4791340352510 -614.4791340352510 n= 2 l= 1 -500.7039582814686 -590.4782322021255 n= 3 l= 0 -148.9479545426627 -148.9479545426627 n= 3 l= 1 -117.9917889258539 -138.1465720039793 n= 3 l= 2 -96.1114790109778 -100.3592542837318 n= 4 l= 0 -34.5401141867685 -34.5401141867685 n= 4 l= 1 -24.8335107784503 -29.8381634560684 n= 4 l= 2 -16.2732217443307 -17.2040511857026 n= 4 l= 3 -6.1360052061840 -6.3530637408526 n= 5 l= 0 -6.2318626839204 -6.2318626839204 n= 5 l= 1 -3.5790438292622 -4.5760510605574 n= 5 l= 2 -1.1320172935835 -1.2569386710448 n= 6 l= 0 -0.6120210540575 -0.6120210540575 n= 6 l= 1 -0.1810738121308 -0.2694092724042 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -13914.4676629907681 Ekin = 26531.1418517199600 EHart = 8569.2613270312158 Exc = -398.4854595899823 Eec = -57054.9929157224469 Etot = Ekin + EHart + Exc + Eec Etot = -22353.0751965612544 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1188.6318138926 1188.6318138926 L=0, dif of log deris for semi local = 15.2315471163 15.2315471163 L=1, dif of log deris for all electrons = 12847.2498831800 0.4714243765 L=1, dif of log deris for semi local = 9.8345902270 0.1301834045 L=2, dif of log deris for all electrons = 1.0295145796 45.4313089269 L=2, dif of log deris for semi local = 507.2876915152 123.9963890973 L=3, dif of log deris for all electrons = 0.0026425459 0.7168921424 L=3, dif of log deris for semi local = 7.7596338042 18.8013374816 *********************************************************** ** Core electron densities for PCC ** ***********************************************************