*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S_TM_PCC_GGA Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 1.76000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 100 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-231.7708512302167 (Hartree) NormRD= 0.0197736339097 SCF= 2 Eeigen=-226.6824416856303 (Hartree) NormRD= 0.4652583307845 SCF= 3 Eeigen=-226.6762266989978 (Hartree) NormRD= 0.4642626358940 SCF= 4 Eeigen=-223.7873701709721 (Hartree) NormRD= 0.1214287442279 SCF= 5 Eeigen=-223.0560376428098 (Hartree) NormRD= 0.0137755731904 SCF= 6 Eeigen=-223.1019083050097 (Hartree) NormRD= 0.0007775524520 SCF= 7 Eeigen=-223.0112491594483 (Hartree) NormRD= 0.0000364597303 SCF= 8 Eeigen=-223.0271246941694 (Hartree) NormRD= 0.0000011425184 SCF= 9 Eeigen=-223.0108325653208 (Hartree) NormRD= 0.0000002056325 SCF= 10 Eeigen=-223.0178163075583 (Hartree) NormRD= 0.0000000340274 SCF= 11 Eeigen=-223.0142793816765 (Hartree) NormRD= 0.0000000079224 SCF= 12 Eeigen=-223.0157489255575 (Hartree) NormRD= 0.0000000020275 SCF= 13 Eeigen=-223.0148839879247 (Hartree) NormRD= 0.0000000005259 SCF= 14 Eeigen=-223.0152773296228 (Hartree) NormRD= 0.0000000001297 SCF= 15 Eeigen=-223.0151669210946 (Hartree) NormRD= 0.0000000006549 SCF= 16 Eeigen=-223.0151522911549 (Hartree) NormRD= 0.0000000005549 SCF= 17 Eeigen=-223.0151436107804 (Hartree) NormRD= 0.0000000004990 SCF= 18 Eeigen=-223.0151390892468 (Hartree) NormRD= 0.0000000004708 SCF= 19 Eeigen=-223.0151369111447 (Hartree) NormRD= 0.0000000004575 SCF= 20 Eeigen=-223.0151359017571 (Hartree) NormRD= 0.0000000004514 SCF= 21 Eeigen=-223.0151354443411 (Hartree) NormRD= 0.0000000004487 SCF= 22 Eeigen=-223.0151352311708 (Hartree) NormRD= 0.0000000004474 SCF= 23 Eeigen=-223.0151350164235 (Hartree) NormRD= 0.0000000004461 SCF= 24 Eeigen=-223.0151348037813 (Hartree) NormRD= 0.0000000004448 SCF= 25 Eeigen=-223.0151345914179 (Hartree) NormRD= 0.0000000004435 SCF= 26 Eeigen=-223.0151343778675 (Hartree) NormRD= 0.0000000004423 SCF= 27 Eeigen=-223.0151341661727 (Hartree) NormRD= 0.0000000004410 SCF= 28 Eeigen=-223.0151339533096 (Hartree) NormRD= 0.0000000004397 SCF= 29 Eeigen=-223.0151337409728 (Hartree) NormRD= 0.0000000004385 SCF= 30 Eeigen=-223.0151335305498 (Hartree) NormRD= 0.0000000004372 SCF= 31 Eeigen=-223.0151333210887 (Hartree) NormRD= 0.0000000004360 SCF= 32 Eeigen=-223.0151331117206 (Hartree) NormRD= 0.0000000004347 SCF= 33 Eeigen=-223.0151329029487 (Hartree) NormRD= 0.0000000004335 SCF= 34 Eeigen=-223.0151326922445 (Hartree) NormRD= 0.0000000004322 SCF= 35 Eeigen=-223.0151324839817 (Hartree) NormRD= 0.0000000004310 SCF= 36 Eeigen=-223.0151322762064 (Hartree) NormRD= 0.0000000004298 SCF= 37 Eeigen=-223.0151320672516 (Hartree) NormRD= 0.0000000004285 SCF= 38 Eeigen=-223.0151318586851 (Hartree) NormRD= 0.0000000004273 SCF= 39 Eeigen=-223.0151316500557 (Hartree) NormRD= 0.0000000004261 SCF= 40 Eeigen=-223.0151314419509 (Hartree) NormRD= 0.0000000004249 SCF= 41 Eeigen=-223.0151312360935 (Hartree) NormRD= 0.0000000004237 SCF= 42 Eeigen=-223.0151310304297 (Hartree) NormRD= 0.0000000004224 SCF= 43 Eeigen=-223.0151308235119 (Hartree) NormRD= 0.0000000004212 SCF= 44 Eeigen=-223.0151306168229 (Hartree) NormRD= 0.0000000004200 SCF= 45 Eeigen=-223.0151304123391 (Hartree) NormRD= 0.0000000004188 SCF= 46 Eeigen=-223.0151302064841 (Hartree) NormRD= 0.0000000004176 SCF= 47 Eeigen=-223.0151300015241 (Hartree) NormRD= 0.0000000004164 SCF= 48 Eeigen=-223.0151297962220 (Hartree) NormRD= 0.0000000004152 SCF= 49 Eeigen=-223.0151295915640 (Hartree) NormRD= 0.0000000004141 SCF= 50 Eeigen=-223.0151293868317 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -85.2912793366386 n= 2 l= 0 -7.5836653434275 n= 2 l= 1 -5.8196983104550 n= 3 l= 0 -0.6267456976462 n= 3 l= 1 -0.2733896921692 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -223.0151293868317 Ekin = 388.9994119434167 EHart = 176.9178206968334 Exc = -21.4383937046099 Eec = -938.8310303532998 Etot = Ekin + EHart + Exc + Eec Etot = -394.3521914176596 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 158.4385090501 L=0, dif of log deris for semi local = 1.4116192490 L=1, dif of log deris for all electrons = 2372.0754430565 L=1, dif of log deris for semi local = 0.7806327525 *********************************************************** ** Core electron densities for PCC ** ***********************************************************