*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cu7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 29 max.ocupied.N 4 total.electron 29.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.251 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.40000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-970.2917197108949 (Hartree) NormRD= 10.2986302209453 SCF= 2 Eeigen=-968.9173316841136 (Hartree) NormRD= 9.8636463929945 SCF= 3 Eeigen=-968.4821885153362 (Hartree) NormRD= 9.3731444254177 SCF= 4 Eeigen=-964.0856387419367 (Hartree) NormRD= 4.0583194952116 SCF= 5 Eeigen=-1008.6493342025157 (Hartree) NormRD= 7.6369628344453 SCF= 6 Eeigen=-980.3753468085177 (Hartree) NormRD= 1.2808011735349 SCF= 7 Eeigen=-965.0936476411566 (Hartree) NormRD= 0.1079845093106 SCF= 8 Eeigen=-961.3405411546471 (Hartree) NormRD= 0.0565767346300 SCF= 9 Eeigen=-960.8534907686137 (Hartree) NormRD= 0.0036719344958 SCF= 10 Eeigen=-960.8093964404571 (Hartree) NormRD= 0.0002763558915 SCF= 11 Eeigen=-960.8655418810459 (Hartree) NormRD= 0.0000241156570 SCF= 12 Eeigen=-960.8170088606342 (Hartree) NormRD= 0.0000100438444 SCF= 13 Eeigen=-960.8992171395603 (Hartree) NormRD= 0.0000165885562 SCF= 14 Eeigen=-960.8569179481784 (Hartree) NormRD= 0.0000001950633 SCF= 15 Eeigen=-960.8533910676332 (Hartree) NormRD= 0.0000000385170 SCF= 16 Eeigen=-960.8546693151873 (Hartree) NormRD= 0.0000000270176 SCF= 17 Eeigen=-960.8520488381293 (Hartree) NormRD= 0.0000000237379 SCF= 18 Eeigen=-960.8562518864076 (Hartree) NormRD= 0.0000000441406 SCF= 19 Eeigen=-960.8542191737955 (Hartree) NormRD= 0.0000000010864 SCF= 20 Eeigen=-960.8539097952968 (Hartree) NormRD= 0.0000000000612 SCF= 21 Eeigen=-960.8538731068689 (Hartree) NormRD= 0.0000000000461 SCF= 22 Eeigen=-960.8538689619205 (Hartree) NormRD= 0.0000000000427 SCF= 23 Eeigen=-960.8538687216987 (Hartree) NormRD= 0.0000000000425 SCF= 24 Eeigen=-960.8538684823145 (Hartree) NormRD= 0.0000000000423 SCF= 25 Eeigen=-960.8538682437523 (Hartree) NormRD= 0.0000000000421 SCF= 26 Eeigen=-960.8538680060170 (Hartree) NormRD= 0.0000000000419 SCF= 27 Eeigen=-960.8538677691081 (Hartree) NormRD= 0.0000000000417 SCF= 28 Eeigen=-960.8538675330147 (Hartree) NormRD= 0.0000000000415 SCF= 29 Eeigen=-960.8538672977389 (Hartree) NormRD= 0.0000000000413 SCF= 30 Eeigen=-960.8538670632793 (Hartree) NormRD= 0.0000000000411 SCF= 31 Eeigen=-960.8538668296292 (Hartree) NormRD= 0.0000000000410 SCF= 32 Eeigen=-960.8538665967853 (Hartree) NormRD= 0.0000000000408 SCF= 33 Eeigen=-960.8538663647560 (Hartree) NormRD= 0.0000000000406 SCF= 34 Eeigen=-960.8538661335112 (Hartree) NormRD= 0.0000000000404 SCF= 35 Eeigen=-960.8538659030904 (Hartree) NormRD= 0.0000000000402 SCF= 36 Eeigen=-960.8538656734580 (Hartree) NormRD= 0.0000000000401 SCF= 37 Eeigen=-960.8538654446197 (Hartree) NormRD= 0.0000000000399 SCF= 38 Eeigen=-960.8538652165711 (Hartree) NormRD= 0.0000000000397 SCF= 39 Eeigen=-960.8538649893153 (Hartree) NormRD= 0.0000000000395 SCF= 40 Eeigen=-960.8538647628523 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -324.8270608879958 n= 2 l= 0 -39.1940626541754 n= 2 l= 1 -33.9063014398695 n= 3 l= 0 -4.3818849075556 n= 3 l= 1 -2.8421736982016 n= 3 l= 2 -0.3471197270932 n= 4 l= 0 -0.2164597455667 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -960.8538647628523 Ekin = 1676.1061231748936 EHart = 713.4731527181813 Exc = -64.7376812563262 Eec = -3978.1818414859672 Etot = Ekin + EHart + Exc + Eec Etot = -1653.3402468492186 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21575586352263 l mu 0 1 0.17412537561437 l mu 0 2 0.70452977461656 l mu 0 3 1.45311383397069 l mu 0 4 2.38017798073884 l mu 1 0 -2.83628644966871 l mu 1 1 -0.02655156712418 l mu 1 2 0.30953343822265 l mu 1 3 0.87128267409673 l mu 1 4 1.65806869137573 l mu 2 0 -0.33800399126893 l mu 2 1 0.18559634323108 l mu 2 2 0.60098242914982 l mu 2 3 1.24153242313743 l mu 2 4 2.10546306610088 l mu 3 0 0.34690115279596 l mu 3 1 0.82244726825251 l mu 3 2 1.47143431046322 l mu 3 3 2.29090043279773 l mu 3 4 3.28271760305446 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5