*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name N_TM_PCC_GGA Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 7 max.ocupied.N 2 total.electron 7.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.500 grid.num 6000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 1 local.type Polynomial local.part.vps 2 local.cutoff 0.95000 local.origin.ratio 5.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.17000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-30.0628552217101 (Hartree) NormRD= 0.0006515775616 SCF= 2 Eeigen=-29.4910160319419 (Hartree) NormRD= 0.0534847114427 SCF= 3 Eeigen=-29.4911825850463 (Hartree) NormRD= 0.0533653510683 SCF= 4 Eeigen=-29.5656140140469 (Hartree) NormRD= 0.0133379035797 SCF= 5 Eeigen=-29.6009114677106 (Hartree) NormRD= 0.0015172581083 SCF= 6 Eeigen=-29.6127355809872 (Hartree) NormRD= 0.0000986139972 SCF= 7 Eeigen=-29.6162995970273 (Hartree) NormRD= 0.0000041376351 SCF= 8 Eeigen=-29.6168665710871 (Hartree) NormRD= 0.0000001290327 SCF= 9 Eeigen=-29.6170439964240 (Hartree) NormRD= 0.0000000029895 SCF= 10 Eeigen=-29.6170186502520 (Hartree) NormRD= 0.0000000000878 SCF= 11 Eeigen=-29.6170485507696 (Hartree) NormRD= 0.0000000000058 SCF= 12 Eeigen=-29.6170469103657 (Hartree) NormRD= 0.0000000000043 SCF= 13 Eeigen=-29.6170468899152 (Hartree) NormRD= 0.0000000000043 SCF= 14 Eeigen=-29.6170468705864 (Hartree) NormRD= 0.0000000000043 SCF= 15 Eeigen=-29.6170468502347 (Hartree) NormRD= 0.0000000000043 SCF= 16 Eeigen=-29.6170468309981 (Hartree) NormRD= 0.0000000000042 SCF= 17 Eeigen=-29.6170468109801 (Hartree) NormRD= 0.0000000000042 SCF= 18 Eeigen=-29.6170467912854 (Hartree) NormRD= 0.0000000000042 SCF= 19 Eeigen=-29.6170467716467 (Hartree) NormRD= 0.0000000000042 SCF= 20 Eeigen=-29.6170467523072 (Hartree) NormRD= 0.0000000000042 SCF= 21 Eeigen=-29.6170467322136 (Hartree) NormRD= 0.0000000000042 SCF= 22 Eeigen=-29.6170467121575 (Hartree) NormRD= 0.0000000000042 SCF= 23 Eeigen=-29.6170466923971 (Hartree) NormRD= 0.0000000000041 SCF= 24 Eeigen=-29.6170466734845 (Hartree) NormRD= 0.0000000000041 SCF= 25 Eeigen=-29.6170466538094 (Hartree) NormRD= 0.0000000000041 SCF= 26 Eeigen=-29.6170466346983 (Hartree) NormRD= 0.0000000000041 SCF= 27 Eeigen=-29.6170466156664 (Hartree) NormRD= 0.0000000000041 SCF= 28 Eeigen=-29.6170465958554 (Hartree) NormRD= 0.0000000000041 SCF= 29 Eeigen=-29.6170465760598 (Hartree) NormRD= 0.0000000000040 SCF= 30 Eeigen=-29.6170465574142 (Hartree) NormRD= 0.0000000000040 SCF= 31 Eeigen=-29.6170465379858 (Hartree) NormRD= 0.0000000000040 SCF= 32 Eeigen=-29.6170465188559 (Hartree) NormRD= 0.0000000000040 SCF= 33 Eeigen=-29.6170464997801 (Hartree) NormRD= 0.0000000000040 SCF= 34 Eeigen=-29.6170464810318 (Hartree) NormRD= 0.0000000000040 SCF= 35 Eeigen=-29.6170464614940 (Hartree) NormRD= 0.0000000000040 SCF= 36 Eeigen=-29.6170464420128 (Hartree) NormRD= 0.0000000000039 SCF= 37 Eeigen=-29.6170464228136 (Hartree) NormRD= 0.0000000000039 SCF= 38 Eeigen=-29.6170464037050 (Hartree) NormRD= 0.0000000000039 SCF= 39 Eeigen=-29.6170463853768 (Hartree) NormRD= 0.0000000000039 SCF= 40 Eeigen=-29.6170463665901 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -13.7116230510568 n= 2 l= 0 -0.6733683738531 n= 2 l= 1 -0.2823545055901 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -29.6170463665901 Ekin = 52.1855011755109 EHart = 25.7097336913315 Exc = -5.9439753829423 Eec = -125.8725504520806 Etot = Ekin + EHart + Exc + Eec Etot = -53.9212909681805 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 0.0847877258 L=0, dif of log deris for semi local = 0.1214177968 L=1, dif of log deris for all electrons = 0.0146087386 L=1, dif of log deris for semi local = 0.0266416790 *********************************************************** ** Core electron densities for PCC ** ***********************************************************