*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.15000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-198.3668276857227 (Hartree) NormRD= 0.1255763042506 SCF= 2 Eeigen=-198.2445823343415 (Hartree) NormRD= 0.1002378411298 SCF= 3 Eeigen=-198.2138366764644 (Hartree) NormRD= 0.0990204966960 SCF= 4 Eeigen=-195.7056383930031 (Hartree) NormRD= 0.0265509274310 SCF= 5 Eeigen=-194.3832174279941 (Hartree) NormRD= 0.0046397583263 SCF= 6 Eeigen=-194.0737905269415 (Hartree) NormRD= 0.0004743963787 SCF= 7 Eeigen=-193.9976730107363 (Hartree) NormRD= 0.0000275639562 SCF= 8 Eeigen=-193.9712084715438 (Hartree) NormRD= 0.0000009009465 SCF= 9 Eeigen=-193.9680941899921 (Hartree) NormRD= 0.0000000360449 SCF= 10 Eeigen=-193.9674138754188 (Hartree) NormRD= 0.0000000023344 SCF= 11 Eeigen=-193.9666963990049 (Hartree) NormRD= 0.0000000002661 SCF= 12 Eeigen=-193.9668009724853 (Hartree) NormRD= 0.0000000000203 SCF= 13 Eeigen=-193.9667826121531 (Hartree) NormRD= 0.0000000000095 SCF= 14 Eeigen=-193.9667823231250 (Hartree) NormRD= 0.0000000000093 SCF= 15 Eeigen=-193.9667822565668 (Hartree) NormRD= 0.0000000000093 SCF= 16 Eeigen=-193.9667821901154 (Hartree) NormRD= 0.0000000000093 SCF= 17 Eeigen=-193.9667821237681 (Hartree) NormRD= 0.0000000000092 SCF= 18 Eeigen=-193.9667820575260 (Hartree) NormRD= 0.0000000000092 SCF= 19 Eeigen=-193.9667819913923 (Hartree) NormRD= 0.0000000000092 SCF= 20 Eeigen=-193.9667819253606 (Hartree) NormRD= 0.0000000000092 SCF= 21 Eeigen=-193.9667818594346 (Hartree) NormRD= 0.0000000000091 SCF= 22 Eeigen=-193.9667817936143 (Hartree) NormRD= 0.0000000000091 SCF= 23 Eeigen=-193.9667817278993 (Hartree) NormRD= 0.0000000000091 SCF= 24 Eeigen=-193.9667816622886 (Hartree) NormRD= 0.0000000000090 SCF= 25 Eeigen=-193.9667815967809 (Hartree) NormRD= 0.0000000000090 SCF= 26 Eeigen=-193.9667815313781 (Hartree) NormRD= 0.0000000000090 SCF= 27 Eeigen=-193.9667814660687 (Hartree) NormRD= 0.0000000000089 SCF= 28 Eeigen=-193.9667814008843 (Hartree) NormRD= 0.0000000000089 SCF= 29 Eeigen=-193.9667813357946 (Hartree) NormRD= 0.0000000000089 SCF= 30 Eeigen=-193.9667812708070 (Hartree) NormRD= 0.0000000000089 SCF= 31 Eeigen=-193.9667812059207 (Hartree) NormRD= 0.0000000000088 SCF= 32 Eeigen=-193.9667811411396 (Hartree) NormRD= 0.0000000000088 SCF= 33 Eeigen=-193.9667810764632 (Hartree) NormRD= 0.0000000000088 SCF= 34 Eeigen=-193.9667810118869 (Hartree) NormRD= 0.0000000000087 SCF= 35 Eeigen=-193.9667809474143 (Hartree) NormRD= 0.0000000000087 SCF= 36 Eeigen=-193.9667808830450 (Hartree) NormRD= 0.0000000000087 SCF= 37 Eeigen=-193.9667808187762 (Hartree) NormRD= 0.0000000000087 SCF= 38 Eeigen=-193.9667807546136 (Hartree) NormRD= 0.0000000000086 SCF= 39 Eeigen=-193.9667806905479 (Hartree) NormRD= 0.0000000000086 SCF= 40 Eeigen=-193.9667806265857 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.2756807879236 n= 2 l= 0 -6.3297086007289 n= 2 l= 1 -4.5409764132418 n= 3 l= 0 -0.4887671339555 n= 3 l= 1 -0.1775363673063 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.9667806265857 Ekin = 341.3498077222815 EHart = 154.0382927360213 Exc = -21.8921603773080 Eec = -814.4608009723161 Etot = Ekin + EHart + Exc + Eec Etot = -340.9648608913213 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.48781856755322 l mu 0 1 0.21117800826516 l mu 0 2 1.01488143722986 l mu 0 3 2.14739989178027 l mu 0 4 3.53331586469692 l mu 1 0 -0.17603361098595 l mu 1 1 0.36662583984014 l mu 1 2 1.19443956235293 l mu 1 3 2.33962437751532 l mu 1 4 3.76716660689036 l mu 2 0 0.19593487481047 l mu 2 1 0.66746162850893 l mu 2 2 1.47429264325239 l mu 2 3 2.61456321603006 l mu 2 4 4.09161473530799 l mu 3 0 0.53312503590555 l mu 3 1 1.27015359109932 l mu 3 2 2.31461889116852 l mu 3 3 3.68741736635313 l mu 3 4 5.38818858399689 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5