*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< 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 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2862.4445815793197 (Hartree) NormRD=11172.9194515887139 SCF= 2 Eeigen=-2499.0188009131780 (Hartree) NormRD=10555.6705675790963 SCF= 3 Eeigen=-2496.7121950977412 (Hartree) NormRD=10159.1877429188771 SCF= 4 Eeigen=-2505.0263387736231 (Hartree) NormRD=2422.3264137107799 SCF= 5 Eeigen=-2209.5202186251627 (Hartree) NormRD=295.9461527116660 SCF= 6 Eeigen=-2172.4525628941351 (Hartree) NormRD= 24.1640629000635 SCF= 7 Eeigen=-2139.9360684238582 (Hartree) NormRD= 0.9706915512197 SCF= 8 Eeigen=-2155.1429946851963 (Hartree) NormRD= 0.1246791246478 SCF= 9 Eeigen=-2145.2454412199686 (Hartree) NormRD= 0.0240139417218 SCF= 10 Eeigen=-2151.5212263958920 (Hartree) NormRD= 0.0098215864947 SCF= 11 Eeigen=-2147.3755234155387 (Hartree) NormRD= 0.0039113878807 SCF= 12 Eeigen=-2150.0989237358772 (Hartree) NormRD= 0.0016924867513 SCF= 13 Eeigen=-2148.2923410610356 (Hartree) NormRD= 0.0007333796042 SCF= 14 Eeigen=-2149.4869521158630 (Hartree) NormRD= 0.0003210683292 SCF= 15 Eeigen=-2148.6943744094210 (Hartree) NormRD= 0.0001412056328 SCF= 16 Eeigen=-2149.2199273404926 (Hartree) NormRD= 0.0000622208096 SCF= 17 Eeigen=-2148.8709642821414 (Hartree) NormRD= 0.0000273974722 SCF= 18 Eeigen=-2149.1024323171432 (Hartree) NormRD= 0.0000120568813 SCF= 19 Eeigen=-2148.9488889964796 (Hartree) NormRD= 0.0000053002969 SCF= 20 Eeigen=-2149.0506390351311 (Hartree) NormRD= 0.0000023263038 SCF= 21 Eeigen=-2148.9832608745801 (Hartree) NormRD= 0.0000010233105 SCF= 22 Eeigen=-2149.0279807419206 (Hartree) NormRD= 0.0000004506893 SCF= 23 Eeigen=-2148.9982861705166 (Hartree) NormRD= 0.0000002207701 SCF= 24 Eeigen=-2149.0189736191423 (Hartree) NormRD= 0.0000001081165 SCF= 25 Eeigen=-2149.0045043223126 (Hartree) NormRD= 0.0000000487825 SCF= 26 Eeigen=-2149.0140823683100 (Hartree) NormRD= 0.0000000215196 SCF= 27 Eeigen=-2149.0075337143958 (Hartree) NormRD= 0.0000000096213 SCF= 28 Eeigen=-2149.0118958377416 (Hartree) NormRD= 0.0000000042752 SCF= 29 Eeigen=-2149.0089918102458 (Hartree) NormRD= 0.0000000018939 SCF= 30 Eeigen=-2149.0109206410921 (Hartree) NormRD= 0.0000000039408 SCF= 31 Eeigen=-2149.0105004301954 (Hartree) NormRD= 0.0000000018338 SCF= 32 Eeigen=-2149.0101329544377 (Hartree) NormRD= 0.0000000004173 SCF= 33 Eeigen=-2149.0101395059041 (Hartree) NormRD= 0.0000000000565 SCF= 34 Eeigen=-2149.0101382084604 (Hartree) NormRD= 0.0000000000306 SCF= 35 Eeigen=-2149.0101381724216 (Hartree) NormRD= 0.0000000000297 SCF= 36 Eeigen=-2149.0101381700597 (Hartree) NormRD= 0.0000000000296 SCF= 37 Eeigen=-2149.0101381676918 (Hartree) NormRD= 0.0000000000296 SCF= 38 Eeigen=-2149.0101381653449 (Hartree) NormRD= 0.0000000000295 SCF= 39 Eeigen=-2149.0101381629884 (Hartree) NormRD= 0.0000000000294 SCF= 40 Eeigen=-2149.0101381606428 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.7385795653495 n= 2 l= 0 -90.6096036589364 n= 2 l= 1 -80.9037306464392 n= 3 l= 0 -14.7970345145773 n= 3 l= 1 -11.6566825930995 n= 3 l= 2 -6.3870117647412 n= 4 l= 0 -1.9717986492477 n= 4 l= 1 -1.1719273664746 n= 4 l= 2 -0.1123973463182 n= 5 l= 0 -0.1435747041466 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2149.0101381606428 Ekin = 3698.4363218373828 EHart = 1483.0489898058236 Exc = -110.1037792350841 Eec = -8667.6072042559008 Etot = Ekin + EHart + Exc + Eec Etot = -3596.2256718477784 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.96980248041261 l mu 0 1 -0.14504353444811 l mu 0 2 0.26311084989794 l mu 0 3 0.88874470920993 l mu 0 4 1.74657013498735 l mu 1 0 -1.16867953992659 l mu 1 1 -0.00899618484121 l mu 1 2 0.40657135049720 l mu 1 3 1.06776339566619 l mu 1 4 1.95615261647429 l mu 2 0 -0.11078316342457 l mu 2 1 0.21634686553638 l mu 2 2 0.70993577162077 l mu 2 3 1.42199627357337 l mu 2 4 2.34135429747375 l mu 3 0 0.28206093660796 l mu 3 1 0.68167373583012 l mu 3 2 1.22378802759745 l mu 3 3 1.94355888311833 l mu 3 4 2.85978331252167 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5