*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 32 max.ocupied.N 4 total.electron 32.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 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 4.10000 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 0.04000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-1248.9705069948022 (Hartree) NormRD= 10.5709734887168 SCF= 2 Eeigen=-1224.5429991083270 (Hartree) NormRD= 20.4818867970744 SCF= 3 Eeigen=-1224.5318938003618 (Hartree) NormRD= 20.4394781987289 SCF= 4 Eeigen=-1219.1090584977253 (Hartree) NormRD= 5.1339254957733 SCF= 5 Eeigen=-1218.9228999962224 (Hartree) NormRD= 0.5994186958845 SCF= 6 Eeigen=-1217.6797807596604 (Hartree) NormRD= 0.0488525421771 SCF= 7 Eeigen=-1218.3463710159583 (Hartree) NormRD= 0.0049185764614 SCF= 8 Eeigen=-1217.7022181313266 (Hartree) NormRD= 0.0007699792751 SCF= 9 Eeigen=-1218.2302975397661 (Hartree) NormRD= 0.0003764605423 SCF= 10 Eeigen=-1217.7788917209275 (Hartree) NormRD= 0.0002418029991 SCF= 11 Eeigen=-1218.1601496139242 (Hartree) NormRD= 0.0001741739236 SCF= 12 Eeigen=-1217.8370808255575 (Hartree) NormRD= 0.0001241634831 SCF= 13 Eeigen=-1218.1105694010571 (Hartree) NormRD= 0.0000892867401 SCF= 14 Eeigen=-1217.8786796191289 (Hartree) NormRD= 0.0000640744148 SCF= 15 Eeigen=-1218.0750888737427 (Hartree) NormRD= 0.0000459563110 SCF= 16 Eeigen=-1217.9087829981031 (Hartree) NormRD= 0.0000329069934 SCF= 17 Eeigen=-1218.0494538973871 (Hartree) NormRD= 0.0000235258224 SCF= 18 Eeigen=-1217.9305452218221 (Hartree) NormRD= 0.0000168557480 SCF= 19 Eeigen=-1218.0312912472491 (Hartree) NormRD= 0.0000121535541 SCF= 20 Eeigen=-1217.9456197451016 (Hartree) NormRD= 0.0000087857632 SCF= 21 Eeigen=-1218.0184501657777 (Hartree) NormRD= 0.0000063492083 SCF= 22 Eeigen=-1217.9565311000126 (Hartree) NormRD= 0.0000045887579 SCF= 23 Eeigen=-1218.0091680506114 (Hartree) NormRD= 0.0000033163994 SCF= 24 Eeigen=-1217.9644180062271 (Hartree) NormRD= 0.0000023968322 SCF= 25 Eeigen=-1218.0024601404402 (Hartree) NormRD= 0.0000017322491 SCF= 26 Eeigen=-1217.9701184283210 (Hartree) NormRD= 0.0000012519330 SCF= 27 Eeigen=-1217.9976124586228 (Hartree) NormRD= 0.0000009048021 SCF= 28 Eeigen=-1217.9742384535605 (Hartree) NormRD= 0.0000007415015 SCF= 29 Eeigen=-1217.9957974973554 (Hartree) NormRD= 0.0000005826114 SCF= 30 Eeigen=-1217.9770004497987 (Hartree) NormRD= 0.0000004239917 SCF= 31 Eeigen=-1217.9930102346136 (Hartree) NormRD= 0.0000003065672 SCF= 32 Eeigen=-1217.9794082552733 (Hartree) NormRD= 0.0000002214476 SCF= 33 Eeigen=-1217.9909710054242 (Hartree) NormRD= 0.0000001671769 SCF= 34 Eeigen=-1217.9807772743973 (Hartree) NormRD= 0.0000001243486 SCF= 35 Eeigen=-1217.9894342049388 (Hartree) NormRD= 0.0000000895122 SCF= 36 Eeigen=-1217.9820807655954 (Hartree) NormRD= 0.0000000647536 SCF= 37 Eeigen=-1217.9883323825350 (Hartree) NormRD= 0.0000000569337 SCF= 38 Eeigen=-1217.9827077080784 (Hartree) NormRD= 0.0000000363402 SCF= 39 Eeigen=-1217.9873184363412 (Hartree) NormRD= 0.0000000257163 SCF= 40 Eeigen=-1217.9833611315983 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -402.0795153213086 n= 2 l= 0 -50.3136359960060 n= 2 l= 1 -44.0198088851463 n= 3 l= 0 -6.1289043066548 n= 3 l= 1 -4.2218256449717 n= 3 l= 2 -1.0423993333762 n= 4 l= 0 -0.4127521095101 n= 4 l= 1 -0.1199725750846 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1217.9833611315983 Ekin = 2134.0990771512279 EHart = 904.3388509197733 Exc = -76.6524813445256 Eec = -5059.2320434713929 Etot = Ekin + EHart + Exc + Eec Etot = -2097.4465967449173 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.41171973089604 l mu 0 1 0.18066091206942 l mu 0 2 0.88083328967374 l mu 0 3 1.87522977653538 l mu 0 4 3.10266976963833 l mu 1 0 -0.11851111507486 l mu 1 1 0.34483331988050 l mu 1 2 1.08181625849312 l mu 1 3 2.09489409203543 l mu 1 4 3.34106392060057 l mu 2 0 -1.02754287466812 l mu 2 1 0.20873338957854 l mu 2 2 0.73987472951546 l mu 2 3 1.59561652896620 l mu 2 4 2.76527152852934 l mu 3 0 0.44143114625903 l mu 3 1 1.05243390013335 l mu 3 2 1.89115612301251 l mu 3 3 2.96307195630445 l mu 3 4 4.27241068906163 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5