*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ge7.5 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 2.251 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 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 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=-1248.9907769757490 (Hartree) NormRD= 10.5560867701006 SCF= 2 Eeigen=-1224.5726233985527 (Hartree) NormRD= 20.4711717977362 SCF= 3 Eeigen=-1224.5614870419656 (Hartree) NormRD= 20.4288484935970 SCF= 4 Eeigen=-1219.5458120812821 (Hartree) NormRD= 5.1189131464327 SCF= 5 Eeigen=-1219.4668897551046 (Hartree) NormRD= 0.5960268259158 SCF= 6 Eeigen=-1218.2869227699730 (Hartree) NormRD= 0.0485820084524 SCF= 7 Eeigen=-1218.9373125903146 (Hartree) NormRD= 0.0048401743045 SCF= 8 Eeigen=-1218.3128550806434 (Hartree) NormRD= 0.0007348126726 SCF= 9 Eeigen=-1218.8271887244648 (Hartree) NormRD= 0.0003521595716 SCF= 10 Eeigen=-1218.3868843879802 (Hartree) NormRD= 0.0002256624348 SCF= 11 Eeigen=-1218.7597856021580 (Hartree) NormRD= 0.0001636286149 SCF= 12 Eeigen=-1218.4427819214120 (Hartree) NormRD= 0.0001172538461 SCF= 13 Eeigen=-1218.7117579618723 (Hartree) NormRD= 0.0000847085611 SCF= 14 Eeigen=-1218.4831594582274 (Hartree) NormRD= 0.0000612121602 SCF= 15 Eeigen=-1218.6776013253300 (Hartree) NormRD= 0.0000442933307 SCF= 16 Eeigen=-1218.5122198322729 (Hartree) NormRD= 0.0000320138160 SCF= 17 Eeigen=-1218.6527859713281 (Hartree) NormRD= 0.0000231222467 SCF= 18 Eeigen=-1218.5333385296442 (Hartree) NormRD= 0.0000166823959 SCF= 19 Eeigen=-1218.6347656283631 (Hartree) NormRD= 0.0000120221170 SCF= 20 Eeigen=-1218.5486813181160 (Hartree) NormRD= 0.0000086513314 SCF= 21 Eeigen=-1218.6216783366212 (Hartree) NormRD= 0.0000062153330 SCF= 22 Eeigen=-1218.5598272157290 (Hartree) NormRD= 0.0000044563610 SCF= 23 Eeigen=-1218.6121732513229 (Hartree) NormRD= 0.0000031876891 SCF= 24 Eeigen=-1218.5679239537237 (Hartree) NormRD= 0.0000022737821 SCF= 25 Eeigen=-1218.6052696524612 (Hartree) NormRD= 0.0000016390194 SCF= 26 Eeigen=-1218.5734378351631 (Hartree) NormRD= 0.0000011910813 SCF= 27 Eeigen=-1218.6005641073202 (Hartree) NormRD= 0.0000008644995 SCF= 28 Eeigen=-1218.5774541174494 (Hartree) NormRD= 0.0000006922773 SCF= 29 Eeigen=-1218.5985971461650 (Hartree) NormRD= 0.0000005389030 SCF= 30 Eeigen=-1218.5802036642365 (Hartree) NormRD= 0.0000003954980 SCF= 31 Eeigen=-1218.5958476517676 (Hartree) NormRD= 0.0000002871613 SCF= 32 Eeigen=-1218.5825185389308 (Hartree) NormRD= 0.0000002086169 SCF= 33 Eeigen=-1218.5938790081816 (Hartree) NormRD= 0.0000001586042 SCF= 34 Eeigen=-1218.5838123816061 (Hartree) NormRD= 0.0000001187839 SCF= 35 Eeigen=-1218.5923776438951 (Hartree) NormRD= 0.0000000935908 SCF= 36 Eeigen=-1218.5847900316878 (Hartree) NormRD= 0.0000000682282 SCF= 37 Eeigen=-1218.5912766913837 (Hartree) NormRD= 0.0000000494506 SCF= 38 Eeigen=-1218.5857444044450 (Hartree) NormRD= 0.0000000359374 SCF= 39 Eeigen=-1218.5904590364960 (Hartree) NormRD= 0.0000000260992 SCF= 40 Eeigen=-1218.5864406530529 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -402.1024444024546 n= 2 l= 0 -50.3331877222369 n= 2 l= 1 -44.0392900487494 n= 3 l= 0 -6.1478319501895 n= 3 l= 1 -4.2408936688558 n= 3 l= 2 -1.0609700904168 n= 4 l= 0 -0.4270424531757 n= 4 l= 1 -0.1373121935704 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1218.5864406530529 Ekin = 2134.0120845284646 EHart = 903.7657827856641 Exc = -76.6329512075425 Eec = -5058.6274289797429 Etot = Ekin + EHart + Exc + Eec Etot = -2097.4825128731568 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.42600140444896 l mu 0 1 0.09177742197192 l mu 0 2 0.58601311375957 l mu 0 3 1.31235420085690 l mu 0 4 2.23738314023871 l mu 1 0 -0.13598566529039 l mu 1 1 0.21732472604934 l mu 1 2 0.74723059850323 l mu 1 3 1.49403608526824 l mu 1 4 2.43205562994071 l mu 2 0 -1.04605996279351 l mu 2 1 0.14831075998022 l mu 2 2 0.52642138804221 l mu 2 3 1.14066936143728 l mu 2 4 1.98510325516151 l mu 3 0 0.33054466216117 l mu 3 1 0.78858311302671 l mu 3 2 1.41910827297918 l mu 3 3 2.22465675623484 l mu 3 4 3.20699178509681 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5