*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 72 max.ocupied.N 6 total.electron 72.0000 valence.electron 26.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 6.00000 <<< 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 6.00000 num.of.partition 3000 matching.point.ratio 0.68000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-11404.9519449242289 (Hartree) NormRD=153776.6865353808098 SCF= 2 Eeigen=-10131.6386284498712 (Hartree) NormRD=142821.2091692077520 SCF= 3 Eeigen=-10128.2618677228493 (Hartree) NormRD=138576.4562565553642 SCF= 4 Eeigen=-10365.2297793529870 (Hartree) NormRD=46396.5874049967897 SCF= 5 Eeigen=-9483.0011267353402 (Hartree) NormRD=14759.9667174795231 SCF= 6 Eeigen=-9278.6230140688931 (Hartree) NormRD=4987.4304971261699 SCF= 7 Eeigen=-9235.9553801974853 (Hartree) NormRD=1695.0592649332496 SCF= 8 Eeigen=-9229.9827443566210 (Hartree) NormRD=581.5956102484688 SCF= 9 Eeigen=-9226.4507513533044 (Hartree) NormRD=201.4670108324034 SCF= 10 Eeigen=-9225.0502111370515 (Hartree) NormRD= 70.2886817860642 SCF= 11 Eeigen=-9224.0417160350589 (Hartree) NormRD= 24.6540228316051 SCF= 12 Eeigen=-9223.3613597688072 (Hartree) NormRD= 8.6825793257167 SCF= 13 Eeigen=-9222.8380703905568 (Hartree) NormRD= 3.0669996082383 SCF= 14 Eeigen=-9222.4611232966272 (Hartree) NormRD= 1.0859420744852 SCF= 15 Eeigen=-9222.1921389066010 (Hartree) NormRD= 0.3852046311763 SCF= 16 Eeigen=-9222.0087109515516 (Hartree) NormRD= 0.1368321789936 SCF= 17 Eeigen=-9221.8860339917137 (Hartree) NormRD= 0.0486578671834 SCF= 18 Eeigen=-9221.8061672688091 (Hartree) NormRD= 0.0173171096109 SCF= 19 Eeigen=-9221.7548133189466 (Hartree) NormRD= 0.0061668931875 SCF= 20 Eeigen=-9221.7223369818712 (Hartree) NormRD= 0.0021971414147 SCF= 21 Eeigen=-9221.7020635232057 (Hartree) NormRD= 0.0007830648348 SCF= 22 Eeigen=-9221.6894017510167 (Hartree) NormRD= 0.0002791515000 SCF= 23 Eeigen=-9221.6816133412540 (Hartree) NormRD= 0.0000995302600 SCF= 24 Eeigen=-9221.6768288933145 (Hartree) NormRD= 0.0000354906194 SCF= 25 Eeigen=-9221.6739173481037 (Hartree) NormRD= 0.0000126561518 SCF= 26 Eeigen=-9221.6721436897951 (Hartree) NormRD= 0.0000045133629 SCF= 27 Eeigen=-9221.6710696053196 (Hartree) NormRD= 0.0000016095292 SCF= 28 Eeigen=-9221.6704201746088 (Hartree) NormRD= 0.0000005739683 SCF= 29 Eeigen=-9221.6700287862277 (Hartree) NormRD= 0.0000002046878 SCF= 30 Eeigen=-9221.6697867417843 (Hartree) NormRD= 0.0000000729856 SCF= 31 Eeigen=-9221.6696439079096 (Hartree) NormRD= 0.0000000260235 SCF= 32 Eeigen=-9221.6695578194831 (Hartree) NormRD= 0.0000000092750 SCF= 33 Eeigen=-9221.6695131793986 (Hartree) NormRD= 0.0000000033069 SCF= 34 Eeigen=-9221.6694840041000 (Hartree) NormRD= 0.0000000011788 SCF= 35 Eeigen=-9221.6694671082714 (Hartree) NormRD= 0.0000000004202 SCF= 36 Eeigen=-9221.6694567404666 (Hartree) NormRD= 0.0000000001498 SCF= 37 Eeigen=-9221.6694541675952 (Hartree) NormRD= 0.0000000001033 SCF= 38 Eeigen=-9221.6694538468983 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-9221.6694538145584 (Hartree) NormRD= 0.0000000000977 SCF= 40 Eeigen=-9221.6694538021784 (Hartree) NormRD= 0.0000000000975 SCF= 41 Eeigen=-9221.6694537897965 (Hartree) NormRD= 0.0000000000973 SCF= 42 Eeigen=-9221.6694537774529 (Hartree) NormRD= 0.0000000000971 SCF= 43 Eeigen=-9221.6694537651074 (Hartree) NormRD= 0.0000000000969 SCF= 44 Eeigen=-9221.6694537527765 (Hartree) NormRD= 0.0000000000967 SCF= 45 Eeigen=-9221.6694537404237 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2383.2672053040587 n= 2 l= 0 -407.9851230638798 n= 2 l= 1 -359.9737679633137 n= 3 l= 0 -92.8741246037875 n= 3 l= 1 -78.5272180987120 n= 3 l= 2 -60.7092122014825 n= 4 l= 0 -18.5907229397188 n= 4 l= 1 -13.8654236995614 n= 4 l= 2 -7.5255102352844 n= 4 l= 3 -0.5162050942042 n= 5 l= 0 -2.3634916221271 n= 5 l= 1 -1.2394914486070 n= 5 l= 2 -0.0338308555688 n= 6 l= 0 -0.1154770072243 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9221.6694537404237 Ekin = 16507.5584141666041 EHart = 5924.7801634275720 Exc = -299.4531507877101 Eec = -37181.3232930345184 Etot = Ekin + EHart + Exc + Eec Etot = -15048.4378662280524 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.36182452759345 l mu 0 1 -0.11897177108297 l mu 0 2 0.54428058546264 l mu 0 3 1.59143300724626 l mu 0 4 2.99075081609951 l mu 1 0 -1.23781215553715 l mu 1 1 0.08009200068526 l mu 1 2 0.79238968680885 l mu 1 3 1.88495848914845 l mu 1 4 3.30108979127957 l mu 2 0 -0.03258012943650 l mu 2 1 0.45273763279799 l mu 2 2 1.30251368839394 l mu 2 3 2.50503486369836 l mu 2 4 4.03772841471876 l mu 3 0 -0.49516220551848 l mu 3 1 0.47501394429233 l mu 3 2 1.19978610010554 l mu 3 3 2.28288758453493 l mu 3 4 3.74988737974565 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5