*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Hf10.0 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 2.485 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 10.00000 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=-11405.0703595151808 (Hartree) NormRD=153797.9520925588731 SCF= 2 Eeigen=-10132.0964809780162 (Hartree) NormRD=142816.8377903777000 SCF= 3 Eeigen=-10128.7394026457205 (Hartree) NormRD=138581.5192125218746 SCF= 4 Eeigen=-10366.2384425284981 (Hartree) NormRD=46400.6410092879159 SCF= 5 Eeigen=-9484.1519276804902 (Hartree) NormRD=14759.4165200041498 SCF= 6 Eeigen=-9279.0123749708055 (Hartree) NormRD=4987.4017785628976 SCF= 7 Eeigen=-9236.2297323624280 (Hartree) NormRD=1695.0510806954328 SCF= 8 Eeigen=-9230.3712066366897 (Hartree) NormRD=581.5658416402829 SCF= 9 Eeigen=-9227.2895379479560 (Hartree) NormRD=201.4293541190320 SCF= 10 Eeigen=-9226.8524872442431 (Hartree) NormRD= 70.2619576041930 SCF= 11 Eeigen=-9227.0558780815099 (Hartree) NormRD= 24.6396791182231 SCF= 12 Eeigen=-9227.4546778541535 (Hartree) NormRD= 8.6753950554561 SCF= 13 Eeigen=-9227.7027081161723 (Hartree) NormRD= 3.0643663293991 SCF= 14 Eeigen=-9227.8206393080145 (Hartree) NormRD= 1.0849228083758 SCF= 15 Eeigen=-9227.8532129674186 (Hartree) NormRD= 0.3848325371777 SCF= 16 Eeigen=-9227.8492219736709 (Hartree) NormRD= 0.1367017876761 SCF= 17 Eeigen=-9227.8327861233702 (Hartree) NormRD= 0.0486135488595 SCF= 18 Eeigen=-9227.8154622533893 (Hartree) NormRD= 0.0173023285893 SCF= 19 Eeigen=-9227.8011915041552 (Hartree) NormRD= 0.0061620355980 SCF= 20 Eeigen=-9227.7907233719343 (Hartree) NormRD= 0.0021955631364 SCF= 21 Eeigen=-9227.7833661051245 (Hartree) NormRD= 0.0007825498369 SCF= 22 Eeigen=-9227.7784618460701 (Hartree) NormRD= 0.0002789854292 SCF= 23 Eeigen=-9227.7752773949851 (Hartree) NormRD= 0.0000994766453 SCF= 24 Eeigen=-9227.7732506675384 (Hartree) NormRD= 0.0000354736413 SCF= 25 Eeigen=-9227.7719799640799 (Hartree) NormRD= 0.0000126507500 SCF= 26 Eeigen=-9227.7711929728703 (Hartree) NormRD= 0.0000045116791 SCF= 27 Eeigen=-9227.7707103516441 (Hartree) NormRD= 0.0000016090171 SCF= 28 Eeigen=-9227.7704168560795 (Hartree) NormRD= 0.0000005738199 SCF= 29 Eeigen=-9227.7702396457062 (Hartree) NormRD= 0.0000002046336 SCF= 30 Eeigen=-9227.7701333215009 (Hartree) NormRD= 0.0000000729727 SCF= 31 Eeigen=-9227.7700698885328 (Hartree) NormRD= 0.0000000260210 SCF= 32 Eeigen=-9227.7700322412747 (Hartree) NormRD= 0.0000000092782 SCF= 33 Eeigen=-9227.7700100066431 (Hartree) NormRD= 0.0000000033081 SCF= 34 Eeigen=-9227.7699969363312 (Hartree) NormRD= 0.0000000011794 SCF= 35 Eeigen=-9227.7699892883866 (Hartree) NormRD= 0.0000000004205 SCF= 36 Eeigen=-9227.7699848337816 (Hartree) NormRD= 0.0000000001499 SCF= 37 Eeigen=-9227.7699837480050 (Hartree) NormRD= 0.0000000001034 SCF= 38 Eeigen=-9227.7699836141655 (Hartree) NormRD= 0.0000000000982 SCF= 39 Eeigen=-9227.7699836007196 (Hartree) NormRD= 0.0000000000977 SCF= 40 Eeigen=-9227.7699835955791 (Hartree) NormRD= 0.0000000000975 SCF= 41 Eeigen=-9227.7699835904114 (Hartree) NormRD= 0.0000000000973 SCF= 42 Eeigen=-9227.7699835853036 (Hartree) NormRD= 0.0000000000971 SCF= 43 Eeigen=-9227.7699835801359 (Hartree) NormRD= 0.0000000000969 SCF= 44 Eeigen=-9227.7699835750591 (Hartree) NormRD= 0.0000000000967 SCF= 45 Eeigen=-9227.7699835698750 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2383.4032705163454 n= 2 l= 0 -408.0821827681849 n= 2 l= 1 -360.0668367024238 n= 3 l= 0 -92.9584632536640 n= 3 l= 1 -78.6158470345086 n= 3 l= 2 -60.7909856523382 n= 4 l= 0 -18.6726902690610 n= 4 l= 1 -13.9496421717157 n= 4 l= 2 -7.6086887838528 n= 4 l= 3 -0.5968261139849 n= 5 l= 0 -2.4444793889968 n= 5 l= 1 -1.3186275706385 n= 5 l= 2 -0.1050024932568 n= 6 l= 0 -0.1898876787196 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -9227.7699835698750 Ekin = 16506.8158292059379 EHart = 5919.2565257692113 Exc = -299.3647802899871 Eec = -37175.7484834875431 Etot = Ekin + EHart + Exc + Eec Etot = -15049.0409088023807 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.44274837746415 l mu 0 1 -0.19278001123138 l mu 0 2 0.07102082042037 l mu 0 3 0.37289304034602 l mu 0 4 0.81106417216506 l mu 1 0 -1.31686275024241 l mu 1 1 -0.04837373471216 l mu 1 2 0.16349554825627 l mu 1 3 0.49552867010831 l mu 1 4 0.95649157752911 l mu 2 0 -0.10396307249950 l mu 2 1 0.10721073251055 l mu 2 2 0.36534064891230 l mu 2 3 0.74972711224632 l mu 2 4 1.25363407919500 l mu 3 0 -0.57602977128232 l mu 3 1 0.16750162230433 l mu 3 2 0.40898207027468 l mu 3 3 0.75722174308157 l mu 3 4 1.21841418091154 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5