*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 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 0.80000 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 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.05000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-895.8130061788247 (Hartree) NormRD= 7.7582535642374 SCF= 2 Eeigen=-894.5741325164487 (Hartree) NormRD= 7.3955453006716 SCF= 3 Eeigen=-894.2194314119603 (Hartree) NormRD= 7.0620503857357 SCF= 4 Eeigen=-890.6222980042238 (Hartree) NormRD= 3.1435109435852 SCF= 5 Eeigen=-932.0991406363156 (Hartree) NormRD= 5.2988696655317 SCF= 6 Eeigen=-913.5601209371338 (Hartree) NormRD= 1.8602219075845 SCF= 7 Eeigen=-883.7478225499983 (Hartree) NormRD= 0.8046348156048 SCF= 8 Eeigen=-907.1317828075953 (Hartree) NormRD= 1.6875498886214 SCF= 9 Eeigen=-893.1426505259819 (Hartree) NormRD= 0.1377296393505 SCF= 10 Eeigen=-888.0810330842537 (Hartree) NormRD= 0.0065686896275 SCF= 11 Eeigen=-887.2016581354849 (Hartree) NormRD= 0.0041325522424 SCF= 12 Eeigen=-887.0192415606776 (Hartree) NormRD= 0.0000961489430 SCF= 13 Eeigen=-887.2398275621300 (Hartree) NormRD= 0.0000892872320 SCF= 14 Eeigen=-886.9370683220468 (Hartree) NormRD= 0.0002652760550 SCF= 15 Eeigen=-887.0668684732458 (Hartree) NormRD= 0.0000286795885 SCF= 16 Eeigen=-887.1147554122356 (Hartree) NormRD= 0.0000018139918 SCF= 17 Eeigen=-887.1276537965758 (Hartree) NormRD= 0.0000000850326 SCF= 18 Eeigen=-887.1304883112647 (Hartree) NormRD= 0.0000000116470 SCF= 19 Eeigen=-887.1315441459221 (Hartree) NormRD= 0.0000000032286 SCF= 20 Eeigen=-887.1314701633034 (Hartree) NormRD= 0.0000000009643 SCF= 21 Eeigen=-887.1315970537596 (Hartree) NormRD= 0.0000000001904 SCF= 22 Eeigen=-887.1316076250951 (Hartree) NormRD= 0.0000000000492 SCF= 23 Eeigen=-887.1316221207583 (Hartree) NormRD= 0.0000000000366 SCF= 24 Eeigen=-887.1316226538770 (Hartree) NormRD= 0.0000000000361 SCF= 25 Eeigen=-887.1316227546972 (Hartree) NormRD= 0.0000000000360 SCF= 26 Eeigen=-887.1316228552959 (Hartree) NormRD= 0.0000000000359 SCF= 27 Eeigen=-887.1316229556733 (Hartree) NormRD= 0.0000000000359 SCF= 28 Eeigen=-887.1316230558377 (Hartree) NormRD= 0.0000000000358 SCF= 29 Eeigen=-887.1316231557814 (Hartree) NormRD= 0.0000000000357 SCF= 30 Eeigen=-887.1316232555042 (Hartree) NormRD= 0.0000000000356 SCF= 31 Eeigen=-887.1316233550117 (Hartree) NormRD= 0.0000000000355 SCF= 32 Eeigen=-887.1316234543034 (Hartree) NormRD= 0.0000000000354 SCF= 33 Eeigen=-887.1316235533807 (Hartree) NormRD= 0.0000000000353 SCF= 34 Eeigen=-887.1316236522439 (Hartree) NormRD= 0.0000000000353 SCF= 35 Eeigen=-887.1316237508878 (Hartree) NormRD= 0.0000000000352 SCF= 36 Eeigen=-887.1316238493214 (Hartree) NormRD= 0.0000000000351 SCF= 37 Eeigen=-887.1316239475433 (Hartree) NormRD= 0.0000000000350 SCF= 38 Eeigen=-887.1316240455550 (Hartree) NormRD= 0.0000000000349 SCF= 39 Eeigen=-887.1316241433454 (Hartree) NormRD= 0.0000000000348 SCF= 40 Eeigen=-887.1316242409323 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0877216199887 n= 2 l= 0 -36.0053007633962 n= 2 l= 1 -31.0325343169570 n= 3 l= 0 -4.0470863892964 n= 3 l= 1 -2.6173687114205 n= 3 l= 2 -0.3180526882813 n= 4 l= 0 -0.2037835095271 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -887.1316242409323 Ekin = 1537.5879118539178 EHart = 651.4298488988305 Exc = -60.7756709460789 Eec = -3647.1096241488035 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8675343421341 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20312720239814 l mu 0 1 0.23150651619245 l mu 0 2 0.86138777924454 l mu 0 3 1.72740315571039 l mu 0 4 2.76724332363617 l mu 1 0 -2.61214926308731 l mu 1 1 -0.01706893260404 l mu 1 2 0.38166851505411 l mu 1 3 1.04764933280683 l mu 1 4 1.97259186197491 l mu 2 0 -0.31022861556626 l mu 2 1 0.21516792193527 l mu 2 2 0.70414319342745 l mu 2 3 1.45379054571126 l mu 2 4 2.46262896805590 l mu 3 0 0.39337183226439 l mu 3 1 0.93674874396210 l mu 3 2 1.67608770916323 l mu 3 3 2.61286736470559 l mu 3 4 3.75777935496282 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5