*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni7.5 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 2.251 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 0.80000 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 7.50000 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=-895.8170679232347 (Hartree) NormRD= 7.7539683517349 SCF= 2 Eeigen=-894.5781515770728 (Hartree) NormRD= 7.3916405798847 SCF= 3 Eeigen=-894.2266203006396 (Hartree) NormRD= 7.0580518872526 SCF= 4 Eeigen=-890.6632998239212 (Hartree) NormRD= 3.1070068553987 SCF= 5 Eeigen=-935.7274644866367 (Hartree) NormRD= 7.1673045463340 SCF= 6 Eeigen=-908.2762977368626 (Hartree) NormRD= 1.3301057974751 SCF= 7 Eeigen=-892.2006391840713 (Hartree) NormRD= 0.0829836459010 SCF= 8 Eeigen=-887.8722419142919 (Hartree) NormRD= 0.0385042980805 SCF= 9 Eeigen=-887.1066767291087 (Hartree) NormRD= 0.0048024214450 SCF= 10 Eeigen=-887.4852700001537 (Hartree) NormRD= 0.0005612404818 SCF= 11 Eeigen=-886.8969735775005 (Hartree) NormRD= 0.0009733113977 SCF= 12 Eeigen=-887.2430459153480 (Hartree) NormRD= 0.0000096098767 SCF= 13 Eeigen=-887.2679151969276 (Hartree) NormRD= 0.0000025991132 SCF= 14 Eeigen=-887.2723975632200 (Hartree) NormRD= 0.0000009187675 SCF= 15 Eeigen=-887.2741645765639 (Hartree) NormRD= 0.0000001411163 SCF= 16 Eeigen=-887.2768942242604 (Hartree) NormRD= 0.0000000145508 SCF= 17 Eeigen=-887.2751469940246 (Hartree) NormRD= 0.0000000141572 SCF= 18 Eeigen=-887.2789247740354 (Hartree) NormRD= 0.0000000380948 SCF= 19 Eeigen=-887.2772337625548 (Hartree) NormRD= 0.0000000025393 SCF= 20 Eeigen=-887.2767804034821 (Hartree) NormRD= 0.0000000002183 SCF= 21 Eeigen=-887.2766209380810 (Hartree) NormRD= 0.0000000000074 SCF= 22 Eeigen=-887.2766158502400 (Hartree) NormRD= 0.0000000000059 SCF= 23 Eeigen=-887.2766157762964 (Hartree) NormRD= 0.0000000000272 SCF= 24 Eeigen=-887.2766155005381 (Hartree) NormRD= 0.0000000000270 SCF= 25 Eeigen=-887.2766152256743 (Hartree) NormRD= 0.0000000000268 SCF= 26 Eeigen=-887.2766149517057 (Hartree) NormRD= 0.0000000000266 SCF= 27 Eeigen=-887.2766146786262 (Hartree) NormRD= 0.0000000000265 SCF= 28 Eeigen=-887.2766144064350 (Hartree) NormRD= 0.0000000000263 SCF= 29 Eeigen=-887.2766141351315 (Hartree) NormRD= 0.0000000000261 SCF= 30 Eeigen=-887.2766138647078 (Hartree) NormRD= 0.0000000000260 SCF= 31 Eeigen=-887.2766135951621 (Hartree) NormRD= 0.0000000000258 SCF= 32 Eeigen=-887.2766133264936 (Hartree) NormRD= 0.0000000000256 SCF= 33 Eeigen=-887.2766130587009 (Hartree) NormRD= 0.0000000000255 SCF= 34 Eeigen=-887.2766127917751 (Hartree) NormRD= 0.0000000000253 SCF= 35 Eeigen=-887.2766125257210 (Hartree) NormRD= 0.0000000000251 SCF= 36 Eeigen=-887.2766122605300 (Hartree) NormRD= 0.0000000000250 SCF= 37 Eeigen=-887.2766119961982 (Hartree) NormRD= 0.0000000000248 SCF= 38 Eeigen=-887.2766117327274 (Hartree) NormRD= 0.0000000000247 SCF= 39 Eeigen=-887.2766114701155 (Hartree) NormRD= 0.0000000000245 SCF= 40 Eeigen=-887.2766112083580 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0941742892484 n= 2 l= 0 -36.0104974613733 n= 2 l= 1 -31.0376957776697 n= 3 l= 0 -4.0522100245451 n= 3 l= 1 -2.6225436517694 n= 3 l= 2 -0.3229916720168 n= 4 l= 0 -0.2087388526275 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -887.2766112083580 Ekin = 1537.5610423693290 EHart = 651.2946219656653 Exc = -60.7707394792262 Eec = -3646.9635199341883 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8785950784202 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20809737868139 l mu 0 1 0.17992343810247 l mu 0 2 0.71588995184617 l mu 0 3 1.46594903476242 l mu 0 4 2.38481139670154 l mu 1 0 -2.61736278427377 l mu 1 1 -0.02733027104607 l mu 1 2 0.31348417610955 l mu 1 3 0.88121244646762 l mu 1 4 1.67414774934334 l mu 2 0 -0.31517296344071 l mu 2 1 0.18302302617386 l mu 2 2 0.60007089132742 l mu 2 3 1.24157491825102 l mu 2 4 2.10549997659887 l mu 3 0 0.34254894531986 l mu 3 1 0.81505627357085 l mu 3 2 1.46031181978585 l mu 3 3 2.27707164504424 l mu 3 4 3.27146277267981 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5