*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni4.0 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 1.792 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 4.00000 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=-895.7626547216338 (Hartree) NormRD= 7.9729581552374 SCF= 2 Eeigen=-894.5171096380527 (Hartree) NormRD= 7.5982172347945 SCF= 3 Eeigen=-894.0079724836305 (Hartree) NormRD= 7.2530574413462 SCF= 4 Eeigen=-888.9166009394085 (Hartree) NormRD= 4.7074473689920 SCF= 5 Eeigen=-948.9727726425200 (Hartree) NormRD= 11.9808444692383 SCF= 6 Eeigen=-924.6953802781568 (Hartree) NormRD= 4.0252797003063 SCF= 7 Eeigen=-892.8937994193043 (Hartree) NormRD= 0.2546822116166 SCF= 8 Eeigen=-884.2302293492314 (Hartree) NormRD= 0.1275681245116 SCF= 9 Eeigen=-882.1975243130775 (Hartree) NormRD= 0.0044494595476 SCF= 10 Eeigen=-882.0768426115064 (Hartree) NormRD= 0.0003580469459 SCF= 11 Eeigen=-881.5296469468641 (Hartree) NormRD= 0.0005243452289 SCF= 12 Eeigen=-881.7934822411322 (Hartree) NormRD= 0.0000009299737 SCF= 13 Eeigen=-881.7911118072540 (Hartree) NormRD= 0.0000003580879 SCF= 14 Eeigen=-881.7897075697174 (Hartree) NormRD= 0.0000001396536 SCF= 15 Eeigen=-881.7828736590853 (Hartree) NormRD= 0.0000000509130 SCF= 16 Eeigen=-881.7889446164855 (Hartree) NormRD= 0.0000001034973 SCF= 17 Eeigen=-881.7858615377650 (Hartree) NormRD= 0.0000000038478 SCF= 18 Eeigen=-881.7852395910626 (Hartree) NormRD= 0.0000000001238 SCF= 19 Eeigen=-881.7851311200114 (Hartree) NormRD= 0.0000000000153 SCF= 20 Eeigen=-881.7851289073122 (Hartree) NormRD= 0.0000000000140 SCF= 21 Eeigen=-881.7851288493996 (Hartree) NormRD= 0.0000000000140 SCF= 22 Eeigen=-881.7851287916184 (Hartree) NormRD= 0.0000000000140 SCF= 23 Eeigen=-881.7851287339736 (Hartree) NormRD= 0.0000000000139 SCF= 24 Eeigen=-881.7851286764605 (Hartree) NormRD= 0.0000000000139 SCF= 25 Eeigen=-881.7851286190878 (Hartree) NormRD= 0.0000000000139 SCF= 26 Eeigen=-881.7851285618425 (Hartree) NormRD= 0.0000000000138 SCF= 27 Eeigen=-881.7851285047320 (Hartree) NormRD= 0.0000000000138 SCF= 28 Eeigen=-881.7851284477524 (Hartree) NormRD= 0.0000000000138 SCF= 29 Eeigen=-881.7851283909058 (Hartree) NormRD= 0.0000000000137 SCF= 30 Eeigen=-881.7851283341940 (Hartree) NormRD= 0.0000000000137 SCF= 31 Eeigen=-881.7851282776090 (Hartree) NormRD= 0.0000000000137 SCF= 32 Eeigen=-881.7851282211618 (Hartree) NormRD= 0.0000000000137 SCF= 33 Eeigen=-881.7851281648411 (Hartree) NormRD= 0.0000000000136 SCF= 34 Eeigen=-881.7851281086495 (Hartree) NormRD= 0.0000000000136 SCF= 35 Eeigen=-881.7851280525891 (Hartree) NormRD= 0.0000000000136 SCF= 36 Eeigen=-881.7851279966609 (Hartree) NormRD= 0.0000000000135 SCF= 37 Eeigen=-881.7851279408616 (Hartree) NormRD= 0.0000000000135 SCF= 38 Eeigen=-881.7851278851927 (Hartree) NormRD= 0.0000000000135 SCF= 39 Eeigen=-881.7851278296488 (Hartree) NormRD= 0.0000000000134 SCF= 40 Eeigen=-881.7851277742353 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -300.8785282301068 n= 2 l= 0 -35.8116199597934 n= 2 l= 1 -30.8385652959196 n= 3 l= 0 -3.8614945037570 n= 3 l= 1 -2.4328289420172 n= 3 l= 2 -0.1411272517728 n= 4 l= 0 0.0377705274414 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -881.7851277742353 Ekin = 1539.0065610221652 EHart = 656.4535964953377 Exc = -60.9953244343877 Eec = -3652.9452523315172 Etot = Ekin + EHart + Exc + Eec Etot = -1518.4804192484019 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.03920379360717 l mu 0 1 1.50230862775986 l mu 0 2 3.46810703460859 l mu 0 3 5.75367589038339 l mu 0 4 8.74556660040743 l mu 1 0 -2.42764330656279 l mu 1 1 0.33873117609584 l mu 1 2 1.90041985584000 l mu 1 3 4.33395938564374 l mu 1 4 7.53776558708492 l mu 2 0 -0.13343728137682 l mu 2 1 0.92876918393453 l mu 2 2 2.78923659502353 l mu 2 3 5.55735030044831 l mu 2 4 9.07259623732239 l mu 3 0 1.27334957803675 l mu 3 1 2.93577260160726 l mu 3 2 5.23781105421207 l mu 3 3 8.32699408489536 l mu 3 4 12.22155625073273 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5