*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cr7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 24 max.ocupied.N 4 total.electron 24.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 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 9 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 2.00000 <<< 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=-625.4027596156308 (Hartree) NormRD= 2.2450001831930 SCF= 2 Eeigen=-624.6162527213335 (Hartree) NormRD= 2.0899611910198 SCF= 3 Eeigen=-624.4123494663661 (Hartree) NormRD= 2.0243564687957 SCF= 4 Eeigen=-622.3356036517868 (Hartree) NormRD= 1.5730834668046 SCF= 5 Eeigen=-663.5919275963952 (Hartree) NormRD= 4.4873461810053 SCF= 6 Eeigen=-643.8931484451787 (Hartree) NormRD= 1.3742662596735 SCF= 7 Eeigen=-626.7798724876568 (Hartree) NormRD= 0.1112280344731 SCF= 8 Eeigen=-620.3736363582954 (Hartree) NormRD= 0.0309761639530 SCF= 9 Eeigen=-619.3665248615411 (Hartree) NormRD= 0.0099706312209 SCF= 10 Eeigen=-619.7098842247223 (Hartree) NormRD= 0.0011693552052 SCF= 11 Eeigen=-618.6840317257723 (Hartree) NormRD= 0.0023885497606 SCF= 12 Eeigen=-619.2156302212253 (Hartree) NormRD= 0.0000221147750 SCF= 13 Eeigen=-619.2505839088559 (Hartree) NormRD= 0.0000052533838 SCF= 14 Eeigen=-619.2504902608797 (Hartree) NormRD= 0.0000021376665 SCF= 15 Eeigen=-619.2446502134185 (Hartree) NormRD= 0.0000003392367 SCF= 16 Eeigen=-619.2442518135446 (Hartree) NormRD= 0.0000000389809 SCF= 17 Eeigen=-619.2411531968793 (Hartree) NormRD= 0.0000000185084 SCF= 18 Eeigen=-619.2457023123718 (Hartree) NormRD= 0.0000000653789 SCF= 19 Eeigen=-619.2437160065477 (Hartree) NormRD= 0.0000000081368 SCF= 20 Eeigen=-619.2429229731746 (Hartree) NormRD= 0.0000000006254 SCF= 21 Eeigen=-619.2426903458841 (Hartree) NormRD= 0.0000000000473 SCF= 22 Eeigen=-619.2426590320205 (Hartree) NormRD= 0.0000000000231 SCF= 23 Eeigen=-619.2426581846797 (Hartree) NormRD= 0.0000000000225 SCF= 24 Eeigen=-619.2426580566308 (Hartree) NormRD= 0.0000000000225 SCF= 25 Eeigen=-619.2426579290444 (Hartree) NormRD= 0.0000000000224 SCF= 26 Eeigen=-619.2426578019075 (Hartree) NormRD= 0.0000000000223 SCF= 27 Eeigen=-619.2426576752092 (Hartree) NormRD= 0.0000000000222 SCF= 28 Eeigen=-619.2426575489633 (Hartree) NormRD= 0.0000000000221 SCF= 29 Eeigen=-619.2426574231588 (Hartree) NormRD= 0.0000000000220 SCF= 30 Eeigen=-619.2426572978017 (Hartree) NormRD= 0.0000000000220 SCF= 31 Eeigen=-619.2426571728791 (Hartree) NormRD= 0.0000000000219 SCF= 32 Eeigen=-619.2426570483966 (Hartree) NormRD= 0.0000000000218 SCF= 33 Eeigen=-619.2426569243544 (Hartree) NormRD= 0.0000000000217 SCF= 34 Eeigen=-619.2426568007505 (Hartree) NormRD= 0.0000000000216 SCF= 35 Eeigen=-619.2426566775739 (Hartree) NormRD= 0.0000000000216 SCF= 36 Eeigen=-619.2426565548311 (Hartree) NormRD= 0.0000000000215 SCF= 37 Eeigen=-619.2426564325218 (Hartree) NormRD= 0.0000000000214 SCF= 38 Eeigen=-619.2426563106370 (Hartree) NormRD= 0.0000000000213 SCF= 39 Eeigen=-619.2426561891933 (Hartree) NormRD= 0.0000000000212 SCF= 40 Eeigen=-619.2426560681669 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -215.4533862090437 n= 2 l= 0 -24.4382312345176 n= 2 l= 1 -20.5901232892968 n= 3 l= 0 -2.6839350892316 n= 3 l= 1 -1.6559202193227 n= 3 l= 2 -0.0954889901390 n= 4 l= 0 -0.1378450001685 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -619.2426560681669 Ekin = 1056.5577684907232 EHart = 444.5916498522815 Exc = -46.5669800496403 Eec = -2503.3540651695716 Etot = Ekin + EHart + Exc + Eec Etot = -1048.7716268762072 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.68221388844464 l mu 0 1 -0.14962903100973 l mu 0 2 0.22068186641707 l mu 0 3 0.78213409176651 l mu 0 4 1.56207113526352 l mu 1 0 -1.65112559886894 l mu 1 1 -0.00090323828229 l mu 1 2 0.36415050628330 l mu 1 3 0.96486649091601 l mu 1 4 1.78835528538074 l mu 2 0 -0.09211006933808 l mu 2 1 0.19970472315482 l mu 2 2 0.64111101945138 l mu 2 3 1.30161123641245 l mu 2 4 2.18318790010316 l mu 3 0 0.33073129073408 l mu 3 1 0.80064099842820 l mu 3 2 1.43842208998249 l mu 3 3 2.24484945936759 l mu 3 4 3.22685629525516 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5