*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn7.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.80000 pcc.ratio.origin 4.00000 <<< 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=-1045.3670357854182 (Hartree) NormRD= 1.0939564348769 SCF= 2 Eeigen=-1029.1949416347481 (Hartree) NormRD= 0.0310666326464 SCF= 3 Eeigen=-1029.1855210763997 (Hartree) NormRD= 0.0310463644532 SCF= 4 Eeigen=-1022.2756330775998 (Hartree) NormRD= 0.1386055014377 SCF= 5 Eeigen=-1024.4327433781802 (Hartree) NormRD= 0.0298489580021 SCF= 6 Eeigen=-1025.6984182575807 (Hartree) NormRD= 0.0035500963503 SCF= 7 Eeigen=-1026.1902093744836 (Hartree) NormRD= 0.0002954897808 SCF= 8 Eeigen=-1026.3368932626802 (Hartree) NormRD= 0.0000371088038 SCF= 9 Eeigen=-1026.3755599973347 (Hartree) NormRD= 0.0000136301593 SCF= 10 Eeigen=-1026.3873207670440 (Hartree) NormRD= 0.0000044187651 SCF= 11 Eeigen=-1026.3900044318773 (Hartree) NormRD= 0.0000006900212 SCF= 12 Eeigen=-1026.3966406294969 (Hartree) NormRD= 0.0000000821667 SCF= 13 Eeigen=-1026.3903634697358 (Hartree) NormRD= 0.0000001636025 SCF= 14 Eeigen=-1026.3945662132048 (Hartree) NormRD= 0.0000000017907 SCF= 15 Eeigen=-1026.3948350063738 (Hartree) NormRD= 0.0000000005681 SCF= 16 Eeigen=-1026.3948908964887 (Hartree) NormRD= 0.0000000002440 SCF= 17 Eeigen=-1026.3948159379056 (Hartree) NormRD= 0.0000000001383 SCF= 18 Eeigen=-1026.3948125208924 (Hartree) NormRD= 0.0000000001242 SCF= 19 Eeigen=-1026.3948121588789 (Hartree) NormRD= 0.0000000001224 SCF= 20 Eeigen=-1026.3948121128299 (Hartree) NormRD= 0.0000000001222 SCF= 21 Eeigen=-1026.3948120669834 (Hartree) NormRD= 0.0000000001219 SCF= 22 Eeigen=-1026.3948120213556 (Hartree) NormRD= 0.0000000001217 SCF= 23 Eeigen=-1026.3948119759293 (Hartree) NormRD= 0.0000000001214 SCF= 24 Eeigen=-1026.3948119307133 (Hartree) NormRD= 0.0000000001212 SCF= 25 Eeigen=-1026.3948118857020 (Hartree) NormRD= 0.0000000001210 SCF= 26 Eeigen=-1026.3948118408848 (Hartree) NormRD= 0.0000000001207 SCF= 27 Eeigen=-1026.3948117963023 (Hartree) NormRD= 0.0000000001205 SCF= 28 Eeigen=-1026.3948117518751 (Hartree) NormRD= 0.0000000001203 SCF= 29 Eeigen=-1026.3948117076891 (Hartree) NormRD= 0.0000000001201 SCF= 30 Eeigen=-1026.3948116636980 (Hartree) NormRD= 0.0000000001198 SCF= 31 Eeigen=-1026.3948116199044 (Hartree) NormRD= 0.0000000001196 SCF= 32 Eeigen=-1026.3948115762910 (Hartree) NormRD= 0.0000000001194 SCF= 33 Eeigen=-1026.3948115329067 (Hartree) NormRD= 0.0000000001191 SCF= 34 Eeigen=-1026.3948114897012 (Hartree) NormRD= 0.0000000001189 SCF= 35 Eeigen=-1026.3948114467103 (Hartree) NormRD= 0.0000000001187 SCF= 36 Eeigen=-1026.3948114038963 (Hartree) NormRD= 0.0000000001184 SCF= 37 Eeigen=-1026.3948113612939 (Hartree) NormRD= 0.0000000001182 SCF= 38 Eeigen=-1026.3948113188815 (Hartree) NormRD= 0.0000000001180 SCF= 39 Eeigen=-1026.3948112766657 (Hartree) NormRD= 0.0000000001178 SCF= 40 Eeigen=-1026.3948112346377 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.1389268935217 n= 2 l= 0 -41.6110864078425 n= 2 l= 1 -36.7338912049624 n= 3 l= 0 -4.6246985882815 n= 3 l= 1 -3.0878263930707 n= 3 l= 2 -0.4408845462370 n= 4 l= 0 -0.2513367158367 n= 4 l= 1 -0.0548996889407 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1026.3948112346377 Ekin = 1770.3563400853511 EHart = 773.4686407426259 Exc = -68.1503518844737 Eec = -4253.4400014911389 Etot = Ekin + EHart + Exc + Eec Etot = -1777.7653725476357 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.25074114671917 l mu 0 1 0.14770599191301 l mu 0 2 0.67185441677555 l mu 0 3 1.40519273312537 l mu 0 4 2.29869961326111 l mu 1 0 -0.05392483131814 l mu 1 1 0.27995718550913 l mu 1 2 0.83175788270317 l mu 1 3 1.59088968161344 l mu 1 4 2.52969051840516 l mu 2 0 -0.43098589414000 l mu 2 1 0.16667339599946 l mu 2 2 0.58533105673277 l mu 2 3 1.23877398209403 l mu 2 4 2.12468300408315 l mu 3 0 0.33072839988164 l mu 3 1 0.81405953628909 l mu 3 2 1.49266515826601 l mu 3 3 2.37935675017787 l mu 3 4 3.47475086937404 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5