*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 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 0.70000 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 3.40000 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 0.02000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-1051.8258554799766 (Hartree) NormRD= 11.0768952415561 SCF= 2 Eeigen=-1046.0115532558370 (Hartree) NormRD= 12.6109082146824 SCF= 3 Eeigen=-1045.9911775747551 (Hartree) NormRD= 12.5840815863915 SCF= 4 Eeigen=-1036.4825956651132 (Hartree) NormRD= 3.3312890460420 SCF= 5 Eeigen=-1041.2363774289638 (Hartree) NormRD= 0.5014379481507 SCF= 6 Eeigen=-1032.4095942948172 (Hartree) NormRD= 0.2462880117075 SCF= 7 Eeigen=-1045.7150459408101 (Hartree) NormRD= 0.4843527368225 SCF= 8 Eeigen=-1039.2069186676667 (Hartree) NormRD= 0.0262844721078 SCF= 9 Eeigen=-1037.5177023952649 (Hartree) NormRD= 0.0011225613807 SCF= 10 Eeigen=-1037.2703381382960 (Hartree) NormRD= 0.0004983752870 SCF= 11 Eeigen=-1037.2211618084946 (Hartree) NormRD= 0.0001383500728 SCF= 12 Eeigen=-1037.2411169322513 (Hartree) NormRD= 0.0000169195094 SCF= 13 Eeigen=-1037.2003540967958 (Hartree) NormRD= 0.0000060192486 SCF= 14 Eeigen=-1037.2617457436638 (Hartree) NormRD= 0.0000110246244 SCF= 15 Eeigen=-1037.2292250823321 (Hartree) NormRD= 0.0000002038435 SCF= 16 Eeigen=-1037.2254998708956 (Hartree) NormRD= 0.0000000347609 SCF= 17 Eeigen=-1037.2259971461399 (Hartree) NormRD= 0.0000000204281 SCF= 18 Eeigen=-1037.2239731824311 (Hartree) NormRD= 0.0000000130112 SCF= 19 Eeigen=-1037.2270131239172 (Hartree) NormRD= 0.0000000270009 SCF= 20 Eeigen=-1037.2255249044742 (Hartree) NormRD= 0.0000000009690 SCF= 21 Eeigen=-1037.2252442092802 (Hartree) NormRD= 0.0000000000634 SCF= 22 Eeigen=-1037.2252023315566 (Hartree) NormRD= 0.0000000000610 SCF= 23 Eeigen=-1037.2251972784015 (Hartree) NormRD= 0.0000000000561 SCF= 24 Eeigen=-1037.2251969474878 (Hartree) NormRD= 0.0000000000557 SCF= 25 Eeigen=-1037.2251966177100 (Hartree) NormRD= 0.0000000000554 SCF= 26 Eeigen=-1037.2251962890518 (Hartree) NormRD= 0.0000000000551 SCF= 27 Eeigen=-1037.2251959615196 (Hartree) NormRD= 0.0000000000548 SCF= 28 Eeigen=-1037.2251956350990 (Hartree) NormRD= 0.0000000000545 SCF= 29 Eeigen=-1037.2251953097934 (Hartree) NormRD= 0.0000000000542 SCF= 30 Eeigen=-1037.2251949855988 (Hartree) NormRD= 0.0000000000539 SCF= 31 Eeigen=-1037.2251946625101 (Hartree) NormRD= 0.0000000000536 SCF= 32 Eeigen=-1037.2251943405170 (Hartree) NormRD= 0.0000000000533 SCF= 33 Eeigen=-1037.2251940196231 (Hartree) NormRD= 0.0000000000530 SCF= 34 Eeigen=-1037.2251936998350 (Hartree) NormRD= 0.0000000000527 SCF= 35 Eeigen=-1037.2251933811140 (Hartree) NormRD= 0.0000000000524 SCF= 36 Eeigen=-1037.2251930634934 (Hartree) NormRD= 0.0000000000522 SCF= 37 Eeigen=-1037.2251927469513 (Hartree) NormRD= 0.0000000000519 SCF= 38 Eeigen=-1037.2251924314849 (Hartree) NormRD= 0.0000000000516 SCF= 39 Eeigen=-1037.2251921170973 (Hartree) NormRD= 0.0000000000513 SCF= 40 Eeigen=-1037.2251918037773 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -349.3850130202381 n= 2 l= 0 -42.5038583032688 n= 2 l= 1 -36.8989559351508 n= 3 l= 0 -4.7235711876245 n= 3 l= 1 -3.0706510776546 n= 3 l= 2 -0.3730120697278 n= 4 l= 0 -0.2262720037022 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1037.2251918037773 Ekin = 1821.1998207284512 EHart = 779.6487920120151 Exc = -68.8472649717543 Eec = -4326.5472748533866 Etot = Ekin + EHart + Exc + Eec Etot = -1794.5459270846745 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22559453696259 l mu 0 1 0.13321668893124 l mu 0 2 0.58305647296705 l mu 0 3 1.22932018464090 l mu 0 4 2.04325855890395 l mu 1 0 -3.06436995669156 l mu 1 1 -0.03174124976321 l mu 1 2 0.25602808439493 l mu 1 3 0.73534871010471 l mu 1 4 1.41161883084815 l mu 2 0 -0.36301598903457 l mu 2 1 0.16321014437524 l mu 2 2 0.51824677076529 l mu 2 3 1.06671938190876 l mu 2 4 1.80626741458074 l mu 3 0 0.30916280607497 l mu 3 1 0.72846666385529 l mu 3 2 1.30270048305445 l mu 3 3 2.02791691701952 l mu 3 4 2.90401116533153 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5