*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 17 max.ocupied.N 3 total.electron 17.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 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 0.04000 pcc.ratio.origin 9.00000 <<< 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-266.0675084743626 (Hartree) NormRD= 0.2217116038667 SCF= 2 Eeigen=-265.8427772566693 (Hartree) NormRD= 0.1861251520340 SCF= 3 Eeigen=-265.8391225148757 (Hartree) NormRD= 0.1837142936219 SCF= 4 Eeigen=-265.5598657023221 (Hartree) NormRD= 0.0457947191892 SCF= 5 Eeigen=-265.4792642423978 (Hartree) NormRD= 0.0053050508826 SCF= 6 Eeigen=-265.4648213399316 (Hartree) NormRD= 0.0003550291293 SCF= 7 Eeigen=-265.4598549653933 (Hartree) NormRD= 0.0000153106036 SCF= 8 Eeigen=-265.4600469665888 (Hartree) NormRD= 0.0000005350970 SCF= 9 Eeigen=-265.4594505000363 (Hartree) NormRD= 0.0000000182894 SCF= 10 Eeigen=-265.4597004627752 (Hartree) NormRD= 0.0000000007810 SCF= 11 Eeigen=-265.4595413320554 (Hartree) NormRD= 0.0000000000402 SCF= 12 Eeigen=-265.4596090441763 (Hartree) NormRD= 0.0000000000047 SCF= 13 Eeigen=-265.4596084234194 (Hartree) NormRD= 0.0000000000044 SCF= 14 Eeigen=-265.4596083998831 (Hartree) NormRD= 0.0000000000044 SCF= 15 Eeigen=-265.4596083763929 (Hartree) NormRD= 0.0000000000044 SCF= 16 Eeigen=-265.4596083529645 (Hartree) NormRD= 0.0000000000043 SCF= 17 Eeigen=-265.4596083295514 (Hartree) NormRD= 0.0000000000043 SCF= 18 Eeigen=-265.4596083061980 (Hartree) NormRD= 0.0000000000043 SCF= 19 Eeigen=-265.4596082828913 (Hartree) NormRD= 0.0000000000043 SCF= 20 Eeigen=-265.4596082596295 (Hartree) NormRD= 0.0000000000043 SCF= 21 Eeigen=-265.4596082364108 (Hartree) NormRD= 0.0000000000043 SCF= 22 Eeigen=-265.4596082132407 (Hartree) NormRD= 0.0000000000043 SCF= 23 Eeigen=-265.4596081901136 (Hartree) NormRD= 0.0000000000043 SCF= 24 Eeigen=-265.4596081670315 (Hartree) NormRD= 0.0000000000043 SCF= 25 Eeigen=-265.4596081439963 (Hartree) NormRD= 0.0000000000042 SCF= 26 Eeigen=-265.4596081210021 (Hartree) NormRD= 0.0000000000042 SCF= 27 Eeigen=-265.4596080980575 (Hartree) NormRD= 0.0000000000042 SCF= 28 Eeigen=-265.4596080751542 (Hartree) NormRD= 0.0000000000042 SCF= 29 Eeigen=-265.4596080522956 (Hartree) NormRD= 0.0000000000042 SCF= 30 Eeigen=-265.4596080294796 (Hartree) NormRD= 0.0000000000042 SCF= 31 Eeigen=-265.4596080067122 (Hartree) NormRD= 0.0000000000042 SCF= 32 Eeigen=-265.4596079839860 (Hartree) NormRD= 0.0000000000042 SCF= 33 Eeigen=-265.4596079613046 (Hartree) NormRD= 0.0000000000042 SCF= 34 Eeigen=-265.4596079386682 (Hartree) NormRD= 0.0000000000042 SCF= 35 Eeigen=-265.4596079160747 (Hartree) NormRD= 0.0000000000041 SCF= 36 Eeigen=-265.4596078935274 (Hartree) NormRD= 0.0000000000041 SCF= 37 Eeigen=-265.4596078710214 (Hartree) NormRD= 0.0000000000041 SCF= 38 Eeigen=-265.4596078485591 (Hartree) NormRD= 0.0000000000041 SCF= 39 Eeigen=-265.4596078261420 (Hartree) NormRD= 0.0000000000041 SCF= 40 Eeigen=-265.4596078037534 (Hartree) NormRD= 0.0000000000041 SCF= 41 Eeigen=-265.4596077814367 (Hartree) NormRD= 0.0000000000041 SCF= 42 Eeigen=-265.4596077591500 (Hartree) NormRD= 0.0000000000041 SCF= 43 Eeigen=-265.4596077369067 (Hartree) NormRD= 0.0000000000041 SCF= 44 Eeigen=-265.4596077147052 (Hartree) NormRD= 0.0000000000041 SCF= 45 Eeigen=-265.4596076925467 (Hartree) NormRD= 0.0000000000040 SCF= 46 Eeigen=-265.4596076704329 (Hartree) NormRD= 0.0000000000040 SCF= 47 Eeigen=-265.4596076483642 (Hartree) NormRD= 0.0000000000040 SCF= 48 Eeigen=-265.4596076263314 (Hartree) NormRD= 0.0000000000040 SCF= 49 Eeigen=-265.4596076043288 (Hartree) NormRD= 0.0000000000040 SCF= 50 Eeigen=-265.4596075824057 (Hartree) NormRD= 0.0000000000040 SCF= 51 Eeigen=-265.4596075605084 (Hartree) NormRD= 0.0000000000040 SCF= 52 Eeigen=-265.4596075386470 (Hartree) NormRD= 0.0000000000040 SCF= 53 Eeigen=-265.4596075168310 (Hartree) NormRD= 0.0000000000040 SCF= 54 Eeigen=-265.4596074950587 (Hartree) NormRD= 0.0000000000040 SCF= 55 Eeigen=-265.4596074733274 (Hartree) NormRD= 0.0000000000039 SCF= 56 Eeigen=-265.4596074516405 (Hartree) NormRD= 0.0000000000039 SCF= 57 Eeigen=-265.4596074299924 (Hartree) NormRD= 0.0000000000039 SCF= 58 Eeigen=-265.4596074083901 (Hartree) NormRD= 0.0000000000039 SCF= 59 Eeigen=-265.4596073868281 (Hartree) NormRD= 0.0000000000039 SCF= 60 Eeigen=-265.4596073653073 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.7781984106535 n= 2 l= 0 -9.2547791610433 n= 2 l= 1 -7.0460419635740 n= 3 l= 0 -0.7589719416751 n= 3 l= 1 -0.3198913114240 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -265.4596073653073 Ekin = 461.2891649763263 EHart = 203.5220597919391 Exc = -26.7323008831121 Eec = -1098.4509815849913 Etot = Ekin + EHart + Exc + Eec Etot = -460.3720576998380 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.75715579875963 l mu 0 1 0.05221187645768 l mu 0 2 0.48374288822266 l mu 0 3 1.15795941889666 l mu 0 4 2.04778611915244 l mu 1 0 -0.31786483012685 l mu 1 1 0.15208239059411 l mu 1 2 0.61485458355226 l mu 1 3 1.30571794574572 l mu 1 4 2.20377614023677 l mu 2 0 0.15100558808604 l mu 2 1 0.41292429630372 l mu 2 2 0.88068538298563 l mu 2 3 1.56163365796032 l mu 2 4 2.44959443531429 l mu 3 0 0.36783659041948 l mu 3 1 0.83793270764562 l mu 3 2 1.48315295804823 l mu 3 3 2.31349389404132 l mu 3 4 3.33969809879635 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5