*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl7.0 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 2.197 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 7.00000 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=-266.0644415004049 (Hartree) NormRD= 0.2218498911498 SCF= 2 Eeigen=-265.8397572043398 (Hartree) NormRD= 0.1862099073587 SCF= 3 Eeigen=-265.8357890045666 (Hartree) NormRD= 0.1837981831059 SCF= 4 Eeigen=-265.5325859361516 (Hartree) NormRD= 0.0458306948932 SCF= 5 Eeigen=-265.4480462019852 (Hartree) NormRD= 0.0053242349228 SCF= 6 Eeigen=-265.4336920506547 (Hartree) NormRD= 0.0003572381882 SCF= 7 Eeigen=-265.4280872019093 (Hartree) NormRD= 0.0000154056597 SCF= 8 Eeigen=-265.4283827613090 (Hartree) NormRD= 0.0000005398578 SCF= 9 Eeigen=-265.4276839938189 (Hartree) NormRD= 0.0000000185258 SCF= 10 Eeigen=-265.4280361522488 (Hartree) NormRD= 0.0000000008510 SCF= 11 Eeigen=-265.4278213938972 (Hartree) NormRD= 0.0000000000560 SCF= 12 Eeigen=-265.4279211112713 (Hartree) NormRD= 0.0000000000071 SCF= 13 Eeigen=-265.4279192706876 (Hartree) NormRD= 0.0000000000174 SCF= 14 Eeigen=-265.4279191495941 (Hartree) NormRD= 0.0000000000173 SCF= 15 Eeigen=-265.4279190287329 (Hartree) NormRD= 0.0000000000173 SCF= 16 Eeigen=-265.4279189081082 (Hartree) NormRD= 0.0000000000172 SCF= 17 Eeigen=-265.4279187877187 (Hartree) NormRD= 0.0000000000171 SCF= 18 Eeigen=-265.4279186675660 (Hartree) NormRD= 0.0000000000171 SCF= 19 Eeigen=-265.4279185476444 (Hartree) NormRD= 0.0000000000170 SCF= 20 Eeigen=-265.4279184279555 (Hartree) NormRD= 0.0000000000169 SCF= 21 Eeigen=-265.4279183085024 (Hartree) NormRD= 0.0000000000169 SCF= 22 Eeigen=-265.4279181892758 (Hartree) NormRD= 0.0000000000168 SCF= 23 Eeigen=-265.4279180702762 (Hartree) NormRD= 0.0000000000167 SCF= 24 Eeigen=-265.4279179515223 (Hartree) NormRD= 0.0000000000167 SCF= 25 Eeigen=-265.4279178329961 (Hartree) NormRD= 0.0000000000166 SCF= 26 Eeigen=-265.4279177146961 (Hartree) NormRD= 0.0000000000165 SCF= 27 Eeigen=-265.4279175966290 (Hartree) NormRD= 0.0000000000165 SCF= 28 Eeigen=-265.4279174787907 (Hartree) NormRD= 0.0000000000164 SCF= 29 Eeigen=-265.4279173611811 (Hartree) NormRD= 0.0000000000163 SCF= 30 Eeigen=-265.4279172437986 (Hartree) NormRD= 0.0000000000163 SCF= 31 Eeigen=-265.4279171266479 (Hartree) NormRD= 0.0000000000162 SCF= 32 Eeigen=-265.4279170097234 (Hartree) NormRD= 0.0000000000162 SCF= 33 Eeigen=-265.4279168930252 (Hartree) NormRD= 0.0000000000161 SCF= 34 Eeigen=-265.4279167765536 (Hartree) NormRD= 0.0000000000160 SCF= 35 Eeigen=-265.4279166603094 (Hartree) NormRD= 0.0000000000160 SCF= 36 Eeigen=-265.4279165442944 (Hartree) NormRD= 0.0000000000159 SCF= 37 Eeigen=-265.4279164285020 (Hartree) NormRD= 0.0000000000158 SCF= 38 Eeigen=-265.4279163129360 (Hartree) NormRD= 0.0000000000158 SCF= 39 Eeigen=-265.4279161975912 (Hartree) NormRD= 0.0000000000157 SCF= 40 Eeigen=-265.4279160824724 (Hartree) NormRD= 0.0000000000157 SCF= 41 Eeigen=-265.4279159675802 (Hartree) NormRD= 0.0000000000156 SCF= 42 Eeigen=-265.4279158529104 (Hartree) NormRD= 0.0000000000155 SCF= 43 Eeigen=-265.4279157384481 (Hartree) NormRD= 0.0000000000155 SCF= 44 Eeigen=-265.4279156242391 (Hartree) NormRD= 0.0000000000154 SCF= 45 Eeigen=-265.4279155102353 (Hartree) NormRD= 0.0000000000154 SCF= 46 Eeigen=-265.4279153964538 (Hartree) NormRD= 0.0000000000153 SCF= 47 Eeigen=-265.4279152828929 (Hartree) NormRD= 0.0000000000152 SCF= 48 Eeigen=-265.4279151695544 (Hartree) NormRD= 0.0000000000152 SCF= 49 Eeigen=-265.4279150564354 (Hartree) NormRD= 0.0000000000151 SCF= 50 Eeigen=-265.4279149435383 (Hartree) NormRD= 0.0000000000151 SCF= 51 Eeigen=-265.4279148308601 (Hartree) NormRD= 0.0000000000150 SCF= 52 Eeigen=-265.4279147183980 (Hartree) NormRD= 0.0000000000149 SCF= 53 Eeigen=-265.4279146061585 (Hartree) NormRD= 0.0000000000149 SCF= 54 Eeigen=-265.4279144941352 (Hartree) NormRD= 0.0000000000148 SCF= 55 Eeigen=-265.4279143823290 (Hartree) NormRD= 0.0000000000148 SCF= 56 Eeigen=-265.4279142707277 (Hartree) NormRD= 0.0000000000147 SCF= 57 Eeigen=-265.4279141593694 (Hartree) NormRD= 0.0000000000147 SCF= 58 Eeigen=-265.4279140482175 (Hartree) NormRD= 0.0000000000146 SCF= 59 Eeigen=-265.4279139372780 (Hartree) NormRD= 0.0000000000145 SCF= 60 Eeigen=-265.4279138265561 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.7756985447036 n= 2 l= 0 -9.2527476846093 n= 2 l= 1 -7.0440231847161 n= 3 l= 0 -0.7574738591441 n= 3 l= 1 -0.3183869082691 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -265.4279138265561 Ekin = 461.2978763392364 EHart = 203.5514239022013 Exc = -26.7344217056787 Eec = -1098.4839110239925 Etot = Ekin + EHart + Exc + Eec Etot = -460.3690324882335 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.75566828271072 l mu 0 1 0.07371029222028 l mu 0 2 0.58586286943187 l mu 0 3 1.37494382221848 l mu 0 4 2.40782191474763 l mu 1 0 -0.31636580754403 l mu 1 1 0.18602900725288 l mu 1 2 0.73154138823537 l mu 1 3 1.53630498395105 l mu 1 4 2.57676238365704 l mu 2 0 0.16624947618487 l mu 2 1 0.46900552279486 l mu 2 2 1.01430946137555 l mu 2 3 1.80562440241634 l mu 2 4 2.83652143482353 l mu 3 0 0.41854233621769 l mu 3 1 0.95803406518702 l mu 3 2 1.69991367062011 l mu 3 3 2.65905941171399 l mu 3 4 3.84761572290412 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5