*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cl6.0 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 2.079 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 6.00000 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=-266.0537880784718 (Hartree) NormRD= 0.2226435698162 SCF= 2 Eeigen=-265.8292242688547 (Hartree) NormRD= 0.1866890754800 SCF= 3 Eeigen=-265.8235207885933 (Hartree) NormRD= 0.1842717868177 SCF= 4 Eeigen=-265.3877896822416 (Hartree) NormRD= 0.0460510261228 SCF= 5 Eeigen=-265.2782830698392 (Hartree) NormRD= 0.0054439547959 SCF= 6 Eeigen=-265.2654027671388 (Hartree) NormRD= 0.0003710961684 SCF= 7 Eeigen=-265.2565178712888 (Hartree) NormRD= 0.0000160163335 SCF= 8 Eeigen=-265.2573242239113 (Hartree) NormRD= 0.0000005688895 SCF= 9 Eeigen=-265.2561532547546 (Hartree) NormRD= 0.0000000193510 SCF= 10 Eeigen=-265.2566239699145 (Hartree) NormRD= 0.0000000009944 SCF= 11 Eeigen=-265.2563507747532 (Hartree) NormRD= 0.0000000000750 SCF= 12 Eeigen=-265.2564876909038 (Hartree) NormRD= 0.0000000000172 SCF= 13 Eeigen=-265.2564823290422 (Hartree) NormRD= 0.0000000000137 SCF= 14 Eeigen=-265.2564822470750 (Hartree) NormRD= 0.0000000000136 SCF= 15 Eeigen=-265.2564821675962 (Hartree) NormRD= 0.0000000000136 SCF= 16 Eeigen=-265.2564820882690 (Hartree) NormRD= 0.0000000000135 SCF= 17 Eeigen=-265.2564820090947 (Hartree) NormRD= 0.0000000000135 SCF= 18 Eeigen=-265.2564819300665 (Hartree) NormRD= 0.0000000000134 SCF= 19 Eeigen=-265.2564818511939 (Hartree) NormRD= 0.0000000000134 SCF= 20 Eeigen=-265.2564817724662 (Hartree) NormRD= 0.0000000000133 SCF= 21 Eeigen=-265.2564816938900 (Hartree) NormRD= 0.0000000000133 SCF= 22 Eeigen=-265.2564816154833 (Hartree) NormRD= 0.0000000000132 SCF= 23 Eeigen=-265.2564815371853 (Hartree) NormRD= 0.0000000000132 SCF= 24 Eeigen=-265.2564814590586 (Hartree) NormRD= 0.0000000000131 SCF= 25 Eeigen=-265.2564813810762 (Hartree) NormRD= 0.0000000000131 SCF= 26 Eeigen=-265.2564813032532 (Hartree) NormRD= 0.0000000000130 SCF= 27 Eeigen=-265.2564812255599 (Hartree) NormRD= 0.0000000000130 SCF= 28 Eeigen=-265.2564811480251 (Hartree) NormRD= 0.0000000000129 SCF= 29 Eeigen=-265.2564810706257 (Hartree) NormRD= 0.0000000000129 SCF= 30 Eeigen=-265.2564809933920 (Hartree) NormRD= 0.0000000000129 SCF= 31 Eeigen=-265.2564809162960 (Hartree) NormRD= 0.0000000000128 SCF= 32 Eeigen=-265.2564808393483 (Hartree) NormRD= 0.0000000000128 SCF= 33 Eeigen=-265.2564807625449 (Hartree) NormRD= 0.0000000000127 SCF= 34 Eeigen=-265.2564806858869 (Hartree) NormRD= 0.0000000000127 SCF= 35 Eeigen=-265.2564806093771 (Hartree) NormRD= 0.0000000000126 SCF= 36 Eeigen=-265.2564805330101 (Hartree) NormRD= 0.0000000000126 SCF= 37 Eeigen=-265.2564804567895 (Hartree) NormRD= 0.0000000000125 SCF= 38 Eeigen=-265.2564803807139 (Hartree) NormRD= 0.0000000000125 SCF= 39 Eeigen=-265.2564803047813 (Hartree) NormRD= 0.0000000000124 SCF= 40 Eeigen=-265.2564802289917 (Hartree) NormRD= 0.0000000000124 SCF= 41 Eeigen=-265.2564801533490 (Hartree) NormRD= 0.0000000000123 SCF= 42 Eeigen=-265.2564800778497 (Hartree) NormRD= 0.0000000000123 SCF= 43 Eeigen=-265.2564800024938 (Hartree) NormRD= 0.0000000000123 SCF= 44 Eeigen=-265.2564799272803 (Hartree) NormRD= 0.0000000000122 SCF= 45 Eeigen=-265.2564798522122 (Hartree) NormRD= 0.0000000000122 SCF= 46 Eeigen=-265.2564797772836 (Hartree) NormRD= 0.0000000000121 SCF= 47 Eeigen=-265.2564797024998 (Hartree) NormRD= 0.0000000000121 SCF= 48 Eeigen=-265.2564796278425 (Hartree) NormRD= 0.0000000000120 SCF= 49 Eeigen=-265.2564795533526 (Hartree) NormRD= 0.0000000000120 SCF= 50 Eeigen=-265.2564794789945 (Hartree) NormRD= 0.0000000000119 SCF= 51 Eeigen=-265.2564794047771 (Hartree) NormRD= 0.0000000000119 SCF= 52 Eeigen=-265.2564793306991 (Hartree) NormRD= 0.0000000000119 SCF= 53 Eeigen=-265.2564792567609 (Hartree) NormRD= 0.0000000000118 SCF= 54 Eeigen=-265.2564791829662 (Hartree) NormRD= 0.0000000000118 SCF= 55 Eeigen=-265.2564791093075 (Hartree) NormRD= 0.0000000000117 SCF= 56 Eeigen=-265.2564790357933 (Hartree) NormRD= 0.0000000000117 SCF= 57 Eeigen=-265.2564789624180 (Hartree) NormRD= 0.0000000000116 SCF= 58 Eeigen=-265.2564788891762 (Hartree) NormRD= 0.0000000000116 SCF= 59 Eeigen=-265.2564788160813 (Hartree) NormRD= 0.0000000000116 SCF= 60 Eeigen=-265.2564787431238 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -100.7631191358920 n= 2 l= 0 -9.2416661169365 n= 2 l= 1 -7.0329150789435 n= 3 l= 0 -0.7494182853629 n= 3 l= 1 -0.3101162386160 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -265.2564787431238 Ekin = 461.3476444194337 EHart = 203.7159983321723 Exc = -26.7465216590838 Eec = -1098.6756111522873 Etot = Ekin + EHart + Exc + Eec Etot = -460.3584900597651 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.74763730258533 l mu 0 1 0.14976405425907 l mu 0 2 0.90011120520660 l mu 0 3 2.01740824254394 l mu 0 4 3.44840913828219 l mu 1 0 -0.30808551265540 l mu 1 1 0.29676016541681 l mu 1 2 1.08185368736464 l mu 1 3 2.21104569413491 l mu 1 4 3.65181692078427 l mu 2 0 0.20962461641211 l mu 2 1 0.63281324487660 l mu 2 2 1.40235932063866 l mu 2 3 2.51148433946402 l mu 2 4 3.95541934159134 l mu 3 0 0.56159538162826 l mu 3 1 1.29631320178325 l mu 3 2 2.31556637628459 l mu 3 3 3.64749114039063 l mu 3 4 5.30385958751979 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5