***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 3 # # Cl_opt.dat, Cl8a_1.pao # # # NaCl_opt.dat, Cl8b_2.pao # # # Cl2_opt.dat, Cl8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cl8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cl8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 17 max.occupied.N 3 total.electron 17.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.1 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.08 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 45.000 # default=20.000 (Hartree) num.of.partition 1400 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-265.7942318168897 (Hartree) NormRD= 0.2528672756085 SCF= 2 Eeigen=-266.3648373771067 (Hartree) NormRD= 0.3311364093088 SCF= 3 Eeigen=-266.3646886658468 (Hartree) NormRD= 0.3307055643571 SCF= 4 Eeigen=-266.0672917618037 (Hartree) NormRD= 0.0140098339081 SCF= 5 Eeigen=-266.0393707063179 (Hartree) NormRD= 0.0009102389692 SCF= 6 Eeigen=-265.9972813361199 (Hartree) NormRD= 0.0000305389999 SCF= 7 Eeigen=-266.0162374448751 (Hartree) NormRD= 0.0000015062088 SCF= 8 Eeigen=-266.0055027189760 (Hartree) NormRD= 0.0000001117665 SCF= 9 Eeigen=-266.0111551712836 (Hartree) NormRD= 0.0000000271725 SCF= 10 Eeigen=-266.0081049728203 (Hartree) NormRD= 0.0000000069932 SCF= 11 Eeigen=-266.0097376618712 (Hartree) NormRD= 0.0000000020463 SCF= 12 Eeigen=-266.0088613765850 (Hartree) NormRD= 0.0000000005834 SCF= 13 Eeigen=-266.0093312745592 (Hartree) NormRD= 0.0000000001683 SCF= 14 Eeigen=-266.0091842278753 (Hartree) NormRD= 0.0000000000018 SCF= 15 Eeigen=-266.0091816615976 (Hartree) NormRD= 0.0000000000013 SCF= 16 Eeigen=-266.0091816338721 (Hartree) NormRD= 0.0000000000013 SCF= 17 Eeigen=-266.0091816061841 (Hartree) NormRD= 0.0000000000013 SCF= 18 Eeigen=-266.0091815785498 (Hartree) NormRD= 0.0000000000013 SCF= 19 Eeigen=-266.0091815509678 (Hartree) NormRD= 0.0000000000013 SCF= 20 Eeigen=-266.0091815234391 (Hartree) NormRD= 0.0000000000013 SCF= 21 Eeigen=-266.0091814959640 (Hartree) NormRD= 0.0000000000013 SCF= 22 Eeigen=-266.0091814685400 (Hartree) NormRD= 0.0000000000013 SCF= 23 Eeigen=-266.0091814411698 (Hartree) NormRD= 0.0000000000013 SCF= 24 Eeigen=-266.0091814138496 (Hartree) NormRD= 0.0000000000013 SCF= 25 Eeigen=-266.0091813865842 (Hartree) NormRD= 0.0000000000013 SCF= 26 Eeigen=-266.0091813593709 (Hartree) NormRD= 0.0000000000013 SCF= 27 Eeigen=-266.0091813322102 (Hartree) NormRD= 0.0000000000013 SCF= 28 Eeigen=-266.0091813051000 (Hartree) NormRD= 0.0000000000012 SCF= 29 Eeigen=-266.0091812780428 (Hartree) NormRD= 0.0000000000012 SCF= 30 Eeigen=-266.0091812510357 (Hartree) NormRD= 0.0000000000012 SCF= 31 Eeigen=-266.0091812240825 (Hartree) NormRD= 0.0000000000012 SCF= 32 Eeigen=-266.0091811971824 (Hartree) NormRD= 0.0000000000012 SCF= 33 Eeigen=-266.0091811703327 (Hartree) NormRD= 0.0000000000012 SCF= 34 Eeigen=-266.0091811435354 (Hartree) NormRD= 0.0000000000012 SCF= 35 Eeigen=-266.0091811167874 (Hartree) NormRD= 0.0000000000012 SCF= 36 Eeigen=-266.0091810900892 (Hartree) NormRD= 0.0000000000012 SCF= 37 Eeigen=-266.0091810634462 (Hartree) NormRD= 0.0000000000012 SCF= 38 Eeigen=-266.0091810368518 (Hartree) NormRD= 0.0000000000012 SCF= 39 Eeigen=-266.0091810103094 (Hartree) NormRD= 0.0000000000012 SCF= 40 Eeigen=-266.0091809838169 (Hartree) NormRD= 0.0000000000012 SCF= 41 Eeigen=-266.0091809573770 (Hartree) NormRD= 0.0000000000012 SCF= 42 Eeigen=-266.0091809309876 (Hartree) NormRD= 0.0000000000012 SCF= 43 Eeigen=-266.0091809046493 (Hartree) NormRD= 0.0000000000012 SCF= 44 Eeigen=-266.0091808783599 (Hartree) NormRD= 0.0000000000012 SCF= 45 Eeigen=-266.0091808521222 (Hartree) NormRD= 0.0000000000012 SCF= 46 Eeigen=-266.0091808259356 (Hartree) NormRD= 0.0000000000012 SCF= 47 Eeigen=-266.0091807997995 (Hartree) NormRD= 0.0000000000012 SCF= 48 Eeigen=-266.0091807737120 (Hartree) NormRD= 0.0000000000012 SCF= 49 Eeigen=-266.0091807476762 (Hartree) NormRD= 0.0000000000011 SCF= 50 Eeigen=-266.0091807216901 (Hartree) NormRD= 0.0000000000011 SCF= 51 Eeigen=-266.0091806957537 (Hartree) NormRD= 0.0000000000011 SCF= 52 Eeigen=-266.0091806698666 (Hartree) NormRD= 0.0000000000011 SCF= 53 Eeigen=-266.0091806440297 (Hartree) NormRD= 0.0000000000011 SCF= 54 Eeigen=-266.0091806182417 (Hartree) NormRD= 0.0000000000011 SCF= 55 Eeigen=-266.0091805925045 (Hartree) NormRD= 0.0000000000011 SCF= 56 Eeigen=-266.0091805668153 (Hartree) NormRD= 0.0000000000011 SCF= 57 Eeigen=-266.0091805411758 (Hartree) NormRD= 0.0000000000011 SCF= 58 Eeigen=-266.0091805155863 (Hartree) NormRD= 0.0000000000011 SCF= 59 Eeigen=-266.0091804900450 (Hartree) NormRD= 0.0000000000011 SCF= 60 Eeigen=-266.0091804645531 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -101.0553348643477 n= 2 l= 0 -9.2813216228075 n= 2 l= 1 -7.0403754000987 n= 3 l= 0 -0.7592139357169 n= 3 l= 1 -0.3150374436433 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -266.0091804645531 Ekin = 463.4858862388093 EHart = 203.5295676867386 Exc = -28.0491543404910 Eec = -1100.3561345335770 Etot = Ekin + EHart + Exc + Eec Etot = -461.3898349485201 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.75922218812008 l mu 0 1 0.03695999424830 l mu 0 2 0.40644820759127 l mu 0 3 0.98570955645636 l mu 0 4 1.75782121991229 l mu 0 5 2.70557920988738 l mu 0 6 3.81515813554435 l mu 0 7 5.07281185127216 l mu 0 8 6.46714213903535 l mu 0 9 7.99543037987530 l mu 0 10 9.66705138180980 l mu 0 11 11.49649166412429 l mu 0 12 13.49270741948516 l mu 0 13 15.65650674107471 l mu 0 14 17.98466337378163 l mu 1 0 -0.31503711926691 l mu 1 1 0.12373040472265 l mu 1 2 0.52455326941006 l mu 1 3 1.12058406823921 l mu 1 4 1.89998047052190 l mu 1 5 2.85193985287124 l mu 1 6 3.96860543976529 l mu 1 7 5.24529055247977 l mu 1 8 6.68067721487412 l mu 1 9 8.27639835004348 l mu 1 10 10.03511704537332 l mu 1 11 11.95837166103713 l mu 1 12 14.04573560355288 l mu 1 13 16.29545775208599 l mu 1 14 18.70573363008252 l mu 2 0 0.13958030254604 l mu 2 1 0.36541243659225 l mu 2 2 0.76960244502739 l mu 2 3 1.35893506022771 l mu 2 4 2.12262616552065 l mu 2 5 3.05963435371915 l mu 2 6 4.16980545848604 l mu 2 7 5.45420354722494 l mu 2 8 6.91335006014657 l mu 2 9 8.54652019354484 l mu 2 10 10.35179415061419 l mu 2 11 12.32642676067276 l mu 2 12 14.46741588155105 l mu 2 13 16.77216376454594 l mu 2 14 19.23904514146824 l mu 3 0 0.32155420366438 l mu 3 1 0.73858490717402 l mu 3 2 1.29427697806605 l mu 3 3 2.00474879294934 l mu 3 4 2.87939086524053 l mu 3 5 3.92390795616253 l mu 3 6 5.14231920945542 l mu 3 7 6.53575757132918 l mu 3 8 8.10283328921764 l mu 3 9 9.84039881810245 l mu 3 10 11.74489296780939 l mu 3 11 13.81377237042752 l mu 3 12 16.04608720172127 l mu 3 13 18.44185725761334 l mu 3 14 21.00101052404380 l mu 4 0 0.48299577341921 l mu 4 1 1.00642281553952 l mu 4 2 1.67621455423592 l mu 4 3 2.49527442886122 l mu 4 4 3.47147525487865 l mu 4 5 4.61237712671566 l mu 4 6 5.92583655527452 l mu 4 7 7.41488975611300 l mu 4 8 9.07606374079814 l mu 4 9 10.90264987246313 l mu 4 10 12.88988756289167 l mu 4 11 15.03805469590653 l mu 4 12 17.35045576643901 l mu 4 13 19.82859299271455 l mu 4 14 22.47036065487050 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15