***************************************************** ***************************************************** 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 # # P_opt.dat, P9a_1.pao # # # Pbcc_opt.dat, P9b_1.pao # # # P2_opt.dat, P9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name P9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile P9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 15 max.occupied.N 3 total.electron 15.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # 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 5 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # 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 0.15 # default=1.0 pcc.ratio.origin 5.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-197.8323286478146 (Hartree) NormRD= 0.1345121696470 SCF= 2 Eeigen=-198.4009620622208 (Hartree) NormRD= 0.1880068097151 SCF= 3 Eeigen=-198.3957148259215 (Hartree) NormRD= 0.1876479023058 SCF= 4 Eeigen=-195.5467219075961 (Hartree) NormRD= 0.0348166119176 SCF= 5 Eeigen=-195.0116790623017 (Hartree) NormRD= 0.0041874508033 SCF= 6 Eeigen=-194.9945959271524 (Hartree) NormRD= 0.0002905218606 SCF= 7 Eeigen=-194.9475581899512 (Hartree) NormRD= 0.0000109178061 SCF= 8 Eeigen=-194.9496370708405 (Hartree) NormRD= 0.0000004535375 SCF= 9 Eeigen=-194.9452098577221 (Hartree) NormRD= 0.0000000204052 SCF= 10 Eeigen=-194.9463218208368 (Hartree) NormRD= 0.0000000017922 SCF= 11 Eeigen=-194.9457197392558 (Hartree) NormRD= 0.0000000002229 SCF= 12 Eeigen=-194.9459393095165 (Hartree) NormRD= 0.0000000000357 SCF= 13 Eeigen=-194.9459178046701 (Hartree) NormRD= 0.0000000000169 SCF= 14 Eeigen=-194.9459172768759 (Hartree) NormRD= 0.0000000000166 SCF= 15 Eeigen=-194.9459171948450 (Hartree) NormRD= 0.0000000000165 SCF= 16 Eeigen=-194.9459171129567 (Hartree) NormRD= 0.0000000000165 SCF= 17 Eeigen=-194.9459170312142 (Hartree) NormRD= 0.0000000000164 SCF= 18 Eeigen=-194.9459169496108 (Hartree) NormRD= 0.0000000000163 SCF= 19 Eeigen=-194.9459168681502 (Hartree) NormRD= 0.0000000000163 SCF= 20 Eeigen=-194.9459167868333 (Hartree) NormRD= 0.0000000000162 SCF= 21 Eeigen=-194.9459167056577 (Hartree) NormRD= 0.0000000000162 SCF= 22 Eeigen=-194.9459166246244 (Hartree) NormRD= 0.0000000000161 SCF= 23 Eeigen=-194.9459165437347 (Hartree) NormRD= 0.0000000000161 SCF= 24 Eeigen=-194.9459164629847 (Hartree) NormRD= 0.0000000000160 SCF= 25 Eeigen=-194.9459163823764 (Hartree) NormRD= 0.0000000000160 SCF= 26 Eeigen=-194.9459163019094 (Hartree) NormRD= 0.0000000000159 SCF= 27 Eeigen=-194.9459162215823 (Hartree) NormRD= 0.0000000000158 SCF= 28 Eeigen=-194.9459161413951 (Hartree) NormRD= 0.0000000000158 SCF= 29 Eeigen=-194.9459160613489 (Hartree) NormRD= 0.0000000000157 SCF= 30 Eeigen=-194.9459159814414 (Hartree) NormRD= 0.0000000000157 SCF= 31 Eeigen=-194.9459159016735 (Hartree) NormRD= 0.0000000000156 SCF= 32 Eeigen=-194.9459158220450 (Hartree) NormRD= 0.0000000000156 SCF= 33 Eeigen=-194.9459157425558 (Hartree) NormRD= 0.0000000000155 SCF= 34 Eeigen=-194.9459156632051 (Hartree) NormRD= 0.0000000000155 SCF= 35 Eeigen=-194.9459155839945 (Hartree) NormRD= 0.0000000000154 SCF= 36 Eeigen=-194.9459155049212 (Hartree) NormRD= 0.0000000000154 SCF= 37 Eeigen=-194.9459154259852 (Hartree) NormRD= 0.0000000000153 SCF= 38 Eeigen=-194.9459153471878 (Hartree) NormRD= 0.0000000000152 SCF= 39 Eeigen=-194.9459152685279 (Hartree) NormRD= 0.0000000000152 SCF= 40 Eeigen=-194.9459151900053 (Hartree) NormRD= 0.0000000000151 SCF= 41 Eeigen=-194.9459151116195 (Hartree) NormRD= 0.0000000000151 SCF= 42 Eeigen=-194.9459150333704 (Hartree) NormRD= 0.0000000000150 SCF= 43 Eeigen=-194.9459149552594 (Hartree) NormRD= 0.0000000000150 SCF= 44 Eeigen=-194.9459148772856 (Hartree) NormRD= 0.0000000000149 SCF= 45 Eeigen=-194.9459147994470 (Hartree) NormRD= 0.0000000000149 SCF= 46 Eeigen=-194.9459147217455 (Hartree) NormRD= 0.0000000000148 SCF= 47 Eeigen=-194.9459146441789 (Hartree) NormRD= 0.0000000000148 SCF= 48 Eeigen=-194.9459145667489 (Hartree) NormRD= 0.0000000000147 SCF= 49 Eeigen=-194.9459144894532 (Hartree) NormRD= 0.0000000000147 SCF= 50 Eeigen=-194.9459144122923 (Hartree) NormRD= 0.0000000000146 SCF= 51 Eeigen=-194.9459143352673 (Hartree) NormRD= 0.0000000000146 SCF= 52 Eeigen=-194.9459142583757 (Hartree) NormRD= 0.0000000000145 SCF= 53 Eeigen=-194.9459141816184 (Hartree) NormRD= 0.0000000000145 SCF= 54 Eeigen=-194.9459141049951 (Hartree) NormRD= 0.0000000000144 SCF= 55 Eeigen=-194.9459140285051 (Hartree) NormRD= 0.0000000000144 SCF= 56 Eeigen=-194.9459139521501 (Hartree) NormRD= 0.0000000000143 SCF= 57 Eeigen=-194.9459138759270 (Hartree) NormRD= 0.0000000000143 SCF= 58 Eeigen=-194.9459137998377 (Hartree) NormRD= 0.0000000000142 SCF= 59 Eeigen=-194.9459137238813 (Hartree) NormRD= 0.0000000000142 SCF= 60 Eeigen=-194.9459136480567 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -76.5514496004840 n= 2 l= 0 -6.3895374789365 n= 2 l= 1 -4.5729171676620 n= 3 l= 0 -0.5117437125048 n= 3 l= 1 -0.2009830194114 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -194.9459136480567 Ekin = 342.9207986079451 EHart = 153.5723982721001 Exc = -22.9685285432161 Eec = -815.3947612187151 Etot = Ekin + EHart + Exc + Eec Etot = -341.8700928818860 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.51174625687429 l mu 0 1 0.02717734405021 l mu 0 2 0.32715287439084 l mu 0 3 0.79073552849291 l mu 0 4 1.40249763661767 l mu 0 5 2.14782143036215 l mu 0 6 3.01362785909223 l mu 0 7 3.98753789555904 l mu 0 8 5.06367249563624 l mu 0 9 6.24911585155427 l mu 0 10 7.55883310537046 l mu 0 11 9.00253920600112 l mu 0 12 10.58042955929158 l mu 0 13 12.28804147875606 l mu 0 14 14.12139267766142 l mu 1 0 -0.20098145643096 l mu 1 1 0.10077050855292 l mu 1 2 0.42697042379927 l mu 1 3 0.90356453561538 l mu 1 4 1.52076330687915 l mu 1 5 2.26871505261077 l mu 1 6 3.14070905247048 l mu 1 7 4.13458592681434 l mu 1 8 5.25315295083526 l mu 1 9 6.50148887095517 l mu 1 10 7.88288095637657 l mu 1 11 9.39702676624171 l mu 1 12 11.04104528156114 l mu 1 13 12.81158575463465 l mu 1 14 14.70662401461265 l mu 2 0 0.09582607439489 l mu 2 1 0.28725542803803 l mu 2 2 0.62172476353413 l mu 2 3 1.09539120816095 l mu 2 4 1.70345623393906 l mu 2 5 2.44568024726539 l mu 2 6 3.32293266163440 l mu 2 7 4.33675015271170 l mu 2 8 5.48791378091014 l mu 2 9 6.77594776180410 l mu 2 10 8.19926306366117 l mu 2 11 9.75556320119431 l mu 2 12 11.44238612567133 l mu 2 13 13.25768135380689 l mu 2 14 15.20026344646480 l mu 3 0 0.24031555175080 l mu 3 1 0.56177702923538 l mu 3 2 0.99943229709688 l mu 3 3 1.57213042664161 l mu 3 4 2.28580629535892 l mu 3 5 3.13904178571474 l mu 3 6 4.12702788761512 l mu 3 7 5.24674903989700 l mu 3 8 6.49794507721651 l mu 3 9 7.87959700824419 l mu 3 10 9.38882360802034 l mu 3 11 11.02372044959558 l mu 3 12 12.78462549177983 l mu 3 13 14.67220207395954 l mu 3 14 16.68659262969101 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15