***************************************************** ***************************************************** 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 # # Pt_opt.dat, Pt11a_1.pao # # # Ptfcc_opt.dat, Pt11b_1.pao # # # Pt2_opt.dat, Pt11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pt11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pt11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 78 max.occupied.N 6 total.electron 78.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 70 # 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 0.400 # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.15 # default=smallest_cutoff_vps local.origin.ratio 2.10 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 30.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-14655.8448857643980 (Hartree) NormRD=222361.3337081926584 SCF= 2 Eeigen=-12580.7541499757244 (Hartree) NormRD=225125.9647255907184 SCF= 3 Eeigen=-12354.4469717534757 (Hartree) NormRD=211725.2031780680991 SCF= 4 Eeigen=-12356.3273658099752 (Hartree) NormRD=204405.5953881387541 SCF= 5 Eeigen=-12690.3579230090418 (Hartree) NormRD=67821.4039488456037 SCF= 6 Eeigen=-11577.6378761004362 (Hartree) NormRD=22499.7070573924539 SCF= 7 Eeigen=-11399.7221928728995 (Hartree) NormRD=7574.2201250053213 SCF= 8 Eeigen=-11351.2104568921259 (Hartree) NormRD=2588.7205668831029 SCF= 9 Eeigen=-11338.0468208161128 (Hartree) NormRD=892.0831224280171 SCF= 10 Eeigen=-11337.0810490187396 (Hartree) NormRD=309.6232563324853 SCF= 11 Eeigen=-11338.7371828216674 (Hartree) NormRD=108.0906593669286 SCF= 12 Eeigen=-11339.7418255744833 (Hartree) NormRD= 37.9134006762780 SCF= 13 Eeigen=-11339.9453336740353 (Hartree) NormRD= 13.3490752216023 SCF= 14 Eeigen=-11339.8217646225985 (Hartree) NormRD= 4.7143653981291 SCF= 15 Eeigen=-11339.6236520664352 (Hartree) NormRD= 1.6688904017069 SCF= 16 Eeigen=-11339.4422231034132 (Hartree) NormRD= 0.5918801882042 SCF= 17 Eeigen=-11339.3013518316184 (Hartree) NormRD= 0.2102096953761 SCF= 18 Eeigen=-11339.2002418811826 (Hartree) NormRD= 0.0747365263344 SCF= 19 Eeigen=-11339.1309339080562 (Hartree) NormRD= 0.0265921595927 SCF= 20 Eeigen=-11339.0848371091488 (Hartree) NormRD= 0.0094671629723 SCF= 21 Eeigen=-11339.0548244829733 (Hartree) NormRD= 0.0033717671769 SCF= 22 Eeigen=-11339.0355909796508 (Hartree) NormRD= 0.0012011840671 SCF= 23 Eeigen=-11339.0234147740102 (Hartree) NormRD= 0.0004279883912 SCF= 24 Eeigen=-11339.0157806828756 (Hartree) NormRD= 0.0001525076554 SCF= 25 Eeigen=-11339.0110315456495 (Hartree) NormRD= 0.0000543454972 SCF= 26 Eeigen=-11339.0080959795614 (Hartree) NormRD= 0.0000193655342 SCF= 27 Eeigen=-11339.0062918371459 (Hartree) NormRD= 0.0000069004290 SCF= 28 Eeigen=-11339.0051877011792 (Hartree) NormRD= 0.0000024586334 SCF= 29 Eeigen=-11339.0045146071188 (Hartree) NormRD= 0.0000008759433 SCF= 30 Eeigen=-11339.0041057573217 (Hartree) NormRD= 0.0000003120461 SCF= 31 Eeigen=-11339.0038580004730 (Hartree) NormRD= 0.0000001111525 SCF= 32 Eeigen=-11339.0037084113501 (Hartree) NormRD= 0.0000000395892 SCF= 33 Eeigen=-11339.0036182058866 (Hartree) NormRD= 0.0000000140991 SCF= 34 Eeigen=-11339.0035639008365 (Hartree) NormRD= 0.0000000050207 SCF= 35 Eeigen=-11339.0035313408989 (Hartree) NormRD= 0.0000000017877 SCF= 36 Eeigen=-11339.0035117995976 (Hartree) NormRD= 0.0000000006365 SCF= 37 Eeigen=-11339.0035001022934 (Hartree) NormRD= 0.0000000002266 SCF= 38 Eeigen=-11339.0034956510208 (Hartree) NormRD= 0.0000000001252 SCF= 39 Eeigen=-11339.0034949011879 (Hartree) NormRD= 0.0000000001110 SCF= 40 Eeigen=-11339.0034948127923 (Hartree) NormRD= 0.0000000001094 SCF= 41 Eeigen=-11339.0034948006360 (Hartree) NormRD= 0.0000000001092 SCF= 42 Eeigen=-11339.0034947884687 (Hartree) NormRD= 0.0000000001090 SCF= 43 Eeigen=-11339.0034947763379 (Hartree) NormRD= 0.0000000001088 SCF= 44 Eeigen=-11339.0034947642453 (Hartree) NormRD= 0.0000000001085 SCF= 45 Eeigen=-11339.0034947521672 (Hartree) NormRD= 0.0000000001083 SCF= 46 Eeigen=-11339.0034947400327 (Hartree) NormRD= 0.0000000001081 SCF= 47 Eeigen=-11339.0034947279419 (Hartree) NormRD= 0.0000000001079 SCF= 48 Eeigen=-11339.0034947158510 (Hartree) NormRD= 0.0000000001077 SCF= 49 Eeigen=-11339.0034947038203 (Hartree) NormRD= 0.0000000001075 SCF= 50 Eeigen=-11339.0034946917785 (Hartree) NormRD= 0.0000000001072 SCF= 51 Eeigen=-11339.0034946797296 (Hartree) NormRD= 0.0000000001070 SCF= 52 Eeigen=-11339.0034946677370 (Hartree) NormRD= 0.0000000001068 SCF= 53 Eeigen=-11339.0034946557153 (Hartree) NormRD= 0.0000000001066 SCF= 54 Eeigen=-11339.0034946437481 (Hartree) NormRD= 0.0000000001064 SCF= 55 Eeigen=-11339.0034946317683 (Hartree) NormRD= 0.0000000001062 SCF= 56 Eeigen=-11339.0034946197702 (Hartree) NormRD= 0.0000000001059 SCF= 57 Eeigen=-11339.0034946078176 (Hartree) NormRD= 0.0000000001057 SCF= 58 Eeigen=-11339.0034945958960 (Hartree) NormRD= 0.0000000001055 SCF= 59 Eeigen=-11339.0034945839689 (Hartree) NormRD= 0.0000000001053 SCF= 60 Eeigen=-11339.0034945720490 (Hartree) NormRD= 0.0000000001051 SCF= 61 Eeigen=-11339.0034945601437 (Hartree) NormRD= 0.0000000001049 SCF= 62 Eeigen=-11339.0034945482439 (Hartree) NormRD= 0.0000000001047 SCF= 63 Eeigen=-11339.0034945363695 (Hartree) NormRD= 0.0000000001045 SCF= 64 Eeigen=-11339.0034945244915 (Hartree) NormRD= 0.0000000001042 SCF= 65 Eeigen=-11339.0034945126281 (Hartree) NormRD= 0.0000000001040 SCF= 66 Eeigen=-11339.0034945007719 (Hartree) NormRD= 0.0000000001038 SCF= 67 Eeigen=-11339.0034944889485 (Hartree) NormRD= 0.0000000001036 SCF= 68 Eeigen=-11339.0034944771323 (Hartree) NormRD= 0.0000000001034 SCF= 69 Eeigen=-11339.0034944653071 (Hartree) NormRD= 0.0000000001032 SCF= 70 Eeigen=-11339.0034944535182 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2876.3659783167550 n= 2 l= 0 -505.1727138865693 n= 2 l= 1 -438.1805412012541 n= 3 l= 0 -118.6674080119878 n= 3 l= 1 -99.1365720718629 n= 3 l= 2 -77.8402045498155 n= 4 l= 0 -25.4988511155591 n= 4 l= 1 -19.0860252545959 n= 4 l= 2 -11.2644598040137 n= 4 l= 3 -2.5773445331391 n= 5 l= 0 -3.7321164608242 n= 5 l= 1 -2.0569844862394 n= 5 l= 2 -0.2257698764701 n= 6 l= 0 -0.2072248959439 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11339.0034944535182 Ekin = 20761.4180310543597 EHart = 7173.1616504338563 Exc = -351.3440148965606 Eec = -45990.0391716263475 Etot = Ekin + EHart + Exc + Eec Etot = -18406.8035050346916 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.20722517781324 l mu 0 1 0.04654906724512 l mu 0 2 0.27050088951188 l mu 0 3 0.60314872510372 l mu 0 4 1.02998508852346 l mu 0 5 1.53213052083313 l mu 0 6 2.08151768158608 l mu 0 7 2.67255300664707 l mu 0 8 3.35146842183520 l mu 0 9 4.14494700465997 l mu 0 10 5.03980208739474 l mu 0 11 6.01843759690713 l mu 0 12 7.07171317589840 l mu 0 13 8.20104433096531 l mu 0 14 9.41384884228273 l mu 1 0 -2.05702970824165 l mu 1 1 -0.02755639731339 l mu 1 2 0.12637684081928 l mu 1 3 0.37768158275371 l mu 1 4 0.73695281243007 l mu 1 5 1.19728081697053 l mu 1 6 1.75583325981010 l mu 1 7 2.41010021542646 l mu 1 8 3.15788069384692 l mu 1 9 3.99728299132171 l mu 1 10 4.92659554787228 l mu 1 11 5.94419732875022 l mu 1 12 7.04852789884564 l mu 1 13 8.23810751060577 l mu 1 14 9.51159707170930 l mu 2 0 -0.22577166724276 l mu 2 1 0.09091422651242 l mu 2 2 0.28497694450332 l mu 2 3 0.58041712197073 l mu 2 4 0.97470190799140 l mu 2 5 1.46480106512131 l mu 2 6 2.04797047810178 l mu 2 7 2.72256146807793 l mu 2 8 3.48717164227175 l mu 2 9 4.34054219954728 l mu 2 10 5.28163936315461 l mu 2 11 6.30971188382688 l mu 2 12 7.42429179879113 l mu 2 13 8.62513756822178 l mu 2 14 9.91213200024472 l mu 3 0 0.16325578024107 l mu 3 1 0.37697711829187 l mu 3 2 0.66993165081441 l mu 3 3 1.05034511910327 l mu 3 4 1.52501768941911 l mu 3 5 2.09338239052239 l mu 3 6 2.75212114811061 l mu 3 7 3.49663420333642 l mu 3 8 4.32320346413753 l mu 3 9 5.23065151364930 l mu 3 10 6.22022368837170 l mu 3 11 7.29412881288147 l mu 3 12 8.45437651126031 l mu 3 13 9.70237169971827 l mu 3 14 11.03861088277489 l mu 4 0 0.24954021847425 l mu 4 1 0.51803616816285 l mu 4 2 0.86734611297070 l mu 4 3 1.29640079904821 l mu 4 4 1.81106683274014 l mu 4 5 2.41529462677740 l mu 4 6 3.11067580926445 l mu 4 7 3.89630670003075 l mu 4 8 4.76941750567670 l mu 4 9 5.72692645871626 l mu 4 10 6.76677784190648 l mu 4 11 7.88830572491782 l mu 4 12 9.09182988828930 l mu 4 13 10.37831023698244 l mu 4 14 11.74924204356939 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15