***************************************************** ***************************************************** 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 # # W_opt9.dat, W9a_1.pao # # # Wbcc_opt9.dat, W9b_1.pao # # # W2_opt9.dat, W9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 14.0 # # 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 1000 # 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 0.500 # 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 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.3 # default=1.0 pcc.ratio.origin 6.0 # 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 30000.0 # 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 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-12450.7964068145211 (Hartree) NormRD=176935.5872191164817 SCF= 2 Eeigen=-10855.3366280237969 (Hartree) NormRD=165394.3741216057679 SCF= 3 Eeigen=-10849.7386253432451 (Hartree) NormRD=160061.0118095109647 SCF= 4 Eeigen=-11163.9597253690699 (Hartree) NormRD=39963.0674581065323 SCF= 5 Eeigen=-9935.7604189525446 (Hartree) NormRD=8568.3106077987686 SCF= 6 Eeigen=-9974.3882843592492 (Hartree) NormRD=1985.6706689062253 SCF= 7 Eeigen=-9916.6361146278996 (Hartree) NormRD=469.9197895098312 SCF= 8 Eeigen=-9925.5318752720923 (Hartree) NormRD=112.4487324489475 SCF= 9 Eeigen=-9917.6101748882029 (Hartree) NormRD= 27.0315088748266 SCF= 10 Eeigen=-9920.4811155852112 (Hartree) NormRD= 6.6105901185167 SCF= 11 Eeigen=-9918.6376034496261 (Hartree) NormRD= 1.6105544458999 SCF= 12 Eeigen=-9919.1202037512012 (Hartree) NormRD= 0.3944602312361 SCF= 13 Eeigen=-9918.6393386877589 (Hartree) NormRD= 0.0965986798236 SCF= 14 Eeigen=-9918.7008048953739 (Hartree) NormRD= 0.0237473260897 SCF= 15 Eeigen=-9918.5784831993242 (Hartree) NormRD= 0.0058291215728 SCF= 16 Eeigen=-9918.5825551788257 (Hartree) NormRD= 0.0014352731202 SCF= 17 Eeigen=-9918.5521497951886 (Hartree) NormRD= 0.0003526335055 SCF= 18 Eeigen=-9918.5510514184607 (Hartree) NormRD= 0.0000868696644 SCF= 19 Eeigen=-9918.5436212659642 (Hartree) NormRD= 0.0000213481438 SCF= 20 Eeigen=-9918.5429573574784 (Hartree) NormRD= 0.0000052588190 SCF= 21 Eeigen=-9918.5411643649040 (Hartree) NormRD= 0.0000012922581 SCF= 22 Eeigen=-9918.5409296455928 (Hartree) NormRD= 0.0000003182431 SCF= 23 Eeigen=-9918.5405002542520 (Hartree) NormRD= 0.0000000781866 SCF= 24 Eeigen=-9918.5404308342895 (Hartree) NormRD= 0.0000000192482 SCF= 25 Eeigen=-9918.5403279308139 (Hartree) NormRD= 0.0000000047277 SCF= 26 Eeigen=-9918.5403098857987 (Hartree) NormRD= 0.0000000011635 SCF= 27 Eeigen=-9918.5402845361423 (Hartree) NormRD= 0.0000000002857 SCF= 28 Eeigen=-9918.5402810714968 (Hartree) NormRD= 0.0000000000703 SCF= 29 Eeigen=-9918.5402790242788 (Hartree) NormRD= 0.0000000000515 SCF= 30 Eeigen=-9918.5402789040745 (Hartree) NormRD= 0.0000000000505 SCF= 31 Eeigen=-9918.5402788722076 (Hartree) NormRD= 0.0000000000504 SCF= 32 Eeigen=-9918.5402788457559 (Hartree) NormRD= 0.0000000000503 SCF= 33 Eeigen=-9918.5402788221054 (Hartree) NormRD= 0.0000000000502 SCF= 34 Eeigen=-9918.5402787998319 (Hartree) NormRD= 0.0000000000501 SCF= 35 Eeigen=-9918.5402787783005 (Hartree) NormRD= 0.0000000000500 SCF= 36 Eeigen=-9918.5402787570893 (Hartree) NormRD= 0.0000000000499 SCF= 37 Eeigen=-9918.5402787361163 (Hartree) NormRD= 0.0000000000498 SCF= 38 Eeigen=-9918.5402787153016 (Hartree) NormRD= 0.0000000000497 SCF= 39 Eeigen=-9918.5402786945469 (Hartree) NormRD= 0.0000000000496 SCF= 40 Eeigen=-9918.5402786738432 (Hartree) NormRD= 0.0000000000495 SCF= 41 Eeigen=-9918.5402786532268 (Hartree) NormRD= 0.0000000000494 SCF= 42 Eeigen=-9918.5402786326467 (Hartree) NormRD= 0.0000000000493 SCF= 43 Eeigen=-9918.5402786121176 (Hartree) NormRD= 0.0000000000492 SCF= 44 Eeigen=-9918.5402785916358 (Hartree) NormRD= 0.0000000000491 SCF= 45 Eeigen=-9918.5402785711904 (Hartree) NormRD= 0.0000000000490 SCF= 46 Eeigen=-9918.5402785507995 (Hartree) NormRD= 0.0000000000489 SCF= 47 Eeigen=-9918.5402785304468 (Hartree) NormRD= 0.0000000000488 SCF= 48 Eeigen=-9918.5402785101414 (Hartree) NormRD= 0.0000000000487 SCF= 49 Eeigen=-9918.5402784898888 (Hartree) NormRD= 0.0000000000486 SCF= 50 Eeigen=-9918.5402784696780 (Hartree) NormRD= 0.0000000000485 SCF= 51 Eeigen=-9918.5402784494836 (Hartree) NormRD= 0.0000000000484 SCF= 52 Eeigen=-9918.5402784293619 (Hartree) NormRD= 0.0000000000483 SCF= 53 Eeigen=-9918.5402784092694 (Hartree) NormRD= 0.0000000000482 SCF= 54 Eeigen=-9918.5402783892223 (Hartree) NormRD= 0.0000000000481 SCF= 55 Eeigen=-9918.5402783692298 (Hartree) NormRD= 0.0000000000480 SCF= 56 Eeigen=-9918.5402783492464 (Hartree) NormRD= 0.0000000000479 SCF= 57 Eeigen=-9918.5402783293393 (Hartree) NormRD= 0.0000000000478 SCF= 58 Eeigen=-9918.5402783094723 (Hartree) NormRD= 0.0000000000477 SCF= 59 Eeigen=-9918.5402782896163 (Hartree) NormRD= 0.0000000000476 SCF= 60 Eeigen=-9918.5402782697874 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2549.0245654262953 n= 2 l= 0 -439.8687798520601 n= 2 l= 1 -384.9659369948765 n= 3 l= 0 -101.3062602086952 n= 3 l= 1 -85.0289706078215 n= 3 l= 2 -66.2173960091723 n= 4 l= 0 -20.8950089269518 n= 4 l= 1 -15.5497717129547 n= 4 l= 2 -8.7500081433797 n= 4 l= 3 -1.2186713650020 n= 5 l= 0 -2.8957494379613 n= 5 l= 1 -1.5828482800725 n= 5 l= 2 -0.1614945527643 n= 6 l= 0 -0.2064830724522 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9918.5402782697874 Ekin = 17959.2496429405910 EHart = 6314.9547797290052 Exc = -320.3533172782769 Eec = -40091.2620042464550 Etot = Ekin + EHart + Exc + Eec Etot = -16137.4108988551361 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.89578429955175 l mu 0 1 -0.21118743813085 l mu 0 2 0.10203170409853 l mu 0 3 0.48246057464283 l mu 0 4 1.03025291762955 l mu 0 5 1.73391004030220 l mu 0 6 2.58390422794392 l mu 0 7 3.57292616169048 l mu 0 8 4.69359546532466 l mu 0 9 5.93825321245741 l mu 0 10 7.29949077074208 l mu 0 11 8.77173708580683 l mu 0 12 10.35370102189511 l mu 0 13 12.04960966540905 l mu 0 14 13.86700407940556 l mu 1 0 -1.58287389565124 l mu 1 1 -0.03856724587900 l mu 1 2 0.21657366964165 l mu 1 3 0.63792172844963 l mu 1 4 1.21825922915014 l mu 1 5 1.95136788189610 l mu 1 6 2.83016964485966 l mu 1 7 3.84937676161762 l mu 1 8 5.00429389642479 l mu 1 9 6.29044811024603 l mu 1 10 7.70378611766102 l mu 1 11 9.24101028972662 l mu 1 12 10.90002459370141 l mu 1 13 12.68026786400093 l mu 1 14 14.58262938239494 l mu 2 0 -0.16148263983556 l mu 2 1 0.13464579371116 l mu 2 2 0.45104628134526 l mu 2 3 0.92724318746200 l mu 2 4 1.55223454969559 l mu 2 5 2.31989073372868 l mu 2 6 3.22644912664954 l mu 2 7 4.26839980761070 l mu 2 8 5.44292298854207 l mu 2 9 6.74789887488035 l mu 2 10 8.18211877230396 l mu 2 11 9.74527238604233 l mu 2 12 11.43755880970033 l mu 2 13 13.25915738422604 l mu 2 14 15.20987633779545 l mu 3 0 0.21677645643761 l mu 3 1 0.52040870929649 l mu 3 2 0.96259543227891 l mu 3 3 1.54212700933643 l mu 3 4 2.24729906479984 l mu 3 5 3.07225372570849 l mu 3 6 4.02206010200818 l mu 3 7 5.10438407372202 l mu 3 8 6.32353696801010 l mu 3 9 7.68343485741465 l mu 3 10 9.18520235390407 l mu 3 11 10.82408561294912 l mu 3 12 12.59396814481851 l mu 3 13 14.49295356999477 l mu 3 14 16.52212831486987 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15