Execution on n0156.lr6 ---------------------------------------------------------------------- ePolyScat Version E3 ---------------------------------------------------------------------- Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco https://epolyscat.droppages.com Please cite the following two papers when reporting results obtained with this program F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994). A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999). ---------------------------------------------------------------------- Starting at 2022-01-14 17:34:41.980 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test19 # # C2H6 staggered conformation, electron scattering # LMax 25 # maximum l to be used for wave functions EMax 60.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 0 # charge, formula type VCorr 'PZ' ScatEng 0.1 30. # list of scattering energies FegeEng 9.5 # Energy correction used in the fege potential ScatContSym 'EU' # Scattering symmetry LMaxK 10 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test19.g03' 'gaussian' GetBlms ExpOrb GetPot Scat + End of input reached + Data Record LMax - 25 + Data Record EMax - 60.0 + Data Record EngForm - 0 0 + Data Record VCorr - 'PZ' + Data Record ScatEng - 0.1 30. + Data Record FegeEng - 9.5 + Data Record ScatContSym - 'EU' + Data Record LMaxK - 10 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test19.g03' 'gaussian' ---------------------------------------------------------------------- GaussianCnv - read input from Gaussian output ---------------------------------------------------------------------- Conversion using g03 Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772083000000 Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Command line = #HF/D95 6D 10F SCF=TIGHT GFINPUT PUNCH=MO CardFlag = T Normal Mode flag = F Selecting orbitals from 1 to 9 number already selected 0 Number of orbitals selected is 9 Highest orbital read in is = 9 Time Now = 0.0120 Delta time = 0.0120 End GaussianCnv Atoms found 8 Coordinates in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 0.7680000000 Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 -0.7680000000 Z = 1 ZS = 1 r = 0.0000000000 1.0320820000 1.1683180000 Z = 1 ZS = 1 r = -0.8938100000 -0.5160410000 1.1683180000 Z = 1 ZS = 1 r = 0.8938100000 -0.5160410000 1.1683180000 Z = 1 ZS = 1 r = 0.0000000000 -1.0320820000 -1.1683180000 Z = 1 ZS = 1 r = -0.8938100000 0.5160410000 -1.1683180000 Z = 1 ZS = 1 r = 0.8938100000 0.5160410000 -1.1683180000 Maximum distance from expansion center is 1.5588975524 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group D3d Reduce angular grid using nthd = 2 nphid = 1 Found point group for abelian subgroup C2h Time Now = 0.0390 Delta time = 0.0270 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 6 0.76800 6 0.76800 2 0.00000 0.66206 0.74945 1 1.55890 1 1.55890 3 -0.57336 -0.33103 0.74945 1 1.55890 1 1.55890 4 0.57336 -0.33103 0.74945 1 1.55890 1 1.55890 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 1.00000 0.00000 0.00000 3 0.81930 -0.23166 0.52448 4 0.81930 0.23166 -0.52448 Computed default value of LMaxA = 16 Determining angular grid in GetAxMax LMax = 25 LMaxA = 16 LMaxAb = 50 MMax = 3 MMaxAbFlag = 1 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3 3 3 3 3 3 3 3 3 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 2 2 2 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 2 2 2 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 3 3 3 3 2 2 2 On the double L grid used for products For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D3d LMax 25 The dimension of each irreducable representation is A1G ( 1) A2G ( 1) EG ( 2) A1U ( 1) A2U ( 1) EU ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 2 3 6 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1G 1 1 53 1 1 1 A2G 1 2 36 1 -1 -1 EG 1 3 85 1 -1 -1 EG 2 4 85 1 1 1 A1U 1 5 37 -1 -1 1 A2U 1 6 55 -1 1 -1 EU 1 7 86 -1 -1 1 EU 2 8 86 -1 1 -1 Time Now = 0.4902 Delta time = 0.4512 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1G 1 0( 1) 1( 1) 2( 2) 3( 2) 4( 4) 5( 4) 6( 7) 7( 7) 8( 10) 9( 10) 10( 14) 11( 14) 12( 19) 13( 19) 14( 24) 15( 24) 16( 30) A2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 8) 11( 8) 12( 12) 13( 12) 14( 16) 15( 16) 16( 21) EG 1 0( 0) 1( 0) 2( 2) 3( 2) 4( 5) 5( 5) 6( 9) 7( 9) 8( 15) 9( 15) 10( 22) 11( 22) 12( 30) 13( 30) 14( 40) 15( 40) 16( 51) EG 2 0( 0) 1( 0) 2( 2) 3( 2) 4( 5) 5( 5) 6( 9) 7( 9) 8( 15) 9( 15) 10( 22) 11( 22) 12( 30) 13( 30) 14( 40) 15( 40) 16( 51) A1U 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 7) 10( 7) 11( 10) 12( 10) 13( 14) 14( 14) 15( 19) 16( 19) A2U 1 0( 0) 1( 1) 2( 1) 3( 3) 4( 3) 5( 5) 6( 5) 7( 8) 8( 8) 9( 12) 10( 12) 11( 16) 12( 16) 13( 21) 14( 21) 15( 27) 16( 27) EU 1 0( 0) 1( 1) 2( 1) 3( 3) 4( 3) 5( 7) 6( 7) 7( 12) 8( 12) 9( 18) 10( 18) 11( 26) 12( 26) 13( 35) 14( 35) 15( 45) 16( 45) EU 2 0( 0) 1( 1) 2( 1) 3( 3) 4( 3) 5( 7) 6( 7) 7( 12) 8( 12) 9( 18) 10( 18) 11( 26) 12( 26) 13( 35) 14( 35) 15( 45) 16( 45) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is C2h LMax 50 The dimension of each irreducable representation is AG ( 1) BG ( 1) AU ( 1) BU ( 1) Abelian axes 1 0.000000 1.000000 0.000000 2 0.000000 0.000000 1.000000 3 1.000000 0.000000 0.000000 Symmetry operation directions 1 0.000000 0.000000 1.000000 ang = 0 1 type = 0 axis = 3 2 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3 3 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 3 4 -1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 3 irep = 1 sym =AG 1 eigs = 1 1 1 1 irep = 2 sym =BG 1 eigs = 1 1 -1 -1 irep = 3 sym =AU 1 eigs = 1 -1 -1 1 irep = 4 sym =BU 1 eigs = 1 -1 1 -1 Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 2 3 4 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group AG 1 1 676 1 1 1 BG 1 2 650 1 -1 -1 AU 1 3 625 -1 -1 1 BU 1 4 650 -1 1 -1 Time Now = 1.0259 Delta time = 0.5357 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 7.2081171781 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 7.20812 Angs Factors to determine step sizes in the various regions: In regions controlled by Gaussians (HFacGauss) = 10.0 In regions controlled by the wave length (HFacWave) = 10.0 Factor used to control the minimum exponent at each center (MinExpFac) = 300.0 Maximum asymptotic kinetic energy (EMAx) = 60.00000 eV Maximum step size (MaxStep) = 7.20812 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.76800 Angs Alpha Max = 0.10800E+05 3 Center at = 1.55890 Angs Alpha Max = 0.30000E+03 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.26867E-02 0.02149 2 8 16 0.37255E-02 0.05130 3 8 24 0.59728E-02 0.09908 4 8 32 0.79967E-02 0.16305 5 8 40 0.93321E-02 0.23771 6 8 48 0.95358E-02 0.31400 7 8 56 0.87995E-02 0.38439 8 8 64 0.78436E-02 0.44714 9 8 72 0.68236E-02 0.50173 10 8 80 0.63576E-02 0.55259 11 8 88 0.66641E-02 0.60590 12 8 96 0.73071E-02 0.66436 13 8 104 0.47203E-02 0.70212 14 8 112 0.30004E-02 0.72613 15 8 120 0.19072E-02 0.74138 16 8 128 0.12123E-02 0.75108 17 8 136 0.77538E-03 0.75728 18 8 144 0.58340E-03 0.76195 19 8 152 0.51623E-03 0.76608 20 8 160 0.23984E-03 0.76800 21 8 168 0.50920E-03 0.77207 22 8 176 0.54286E-03 0.77642 23 8 184 0.66917E-03 0.78177 24 8 192 0.10153E-02 0.78989 25 8 200 0.16142E-02 0.80281 26 8 208 0.25663E-02 0.82334 27 8 216 0.40801E-02 0.85598 28 8 224 0.64868E-02 0.90787 29 8 232 0.10313E-01 0.99038 30 8 240 0.11944E-01 1.08593 31 8 248 0.13096E-01 1.19069 32 8 256 0.14360E-01 1.30557 33 8 264 0.11537E-01 1.39786 34 8 272 0.73343E-02 1.45654 35 8 280 0.46865E-02 1.49403 36 8 288 0.35128E-02 1.52213 37 8 296 0.31008E-02 1.54694 38 8 304 0.14948E-02 1.55890 39 8 312 0.30552E-02 1.58334 40 8 320 0.32571E-02 1.60940 41 8 328 0.40150E-02 1.64152 42 8 336 0.60918E-02 1.69025 43 8 344 0.96851E-02 1.76773 44 8 352 0.15398E-01 1.89091 45 8 360 0.22804E-01 2.07335 46 8 368 0.25004E-01 2.27338 47 8 376 0.27416E-01 2.49271 48 8 384 0.34257E-01 2.76677 49 8 392 0.44585E-01 3.12345 50 8 400 0.47865E-01 3.50637 51 8 408 0.50675E-01 3.91177 52 8 416 0.53100E-01 4.33657 53 8 424 0.55205E-01 4.77821 54 8 432 0.57043E-01 5.23455 55 8 440 0.58655E-01 5.70380 56 8 448 0.60078E-01 6.18442 57 8 456 0.61338E-01 6.67512 58 8 464 0.62460E-01 7.17480 59 8 472 0.41651E-02 7.20812 Time Now = 1.0396 Delta time = 0.0137 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 25 Maximum scattering m (mmaxs) = 25 Maximum numerical integration l (lmaxi) = 50 Maximum numerical integration m (mmaxi) = 50 Maximum l to include in the asymptotic region (lmasym) = 16 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 60.00000 Print flag (iprnfg) = 0 lmasymtyts = 16 Actual value of lmasym found = 16 Number of regions of the same l expansion (NAngReg) = 11 Angular regions 1 L = 2 from ( 1) 0.00269 to ( 7) 0.01881 2 L = 4 from ( 8) 0.02149 to ( 15) 0.04757 3 L = 6 from ( 16) 0.05130 to ( 23) 0.09311 4 L = 8 from ( 24) 0.09908 to ( 31) 0.15506 5 L = 16 from ( 32) 0.16305 to ( 63) 0.43930 6 L = 24 from ( 64) 0.44714 to ( 79) 0.54623 7 L = 25 from ( 80) 0.55259 to ( 240) 1.08593 8 L = 24 from ( 241) 1.09902 to ( 247) 1.17760 9 L = 25 from ( 248) 1.19069 to ( 360) 2.07335 10 L = 24 from ( 361) 2.09835 to ( 376) 2.49271 11 L = 16 from ( 377) 2.52697 to ( 472) 7.20812 There are 2 angular regions for computing spherical harmonics 1 lval = 16 2 lval = 25 Maximum number of processors is 58 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 64 Proc id = 1 Last grid point = 88 Proc id = 2 Last grid point = 104 Proc id = 3 Last grid point = 128 Proc id = 4 Last grid point = 144 Proc id = 5 Last grid point = 160 Proc id = 6 Last grid point = 184 Proc id = 7 Last grid point = 200 Proc id = 8 Last grid point = 216 Proc id = 9 Last grid point = 240 Proc id = 10 Last grid point = 256 Proc id = 11 Last grid point = 280 Proc id = 12 Last grid point = 296 Proc id = 13 Last grid point = 312 Proc id = 14 Last grid point = 336 Proc id = 15 Last grid point = 352 Proc id = 16 Last grid point = 368 Proc id = 17 Last grid point = 400 Proc id = 18 Last grid point = 440 Proc id = 19 Last grid point = 472 Time Now = 1.1602 Delta time = 0.1206 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -11.221219 A1G 1 at max irg = 168 r = 0.77207 2 Orig 2 Eng = -11.220649 A2U 1 at max irg = 168 r = 0.77207 3 Orig 3 Eng = -1.014625 A1G 1 at max irg = 176 r = 0.77642 4 Orig 4 Eng = -0.837558 A2U 1 at max irg = 256 r = 1.30557 5 Orig 5 Eng = -0.591694 EU 1 at max irg = 264 r = 1.39786 6 Orig 6 Eng = -0.591694 EU 2 at max irg = 264 r = 1.39786 7 Orig 7 Eng = -0.505722 A1G 1 at max irg = 80 r = 0.55259 8 Orig 8 Eng = -0.479629 EG 1 at max irg = 288 r = 1.52213 9 Orig 9 Eng = -0.479629 EG 2 at max irg = 288 r = 1.52213 Rotation coefficients for orbital 1 grp = 1 A1G 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 A2U 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 A1G 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 A2U 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 EU 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 6 grp = 5 EU 2 1 0.0000000000 2 1.0000000000 Rotation coefficients for orbital 7 grp = 6 A1G 1 1 1.0000000000 Rotation coefficients for orbital 8 grp = 7 EG 1 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 9 grp = 7 EG 2 1 0.0000000000 2 1.0000000000 Number of orbital groups and degeneracis are 7 1 1 1 1 2 1 2 Number of orbital groups and number of electrons when fully occupied 7 2 2 2 2 4 2 4 Time Now = 1.2881 Delta time = 0.1279 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 7 Orbital 1 of A1G 1 symmetry normalization integral = 0.99687018 Orbital 2 of A2U 1 symmetry normalization integral = 0.99734509 Orbital 3 of A1G 1 symmetry normalization integral = 0.99985465 Orbital 4 of A2U 1 symmetry normalization integral = 0.99990156 Orbital 5 of EU 1 symmetry normalization integral = 0.99998728 Orbital 6 of A1G 1 symmetry normalization integral = 0.99999127 Orbital 7 of EG 1 symmetry normalization integral = 0.99997926 Time Now = 1.5034 Delta time = 0.2153 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 18.00000000 Time Now = 1.5132 Delta time = 0.0098 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.18000000E+02 facnorm = 0.10000000E+01 Time Now = 1.5979 Delta time = 0.0847 Electronic part Time Now = 1.6595 Delta time = 0.0616 End StPot ---------------------------------------------------------------------- vcppol - VCP polarization potential program ---------------------------------------------------------------------- Time Now = 1.6871 Delta time = 0.0276 End VcpPol + Command Scat + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.95000000E+01 eV Do E = 0.10000000E+00 eV ( 0.36749326E-02 AU) Time Now = 1.7056 Delta time = 0.0186 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = EU 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 10 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 59 Number of partial waves (np) = 86 Number of asymptotic solutions on the right (NAsymR) = 18 Number of asymptotic solutions on the left (NAsymL) = 18 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 18 Maximum in the asymptotic region (lpasym) = 16 Number of partial waves in the asymptotic region (npasym) = 45 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 289 Found polarization potential Maximum l used in usual function (lmax) = 25 Maximum m used in usual function (LMax) = 25 Maxamum l used in expanding static potential (lpotct) = 50 Maximum l used in exapnding the exchange potential (lmaxab) = 50 Higest l included in the expansion of the wave function (lnp) = 25 Higest l included in the K matrix (lna) = 9 Highest l used at large r (lpasym) = 16 Higest l used in the asymptotic potential (lpzb) = 32 Maximum L used in the homogeneous solution (LMaxHomo) = 16 Number of partial waves in the homogeneous solution (npHomo) = 45 Time Now = 1.7183 Delta time = 0.0127 Energy independent setup Compute solution for E = 0.1000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.21094237E-14 Asymp Coef = -0.15495365E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.25095645E-03 Asymp Moment = 0.70668014E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.14490209E-03 Asymp Moment = 0.40803666E-01 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52041704E-17 Asymp Moment = -0.14654670E-14 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.52919744E-15 i = 2 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.52915071E-15 i = 3 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.52910811E-15 i = 4 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.52907192E-15 For potential 3 i = 1 exps = -0.18007176E+01 -0.85801564E-01 stpote = -0.35472923E-05 i = 2 exps = -0.18007178E+01 -0.85799614E-01 stpote = -0.35472960E-05 i = 3 exps = -0.18007179E+01 -0.85797827E-01 stpote = -0.35472994E-05 i = 4 exps = -0.18007180E+01 -0.85796303E-01 stpote = -0.35473023E-05 Number of asymptotic regions = 30 Final point in integration = 0.45261673E+03 Angstroms Time Now = 10.0171 Delta time = 8.2988 End SolveHomo REAL PART - Final K matrix ROW 1 0.10152499E-01-0.84878688E-04-0.63380520E-03-0.15090324E-07-0.22126300E-05 0.57615682E-06-0.12793068E-05-0.16904424E-09 0.54139451E-11-0.75476732E-09 0.31719716E-09-0.22146061E-10 0.27922450E-15-0.13242751E-12 0.27665910E-13 0.98640794E-14-0.27261705E-14 0.89705373E-13 ROW 2 -0.84878699E-04 0.16112002E-04-0.86835797E-05 0.36544991E-05 0.10740109E-07 -0.19906095E-03 0.27761801E-05 0.25374858E-14 0.28438463E-06-0.91409461E-10 -0.15664128E-06-0.48024177E-07-0.90083923E-11 0.36362240E-15 0.57818053E-10 0.31203510E-12-0.17891394E-11-0.15255090E-10 ROW 3 -0.63380519E-03-0.86835797E-05-0.65947301E-03 0.32090394E-08-0.75406223E-06 -0.29712877E-05-0.24050699E-03 0.28760046E-09-0.18315175E-09-0.22530930E-06 0.94637076E-07-0.20245883E-06-0.64491115E-16-0.48319851E-11 0.94597864E-12 -0.54701215E-10 0.28352083E-10-0.20977499E-11 ROW 4 -0.15091379E-07 0.36544991E-05 0.32090328E-08 0.50502148E-03 0.76955898E-11 -0.17275124E-05-0.52286609E-09 0.46996498E-08-0.45801617E-04-0.16972243E-11 0.16826741E-06 0.38703682E-10-0.75638447E-07 0.42614636E-12-0.15077600E-07 0.30846583E-13-0.17464325E-08-0.94786466E-12 ROW 5 -0.22126373E-05 0.10740119E-07-0.75406224E-06 0.76955898E-11 0.20399829E-03 -0.83360271E-08 0.20726123E-05 0.79845180E-06 0.96587597E-12-0.72864573E-04 0.41932829E-09-0.33418890E-06 0.25216056E-16 0.82304151E-07-0.16480235E-12 -0.28512123E-07-0.27863560E-11 0.47535598E-08 ROW 6 0.57614740E-06-0.19906095E-03-0.29712877E-05-0.17275124E-05-0.83360271E-08 -0.20233966E-03-0.60057504E-06-0.15020115E-14 0.97978229E-07 0.29177972E-08 -0.10850684E-03 0.58975859E-06 0.36615672E-10 0.33340032E-15 0.63900389E-07 -0.10970680E-10-0.51290638E-07-0.16702022E-07 ROW 7 -0.12793089E-05 0.27761801E-05-0.24050699E-03-0.52286609E-09 0.20726123E-05 -0.60057504E-06-0.30480291E-03-0.14967202E-09 0.23918379E-09 0.25573258E-06 -0.60117426E-06-0.11743942E-03-0.33638338E-16 0.33337242E-10-0.18514993E-10 -0.50473618E-07 0.26037568E-07-0.57875547E-07 ROW 8 -0.16904449E-09 0.25379383E-14 0.28760046E-09 0.46996498E-08 0.79845180E-06 -0.15020117E-14-0.14967202E-09 0.28922411E-03-0.19315439E-08-0.34977754E-06 0.12367364E-14 0.31749993E-10-0.88071222E-12-0.21235132E-04 0.50239872E-10 0.31338654E-07-0.12978696E-15-0.26591431E-11 ROW 9 0.54134459E-11 0.28438463E-06-0.18315176E-09-0.45801617E-04 0.96587597E-12 0.97978229E-07 0.23918379E-09-0.19315439E-08 0.60924343E-04-0.42072555E-12 -0.54851487E-06-0.94549844E-10-0.21612603E-06 0.21726560E-08-0.45529946E-04 -0.68312542E-12 0.10596777E-06 0.12742927E-10 ROW 10 -0.75477076E-09-0.91409454E-10-0.22530930E-06-0.16972243E-11-0.72864573E-04 0.29177972E-08 0.25573258E-06-0.34977754E-06-0.42072555E-12-0.25119447E-04 -0.48765551E-08 0.48022971E-06 0.25591581E-16 0.12372138E-06-0.24862298E-12 -0.54523541E-04 0.31935170E-09-0.14444718E-06 ROW 11 0.31719697E-09-0.15664128E-06 0.94637076E-07 0.16826741E-06 0.41932829E-09 -0.10850684E-03-0.60117426E-06 0.12367356E-14-0.54851487E-06-0.48765551E-08 -0.14021067E-03-0.11476093E-06-0.29970045E-10-0.12222841E-15-0.64699750E-07 0.13968541E-08-0.66518128E-04 0.19531460E-06 ROW 12 -0.22146016E-10-0.48024177E-07-0.20245883E-06 0.38703682E-10-0.33418890E-06 0.58975859E-06-0.11743942E-03 0.31749993E-10-0.94549844E-10 0.48022971E-06 -0.11476093E-06-0.16904319E-03 0.22814097E-16-0.37905362E-10 0.39657809E-10 0.13279148E-06-0.19690972E-06-0.69521087E-04 ROW 13 0.27920860E-15-0.90083923E-11-0.64490611E-16-0.75638447E-07 0.25215953E-16 0.36615672E-10-0.33638324E-16-0.88071222E-12-0.21612603E-06 0.25591676E-16 -0.29970045E-10 0.22814192E-16 0.12470112E-03-0.57349554E-12 0.16200647E-06 -0.26273725E-16 0.85240202E-11-0.67243370E-17 ROW 14 -0.13242793E-12 0.36362318E-15-0.48319851E-11 0.42614636E-12 0.82304151E-07 0.33340030E-15 0.33337242E-10-0.21235132E-04 0.21726560E-08 0.12372138E-06 -0.12222847E-15-0.37905362E-10-0.57349554E-12 0.69810508E-04-0.20898566E-08 -0.19680024E-06 0.48323500E-15 0.13761599E-10 ROW 15 0.27666020E-13 0.57818053E-10 0.94597864E-12-0.15077600E-07-0.16480235E-12 0.63900389E-07-0.18514993E-10 0.50239872E-10-0.45529946E-04-0.24862298E-12 -0.64699750E-07 0.39657809E-10 0.16200647E-06-0.20898566E-08-0.18208823E-04 -0.47763085E-12-0.18904838E-06-0.23186852E-10 ROW 16 0.98635397E-14 0.31203510E-12-0.54701214E-10 0.30846583E-13-0.28512123E-07 -0.10970680E-10-0.50473618E-07 0.31338654E-07-0.68312542E-12-0.54523541E-04 0.13968541E-08 0.13279148E-06-0.26273285E-16-0.19680024E-06-0.47763085E-12 -0.51277748E-04-0.31810670E-08 0.15144477E-06 ROW 17 -0.27260998E-14-0.17891386E-11 0.28352083E-10-0.17464325E-08-0.27863560E-11 -0.51290638E-07 0.26037568E-07-0.12978697E-15 0.10596777E-06 0.31935170E-09 -0.66518128E-04-0.19690972E-06 0.85240202E-11 0.48323482E-15-0.18904838E-06 -0.31810670E-08-0.95421985E-04-0.33686213E-07 ROW 18 0.89732202E-13-0.15255090E-10-0.20977492E-11-0.94786466E-12 0.47535598E-08 -0.16702022E-07-0.57875547E-07-0.26591431E-11 0.12742927E-10-0.14444718E-06 0.19531460E-06-0.69521087E-04-0.67241890E-17 0.13761599E-10-0.23186852E-10 0.15144477E-06-0.33686213E-07-0.10646388E-03 eigenphases -0.8148736E-03 -0.3638648E-03 -0.2961222E-03 -0.1619656E-03 -0.1347401E-03 -0.1015893E-03 -0.4255140E-04 -0.3963542E-04 -0.3115440E-04 0.3123636E-05 0.6777502E-04 0.7764256E-04 0.1247027E-03 0.1458165E-03 0.2260744E-03 0.2912717E-03 0.5097798E-03 0.1018989E-01 eigenphase sum 0.964958E-02 scattering length= -0.11256 eps+pi 0.315124E+01 eps+2*pi 0.629283E+01 MaxIter = 6 c.s. = 0.05037525 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.27967510E-08 Time Now = 33.1479 Delta time = 23.1308 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.95000000E+01 eV Do E = 0.30000000E+02 eV ( 0.11024798E+01 AU) Time Now = 33.1714 Delta time = 0.0235 End Fege ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = EU 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 10 Maximum number of iterations (itmax) = 15 Convergence criterion on change in rmsq k matrix (cutkdf) = 0.10000000E-05 Maximum l to include in potential (lpotct) = -1 No exchange flag = F Runge Kutta factor used (RungeKuttaFac) = 4 Error estimate for integrals used in convergence test (EpsIntError) = 0.10000000E-07 General print flag (iprnfg) = 0 Number of integration regions (NIntRegionR) = 40 Factor for number of points in asymptotic region (HFacWaveAsym) = 10.0 Asymptotic cutoff (EpsAsym) = 0.10000000E-06 Asymptotic cutoff type (iAsymCond) = 1 Number of integration regions used = 59 Number of partial waves (np) = 86 Number of asymptotic solutions on the right (NAsymR) = 18 Number of asymptotic solutions on the left (NAsymL) = 18 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 18 Maximum in the asymptotic region (lpasym) = 16 Number of partial waves in the asymptotic region (npasym) = 45 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 289 Found polarization potential Maximum l used in usual function (lmax) = 25 Maximum m used in usual function (LMax) = 25 Maxamum l used in expanding static potential (lpotct) = 50 Maximum l used in exapnding the exchange potential (lmaxab) = 50 Higest l included in the expansion of the wave function (lnp) = 25 Higest l included in the K matrix (lna) = 9 Highest l used at large r (lpasym) = 16 Higest l used in the asymptotic potential (lpzb) = 32 Maximum L used in the homogeneous solution (LMaxHomo) = 16 Number of partial waves in the homogeneous solution (npHomo) = 45 Time Now = 33.1825 Delta time = 0.0111 Energy independent setup Compute solution for E = 30.0000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.00000000E+00 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.21094237E-14 Asymp Coef = -0.15495365E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.25095645E-03 Asymp Moment = 0.70668014E-01 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.14490209E-03 Asymp Moment = 0.40803666E-01 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.52041704E-17 Asymp Moment = -0.14654670E-14 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.13144815E-15 i = 2 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.13156664E-15 i = 3 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.13167541E-15 i = 4 exps = -0.54485470E+02 -0.20000000E+01 stpote = -0.13176840E-15 For potential 3 i = 1 exps = -0.18007176E+01 -0.85801564E-01 stpote = -0.35472923E-05 i = 2 exps = -0.18007178E+01 -0.85799614E-01 stpote = -0.35472960E-05 i = 3 exps = -0.18007179E+01 -0.85797827E-01 stpote = -0.35472994E-05 i = 4 exps = -0.18007180E+01 -0.85796303E-01 stpote = -0.35473023E-05 Number of asymptotic regions = 68 Final point in integration = 0.67585798E+02 Angstroms Time Now = 43.4456 Delta time = 10.2631 End SolveHomo REAL PART - Final K matrix ROW 1 -0.34259587E+01-0.54411824E+01 0.40804852E+01-0.10724642E+00-0.59065585E+00 -0.13483994E+01-0.10925392E+00-0.77175414E-02-0.48905102E-01-0.10662373E+00 -0.22835870E-01-0.94493764E-01-0.58380004E-04-0.16774767E-02-0.37415438E-02 -0.49077469E-02 0.15491109E-02-0.18901157E-02 ROW 2 -0.54411824E+01-0.10676289E+02 0.13874494E+02-0.18366548E+00-0.11954651E+01 -0.27996547E+01 0.64381398E+00-0.15601309E-01-0.88207871E-01-0.19631827E+00 -0.72630331E-01-0.13843972E+00-0.33160927E-03-0.29498284E-02-0.60564708E-02 -0.83435301E-02 0.70017645E-03-0.15230138E-02 ROW 3 0.40804852E+01 0.13874494E+02-0.16431000E+02 0.24535811E+00 0.12673679E+01 0.34676301E+01-0.77918727E+00 0.16212632E-01 0.10761653E+00 0.19972523E+00 0.96213226E-01 0.14804637E+00 0.29785085E-03 0.28227717E-02 0.73203759E-02 0.81448153E-02 0.43297125E-04 0.12730512E-02 ROW 4 -0.10724643E+00-0.18366548E+00 0.24535811E+00 0.12144304E+00-0.20827687E-01 -0.61223517E-01 0.14895705E-01-0.26776612E-03 0.14402074E-01-0.35192761E-02 -0.36533254E-02-0.26044078E-02-0.14964589E-03-0.48096597E-04 0.57953528E-03 -0.17108009E-03 0.19711538E-04-0.10832363E-03 ROW 5 -0.59065585E+00-0.11954651E+01 0.12673679E+01-0.20827687E-01 0.10809871E+00 -0.30549206E+00 0.98745107E-01 0.65741165E-02-0.90585180E-02 0.85894593E-02 -0.10568643E-01-0.11623708E-01-0.32410668E-04 0.83711240E-03-0.66143306E-03 -0.19924617E-03 0.64105879E-05-0.66567951E-03 ROW 6 -0.13483994E+01-0.27996546E+01 0.34676301E+01-0.61223517E-01-0.30549206E+00 -0.43687603E+00 0.12169034E+00-0.40883192E-02-0.15035685E-01-0.45903145E-01 0.13793431E-02-0.21260684E-01-0.58824155E-04-0.74288238E-03 0.14699739E-03 -0.15374111E-02-0.43147923E-03 0.50639878E-03 ROW 7 -0.10925392E+00 0.64381398E+00-0.77918727E+00 0.14895707E-01 0.98745107E-01 0.12169034E+00 0.23397742E+00 0.14626096E-02 0.76270480E-02 0.13963605E-01 -0.14094411E-01 0.20778730E-01-0.35498673E-04 0.51909470E-03 0.37554345E-03 -0.49046401E-03-0.38165107E-03-0.66404494E-03 ROW 8 -0.77175414E-02-0.15601308E-01 0.16212631E-01-0.26776612E-03 0.65741165E-02 -0.40883192E-02 0.14626096E-02 0.58015615E-01-0.12133047E-03-0.26375460E-02 -0.15941681E-03-0.12184556E-03-0.10074791E-05 0.54695754E-02-0.84900534E-05 0.17930393E-03 0.11777768E-04-0.56346838E-04 ROW 9 -0.48905104E-01-0.88207871E-01 0.10761653E+00 0.14402074E-01-0.90585179E-02 -0.15035685E-01 0.76270479E-02-0.12133047E-03 0.87564987E-01-0.13215352E-02 -0.96242714E-02-0.71173350E-03-0.32480719E-02-0.23447332E-04 0.72534655E-02 -0.80148977E-04 0.73432211E-03-0.55686916E-04 ROW 10 -0.10662371E+00-0.19631826E+00 0.19972522E+00-0.35192761E-02 0.85894595E-02 -0.45903145E-01 0.13963605E-01-0.26375460E-02-0.13215352E-02 0.90425409E-01 -0.19841473E-02 0.80392998E-02-0.49358582E-05 0.26165176E-02-0.41326138E-04 0.64187153E-02-0.82281430E-04-0.16315636E-02 ROW 11 -0.22835870E-01-0.72630331E-01 0.96213226E-01-0.36533254E-02-0.10568643E-01 0.13793433E-02-0.14094411E-01-0.15941681E-03-0.96242714E-02-0.19841473E-02 0.89133525E-01-0.37170407E-02 0.23201962E-04-0.63175393E-04-0.86904130E-03 0.72422349E-04 0.43280930E-02 0.34206153E-02 ROW 12 -0.94493765E-01-0.13843972E+00 0.14804637E+00-0.26044078E-02-0.11623708E-01 -0.21260684E-01 0.20778731E-01-0.12184556E-03-0.71173350E-03 0.80392998E-02 -0.37170407E-02 0.85835163E-01 0.10073588E-04-0.45278694E-04 0.14094912E-03 0.23988230E-02-0.37987784E-02 0.36180233E-02 ROW 13 -0.58377513E-04-0.33160912E-03 0.29785087E-03-0.14964589E-03-0.32410612E-04 -0.58824128E-04-0.35498564E-04-0.10074784E-05-0.32480719E-02-0.49358500E-05 0.23201959E-04 0.10073592E-04 0.31959475E-01-0.72276104E-06 0.17126449E-02 -0.14831918E-05 0.24100951E-04 0.35625333E-05 ROW 14 -0.16774756E-02-0.29498290E-02 0.28227714E-02-0.48096629E-04 0.83711213E-03 -0.74288291E-03 0.51909405E-03 0.54695754E-02-0.23447351E-04 0.26165176E-02 -0.63175360E-04-0.45278770E-04-0.72276104E-06 0.35795041E-01-0.18442940E-05 -0.25101361E-02 0.24864708E-05 0.35645115E-04 ROW 15 -0.37415606E-02-0.60564781E-02 0.73203737E-02 0.57953524E-03-0.66143329E-03 0.14699741E-03 0.37554399E-03-0.84900581E-05 0.72534655E-02-0.41326247E-04 -0.86904121E-03 0.14094914E-03 0.17126449E-02-0.18442940E-05 0.38703304E-01 0.97426441E-05-0.31476739E-02-0.65739577E-04 ROW 16 -0.49077471E-02-0.83435299E-02 0.81448152E-02-0.17108009E-03-0.19924616E-03 -0.15374111E-02-0.49046402E-03 0.17930394E-03-0.80148977E-04 0.64187153E-02 0.72422349E-04 0.23988230E-02-0.14831920E-05-0.25101361E-02 0.97426775E-05 0.38570604E-01-0.60852192E-04 0.27417631E-02 ROW 17 0.15491110E-02 0.70017642E-03 0.43297166E-04 0.19711538E-04 0.64105880E-05 -0.43147925E-03-0.38165110E-03 0.11777768E-04 0.73432211E-03-0.82281430E-04 0.43280930E-02-0.37987784E-02 0.24100951E-04 0.24864684E-05-0.31476739E-02 -0.60852192E-04 0.37340912E-01-0.67069045E-03 ROW 18 -0.18901203E-02-0.15230139E-02 0.12730507E-02-0.10832360E-03-0.66567889E-03 0.50639903E-03-0.66404474E-03-0.56346823E-04-0.55686903E-04-0.16315636E-02 0.34206154E-02 0.36180234E-02 0.35625333E-05 0.35645115E-04-0.65739577E-04 0.27417631E-02-0.67069045E-03 0.36842495E-01 eigenphases -0.1537791E+01 -0.1204258E+01 0.3079793E-01 0.3204807E-01 0.3440674E-01 0.3573452E-01 0.4052498E-01 0.4079581E-01 0.5848908E-01 0.7503191E-01 0.7824765E-01 0.9228386E-01 0.9747770E-01 0.1297488E+00 0.1884809E+00 0.2630892E+00 0.3300199E+00 0.9721514E+00 eigenphase sum-0.242721E+00 scattering length= 0.16675 eps+pi 0.289887E+01 eps+2*pi 0.604046E+01 MaxIter = 8 c.s. = 4.49771862 rmsk= 0.00000000 Abs eps 0.79372701E-05 Rel eps 0.36871445E-04 Time Now = 110.2917 Delta time = 66.8461 End ScatStab Time Now = 110.2925 Delta time = 0.0008 Finalize