Execution on n0159.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 17:34:42.420 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test27 # # positron scattering from CH4 in A1 symmetry # LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm 0 0 # no charge on the molecule and all orbitals are doubly occupied VCorr 'BN' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function ScatContSym 'A1' # Scattering symmetry LMaxK 3 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test27.g03' 'gaussian' GetBlms ExpOrb GetPot GrnType 1 ScatPos 0.1 0.5 1.0 TotalCrossSection + End of input reached + Data Record LMax - 15 + Data Record EMax - 50.0 + Data Record EngForm - 0 0 + Data Record VCorr - 'BN' + Data Record AsyPol + 0.25 / 1 / 1 / 1 / 17.50 / 3 / 0 + Data Record ScatContSym - 'A1' + Data Record LMaxK - 3 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test27.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/STO-3G SCF=TIGHT 6D 10F GFINPUT PUNCH=MO CardFlag = T Normal Mode flag = F Selecting orbitals from 1 to 5 number already selected 0 Number of orbitals selected is 5 Highest orbital read in is = 5 Time Now = 0.0211 Delta time = 0.0211 End GaussianCnv Atoms found 5 Coordinates in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 0.0000000000 Z = 1 ZS = 1 r = 0.6254700000 0.6254700000 0.6254700000 Z = 1 ZS = 1 r = -0.6254700000 -0.6254700000 0.6254700000 Z = 1 ZS = 1 r = 0.6254700000 -0.6254700000 -0.6254700000 Z = 1 ZS = 1 r = -0.6254700000 0.6254700000 -0.6254700000 Maximum distance from expansion center is 1.0833458186 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group Td Reduce angular grid using nthd = 1 nphid = 4 Found point group for abelian subgroup D2 Time Now = 0.0611 Delta time = 0.0399 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 2 0.57735 0.57735 0.57735 1 1.08335 3 -0.57735 -0.57735 0.57735 1 1.08335 4 0.57735 -0.57735 -0.57735 1 1.08335 5 -0.57735 0.57735 -0.57735 1 1.08335 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 0.81650 -0.40825 -0.40825 3 0.81650 -0.40825 0.40825 4 0.81650 0.40825 0.40825 5 0.81650 0.40825 -0.40825 Computed default value of LMaxA = 13 Determining angular grid in GetAxMax LMax = 15 LMaxA = 13 LMaxAb = 30 MMax = 3 MMaxAbFlag = 1 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 -1 -1 For axis 2 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 3 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 4 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 For axis 5 mvals: -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 3 3 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 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 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 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 For axis 5 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 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is Td LMax 15 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) E ( 2) T1 ( 3) T2 ( 3) Number of symmetry operations in the abelian subgroup (excluding E) = 3 The operations are - 8 11 14 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group A1 1 1 15 1 1 1 A2 1 2 7 1 1 1 E 1 3 20 1 1 1 E 2 4 20 1 1 1 T1 1 5 27 -1 -1 1 T1 2 6 27 -1 1 -1 T1 3 7 27 1 -1 -1 T2 1 8 36 -1 -1 1 T2 2 9 36 -1 1 -1 T2 3 10 36 1 -1 -1 Time Now = 0.2938 Delta time = 0.2327 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA A1 1 0( 1) 1( 1) 2( 1) 3( 2) 4( 3) 5( 3) 6( 4) 7( 5) 8( 6) 9( 7) 10( 8) 11( 9) 12( 11) 13( 12) A2 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 1) 9( 2) 10( 3) 11( 3) 12( 4) 13( 5) E 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 3) 6( 4) 7( 5) 8( 7) 9( 8) 10( 10) 11( 12) 12( 14) 13( 16) E 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 3) 6( 4) 7( 5) 8( 7) 9( 8) 10( 10) 11( 12) 12( 14) 13( 16) T1 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) T1 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) T1 3 0( 0) 1( 0) 2( 0) 3( 1) 4( 2) 5( 3) 6( 4) 7( 6) 8( 8) 9( 10) 10( 12) 11( 15) 12( 18) 13( 21) T2 1 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) 12( 24) 13( 28) T2 2 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) 12( 24) 13( 28) T2 3 0( 0) 1( 1) 2( 2) 3( 3) 4( 4) 5( 6) 6( 8) 7( 10) 8( 12) 9( 15) 10( 18) 11( 21) 12( 24) 13( 28) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2 LMax 30 The dimension of each irreducable representation is A ( 1) B1 ( 1) B2 ( 1) B3 ( 1) Abelian axes 1 1.000000 0.000000 0.000000 2 0.000000 1.000000 0.000000 3 0.000000 0.000000 1.000000 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 = 2 axis = 3 3 1.000000 0.000000 0.000000 ang = 1 2 type = 2 axis = 1 4 0.000000 1.000000 0.000000 ang = 1 2 type = 2 axis = 2 irep = 1 sym =A 1 eigs = 1 1 1 1 irep = 2 sym =B1 1 eigs = 1 1 -1 -1 irep = 3 sym =B2 1 eigs = 1 -1 -1 1 irep = 4 sym =B3 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 A 1 1 241 1 1 1 B1 1 2 240 1 -1 -1 B2 1 3 240 -1 -1 1 B3 1 4 240 -1 1 -1 Time Now = 0.2996 Delta time = 0.0058 End SymGen + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 6.0716362768 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 6.07164 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) = 50.00000 eV Maximum step size (MaxStep) = 0.01058 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10800E+05 2 Center at = 1.08335 Angs Alpha Max = 0.30000E+03 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.50920E-03 0.00407 2 8 16 0.54286E-03 0.00842 3 8 24 0.66917E-03 0.01377 4 8 32 0.10153E-02 0.02189 5 8 40 0.16142E-02 0.03481 6 8 48 0.25663E-02 0.05534 7 8 56 0.40801E-02 0.08798 8 8 64 0.64868E-02 0.13987 9 8 72 0.10071E-01 0.22044 10 64 136 0.10584E-01 0.89779 11 8 144 0.84583E-02 0.96545 12 8 152 0.53694E-02 1.00841 13 8 160 0.37587E-02 1.03848 14 8 168 0.31773E-02 1.06390 15 8 176 0.24310E-02 1.08335 16 8 184 0.30552E-02 1.10779 17 8 192 0.32571E-02 1.13384 18 8 200 0.40150E-02 1.16596 19 8 208 0.60918E-02 1.21470 20 8 216 0.96851E-02 1.29218 21 64 280 0.10584E-01 1.96953 22 64 344 0.10584E-01 2.64687 23 64 408 0.10584E-01 3.32422 24 64 472 0.10584E-01 4.00157 25 64 536 0.10584E-01 4.67891 26 64 600 0.10584E-01 5.35626 27 64 664 0.10584E-01 6.03361 28 8 672 0.47537E-02 6.07164 Time Now = 0.3080 Delta time = 0.0084 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 15 Maximum scattering m (mmaxs) = 15 Maximum numerical integration l (lmaxi) = 30 Maximum numerical integration m (mmaxi) = 30 Maximum l to include in the asymptotic region (lmasym) = 13 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 50.00000 Print flag (iprnfg) = 0 lmasymtyts = 13 Actual value of lmasym found = 13 Number of regions of the same l expansion (NAngReg) = 10 Angular regions 1 L = 2 from ( 1) 0.00051 to ( 7) 0.00356 2 L = 5 from ( 8) 0.00407 to ( 23) 0.01310 3 L = 6 from ( 24) 0.01377 to ( 31) 0.02088 4 L = 7 from ( 32) 0.02189 to ( 47) 0.05277 5 L = 8 from ( 48) 0.05534 to ( 55) 0.08390 6 L = 10 from ( 56) 0.08798 to ( 63) 0.13338 7 L = 11 from ( 64) 0.13987 to ( 71) 0.21037 8 L = 13 from ( 72) 0.22044 to ( 119) 0.71787 9 L = 15 from ( 120) 0.72845 to ( 264) 1.80019 10 L = 13 from ( 265) 1.81077 to ( 672) 6.07164 There are 2 angular regions for computing spherical harmonics 1 lval = 13 2 lval = 15 Maximum number of processors is 83 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 80 Proc id = 1 Last grid point = 112 Proc id = 2 Last grid point = 144 Proc id = 3 Last grid point = 168 Proc id = 4 Last grid point = 200 Proc id = 5 Last grid point = 224 Proc id = 6 Last grid point = 248 Proc id = 7 Last grid point = 280 Proc id = 8 Last grid point = 312 Proc id = 9 Last grid point = 344 Proc id = 10 Last grid point = 376 Proc id = 11 Last grid point = 408 Proc id = 12 Last grid point = 448 Proc id = 13 Last grid point = 480 Proc id = 14 Last grid point = 512 Proc id = 15 Last grid point = 544 Proc id = 16 Last grid point = 576 Proc id = 17 Last grid point = 608 Proc id = 18 Last grid point = 640 Proc id = 19 Last grid point = 672 Time Now = 0.3280 Delta time = 0.0200 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -11.029715 A1 1 at max irg = 56 r = 0.08798 2 Orig 2 Eng = -0.911921 A1 1 at max irg = 120 r = 0.72845 3 Orig 3 Eng = -0.520362 T2 1 at max irg = 152 r = 1.00841 4 Orig 4 Eng = -0.520362 T2 2 at max irg = 152 r = 1.00841 5 Orig 5 Eng = -0.520362 T2 3 at max irg = 152 r = 1.00841 Rotation coefficients for orbital 1 grp = 1 A1 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 A1 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 T2 1 1 1.0000000000 2 -0.0000000000 3 0.0000000000 Rotation coefficients for orbital 4 grp = 3 T2 2 1 0.0000000000 2 1.0000000000 3 0.0000000000 Rotation coefficients for orbital 5 grp = 3 T2 3 1 -0.0000000000 2 -0.0000000000 3 1.0000000000 Number of orbital groups and degeneracis are 3 1 1 3 Number of orbital groups and number of electrons when fully occupied 3 2 2 6 Time Now = 0.3569 Delta time = 0.0289 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 3 Orbital 1 of A1 1 symmetry normalization integral = 0.99999999 Orbital 2 of A1 1 symmetry normalization integral = 0.99999913 Orbital 3 of T2 1 symmetry normalization integral = 0.99999811 Time Now = 0.3942 Delta time = 0.0373 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 10.00000000 Time Now = 0.3998 Delta time = 0.0056 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.10000000E+02 facnorm = 0.10000000E+01 Time Now = 0.4320 Delta time = 0.0322 Electronic part Time Now = 0.4341 Delta time = 0.0020 End StPot ---------------------------------------------------------------------- VcpBN - VCP Boronski and Nieminen polarization potential program ---------------------------------------------------------------------- Time Now = 0.4473 Delta time = 0.0132 End VcpBN ---------------------------------------------------------------------- AsyPol - Program to match polarization potential to asymptotic form ---------------------------------------------------------------------- Switching distance (SwitchD) = 0.25000 Number of terms in the asymptotic polarization potential (nterm) = 1 Term = 1 At center = 1 Explicit coordinates = 0.00000000E+00 0.00000000E+00 0.00000000E+00 Type = 1 Polarizability = 0.17500000E+02 au Last center is at (RCenterX) = 0.00000 Angs Radial matching parameter (icrtyp) = 3 Matching line type (ilntyp) = 0 Matching point is at r = 1.1441757114 Angs Matching uses curve crossing (iMatchType = 1) First nonzero weight at(RFirstWt) R = 0.38978 Angs Last point of the switching region (RLastWt) R= 1.88486 Angs Total asymptotic potential is 0.17500000E+02 a.u. Time Now = 0.4614 Delta time = 0.0141 End AsyPol + Data Record GrnType - 1 + Command ScatPos + 0.1 0.5 1.0 ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 3 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 = T 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 48 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 2 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 183 Changed sign of static potential for positron scattering Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 3 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 0.4715 Delta time = 0.0101 Energy independent setup Compute solution for E = 0.1000000000 eV Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.17500000E+02 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.44408921E-15 Asymp Coef = 0.16422672E-10 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.66105032E-18 Asymp Moment = 0.11125275E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.74845003E-18 Asymp Moment = -0.12596186E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.24256654E-03 Asymp Moment = -0.34700915E+00 (e Angs^(n-1)) For potential 2 For potential 3 i = 1 lvals = 6 6 stpote = 0.00000000E+00 second term = 0.00000000E+00 i = 2 lvals = 6 6 stpote = -0.12045389E-18 second term = 0.00000000E+00 i = 3 lvals = 6 6 stpote = 0.79744301E-19 second term = 0.00000000E+00 i = 4 lvals = 7 9 stpote = -0.11664108E-05 second term = -0.11664108E-05 Number of asymptotic regions = 8 Final point in integration = 0.22044724E+03 Angstroms Time Now = 2.7002 Delta time = 2.2287 End SolveHomo Final T matrix ROW 1 ( 0.32651115E+00, 0.87866933E+00) (-0.27404875E-04,-0.74038021E-04) ROW 2 (-0.27404875E-04,-0.74038021E-04) ( 0.12769677E-02, 0.16434544E-05) eigenphases 0.1276967E-02 0.1215012E+01 eigenphase sum 0.121629E+01 scattering length= -31.51293 eps+pi 0.435788E+01 eps+2*pi 0.749947E+01 MaxIter = 5 c.s. = 420.68693825 rmsk= 0.00000004 Abs eps 0.10000000E-05 Rel eps 0.53346636E-11 Time Now = 5.0042 Delta time = 2.3040 End ScatStab ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 3 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 = T 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 48 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 2 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 183 Changed sign of static potential for positron scattering Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 3 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 5.0117 Delta time = 0.0075 Energy independent setup Compute solution for E = 0.5000000000 eV Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.17500000E+02 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.44408921E-15 Asymp Coef = 0.16422672E-10 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.66105032E-18 Asymp Moment = 0.11125275E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.74845003E-18 Asymp Moment = -0.12596186E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.24256654E-03 Asymp Moment = -0.34700915E+00 (e Angs^(n-1)) For potential 2 For potential 3 i = 1 lvals = 6 6 stpote = 0.00000000E+00 second term = 0.00000000E+00 i = 2 lvals = 6 6 stpote = -0.12045389E-18 second term = 0.00000000E+00 i = 3 lvals = 6 6 stpote = 0.79744301E-19 second term = 0.00000000E+00 i = 4 lvals = 7 9 stpote = -0.11664108E-05 second term = -0.11664108E-05 Number of asymptotic regions = 11 Final point in integration = 0.14740816E+03 Angstroms Time Now = 7.2343 Delta time = 2.2227 End SolveHomo Final T matrix ROW 1 ( 0.46863909E+00, 0.67428935E+00) (-0.44580714E-03,-0.65021791E-03) ROW 2 (-0.44580714E-03,-0.65021791E-03) ( 0.63682474E-02, 0.41343486E-04) eigenphases 0.6367992E-02 0.9634260E+00 eigenphase sum 0.969794E+00 scattering length= -7.60849 eps+pi 0.411139E+01 eps+2*pi 0.725298E+01 MaxIter = 5 c.s. = 64.57071126 rmsk= 0.00000020 Abs eps 0.10000000E-05 Rel eps 0.29439488E-11 Time Now = 9.5387 Delta time = 2.3043 End ScatStab ---------------------------------------------------------------------- ScatStab - Iterative exchange scattering program (rev. 04/25/2005) ---------------------------------------------------------------------- Unit for output of final k matrices (iukmat) = 60 Symmetry type of scattering solution (symtps) = A1 1 Form of the Green's operator used (iGrnType) = 1 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 3 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 = T 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 48 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 2 Number of asymptotic solutions on the left (NAsymL) = 2 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 2 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 183 Changed sign of static potential for positron scattering Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 3 Highest l used at large r (lpasym) = 13 Higest l used in the asymptotic potential (lpzb) = 26 Maximum L used in the homogeneous solution (LMaxHomo) = 13 Number of partial waves in the homogeneous solution (npHomo) = 12 Time Now = 9.5461 Delta time = 0.0075 Energy independent setup Compute solution for E = 1.0000000000 eV Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.17500000E+02 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = 0.44408921E-15 Asymp Coef = 0.16422672E-10 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.66105032E-18 Asymp Moment = 0.11125275E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.74845003E-18 Asymp Moment = -0.12596186E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = 0.24256654E-03 Asymp Moment = -0.34700915E+00 (e Angs^(n-1)) For potential 2 For potential 3 i = 1 lvals = 6 6 stpote = 0.00000000E+00 second term = 0.00000000E+00 i = 2 lvals = 6 6 stpote = -0.12045389E-18 second term = 0.00000000E+00 i = 3 lvals = 6 6 stpote = 0.79744301E-19 second term = 0.00000000E+00 i = 4 lvals = 7 9 stpote = -0.11664108E-05 second term = -0.11664108E-05 Number of asymptotic regions = 13 Final point in integration = 0.12394836E+03 Angstroms Time Now = 11.7617 Delta time = 2.2156 End SolveHomo Final T matrix ROW 1 ( 0.49992273E+00, 0.50851080E+00) (-0.15187805E-02,-0.15845660E-02) ROW 2 (-0.15187805E-02,-0.15845660E-02) ( 0.12716501E-01, 0.16722530E-03) eigenphases 0.1271315E-01 0.7939143E+00 eigenphase sum 0.806627E+00 scattering length= -3.84862 eps+pi 0.394822E+01 eps+2*pi 0.708981E+01 MaxIter = 5 c.s. = 24.35427198 rmsk= 0.00000049 Abs eps 0.10000000E-05 Rel eps 0.24140177E-11 Time Now = 14.0637 Delta time = 2.3019 End ScatStab + Command TotalCrossSection + Using LMaxK 3 Continuum Symmetry A1 - E (eV) XS(angs^2) EPS(radians) 0.100000 420.686938 1.216289 0.500000 64.570711 0.969794 1.000000 24.354272 0.806627 Largest value of LMaxK found 3 Total Cross Sections Energy Total Cross Section 0.10000 420.68694 0.50000 64.57071 1.00000 24.35427 Time Now = 14.0646 Delta time = 0.0010 Finalize