Execution on n0205.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 17:34:41.607 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test02 # # electron scattering from CH4 in T2 symmetry, static-exchange with orthogonalization # LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 2 3 2.0 -1.0 1 2.0 -1.0 1 2.0 -1.0 1 FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'T2' # Scattering symmetry LMaxK 4 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test02.g03' 'gaussian' GetBlms ExpOrb GetPot Scat 0.5 TotalCrossSection + End of input reached + Data Record LMax - 15 + Data Record EMax - 50.0 + Data Record EngForm + 0 2 / 3 / 2.0 -1.0 1 / 2.0 -1.0 1 / 2.0 -1.0 1 + Data Record FegeEng - 13.0 + Data Record ScatContSym - 'T2' + Data Record LMaxK - 4 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test02.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 = 0.0114 Delta time = 0.0114 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 = 0.0586 Delta time = 0.0472 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 = 0.1928 Delta time = 0.1342 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 = 0.1968 Delta time = 0.0040 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) = 6.07164 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 8 80 0.11697E-01 0.31402 11 8 88 0.12338E-01 0.41272 12 8 96 0.11651E-01 0.50593 13 8 104 0.11293E-01 0.59627 14 8 112 0.12366E-01 0.69520 15 8 120 0.14418E-01 0.81054 16 8 128 0.12423E-01 0.90993 17 8 136 0.78984E-02 0.97311 18 8 144 0.50206E-02 1.01328 19 8 152 0.36334E-02 1.04235 20 8 160 0.31364E-02 1.06744 21 8 168 0.19887E-02 1.08335 22 8 176 0.30552E-02 1.10779 23 8 184 0.32571E-02 1.13384 24 8 192 0.40150E-02 1.16596 25 8 200 0.60918E-02 1.21470 26 8 208 0.96851E-02 1.29218 27 8 216 0.15398E-01 1.41536 28 8 224 0.24481E-01 1.61121 29 8 232 0.33415E-01 1.87853 30 8 240 0.38959E-01 2.19021 31 8 248 0.46359E-01 2.56107 32 8 256 0.58081E-01 3.02572 33 8 264 0.61727E-01 3.51954 34 8 272 0.64635E-01 4.03662 35 8 280 0.66998E-01 4.57261 36 8 288 0.68947E-01 5.12418 37 8 296 0.70575E-01 5.68878 38 8 304 0.47857E-01 6.07164 Time Now = 0.2025 Delta time = 0.0057 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 ( 111) 0.68283 9 L = 15 from ( 112) 0.69520 to ( 232) 1.87853 10 L = 13 from ( 233) 1.91749 to ( 304) 6.07164 There are 2 angular regions for computing spherical harmonics 1 lval = 13 2 lval = 15 Maximum number of processors is 37 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 56 Proc id = 1 Last grid point = 80 Proc id = 2 Last grid point = 88 Proc id = 3 Last grid point = 104 Proc id = 4 Last grid point = 120 Proc id = 5 Last grid point = 128 Proc id = 6 Last grid point = 144 Proc id = 7 Last grid point = 152 Proc id = 8 Last grid point = 168 Proc id = 9 Last grid point = 176 Proc id = 10 Last grid point = 192 Proc id = 11 Last grid point = 200 Proc id = 12 Last grid point = 216 Proc id = 13 Last grid point = 224 Proc id = 14 Last grid point = 232 Proc id = 15 Last grid point = 248 Proc id = 16 Last grid point = 264 Proc id = 17 Last grid point = 280 Proc id = 18 Last grid point = 296 Proc id = 19 Last grid point = 304 Time Now = 0.2093 Delta time = 0.0067 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 = 0.81054 3 Orig 3 Eng = -0.520362 T2 1 at max irg = 136 r = 0.97311 4 Orig 4 Eng = -0.520362 T2 2 at max irg = 136 r = 0.97311 5 Orig 5 Eng = -0.520362 T2 3 at max irg = 136 r = 0.97311 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 = 0.2282 Delta time = 0.0189 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 = 0.99999813 Time Now = 0.2463 Delta time = 0.0181 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 10.00000000 Time Now = 0.2494 Delta time = 0.0031 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.10000000E+02 facnorm = 0.10000000E+01 Time Now = 0.2610 Delta time = 0.0116 Electronic part Time Now = 0.2616 Delta time = 0.0006 End StPot + Command Scat + 0.5 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.50000000E+00 eV ( 0.18374663E-01 AU) Time Now = 0.2693 Delta time = 0.0076 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) = T2 1 Form of the Green's operator used (iGrnType) = 0 Flag for dipole operator (DipoleFlag) = F Maximum l for computed scattering solutions (LMaxK) = 4 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 = 38 Number of partial waves (np) = 36 Number of asymptotic solutions on the right (NAsymR) = 4 Number of asymptotic solutions on the left (NAsymL) = 4 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 4 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 28 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 183 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) = 4 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) = 28 Time Now = 0.2759 Delta time = 0.0066 Energy independent setup Compute solution for E = 0.5000000000 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) = -0.99920072E-15 Asymp Coef = -0.36951013E-10 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.56420525E-18 Asymp Moment = -0.94954024E-16 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.72695865E-18 Asymp Moment = 0.12234492E-15 (e Angs^(n-1)) i = 4 lval = 3 1/r^n n = 4 StPot(RMax) = -0.24256633E-03 Asymp Moment = 0.34700885E+00 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.45894919E+02 -0.20000000E+01 stpote = -0.55202971E-17 i = 2 exps = -0.45894919E+02 -0.20000000E+01 stpote = -0.52969696E-17 i = 3 exps = -0.45894919E+02 -0.20000000E+01 stpote = -0.50911222E-17 i = 4 exps = -0.45894919E+02 -0.20000000E+01 stpote = -0.49096015E-17 For potential 3 Number of asymptotic regions = 14 Final point in integration = 0.10001501E+03 Angstroms Time Now = 2.2033 Delta time = 1.9274 End SolveHomo REAL PART - Final K matrix ROW 1 -0.36297332E-01 0.80338345E-03 0.84299845E-04-0.18368588E-03 ROW 2 0.80338345E-03 0.77764211E-03 0.83176655E-03-0.19880030E-04 ROW 3 0.84299846E-04 0.83176655E-03-0.33389455E-04-0.76326157E-04 ROW 4 -0.18368588E-03-0.19880030E-04-0.76326157E-04 0.16112723E-04 eigenphases -0.3629982E-01 -0.5546002E-03 0.1905345E-04 0.1314355E-02 eigenphase sum-0.355210E-01 scattering length= 0.18537 eps+pi 0.310607E+01 eps+2*pi 0.624766E+01 MaxIter = 5 c.s. = 0.12631405 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.36694590E-10 Time Now = 4.1340 Delta time = 1.9308 End ScatStab + Command TotalCrossSection + Using LMaxK 4 Continuum Symmetry T2 - E (eV) XS(angs^2) EPS(radians) 0.500000 0.126314 -0.035521 Largest value of LMaxK found 4 Total Cross Sections Energy Total Cross Section 0.50000 0.37894 Time Now = 4.1347 Delta time = 0.0006 Finalize