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 17:35:15.567 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test08 # # Photodetachment from F2- # LMax 60 # maximum l to be used for wave functions EMax 100. PrintFlag 0 # no extra printing FegeEng 5. # Energy correction used in the fege potential (9.89 eV from CRC) LMaxK 12 # Maximum l in the K matirx OrbOccInit 2 2 2 2 4 4 2 1 OrbOcc # occupation of the orbital groups of target 2 2 2 2 4 4 2 0 SpinDeg 2 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'SG' # Symmetry of the target state TargSpinDeg 1 # Target spin degeneracy InitSym 'SU' # Initial state symmetry InitSpinDeg 2 # Initial state spin degeneracy IPot 3.1 # IPot, ionization potential, Koopmans Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test08.molden2012' 'molden' GetBlms # ScatEng 1. 40. ExpOrb ScatSym 'SG' # Scattering symmetry of total final state ScatContSym 'SG' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot FileName 'MatrixElements' 'test08SG.dat' 'REWIND' PhIon GetCro FileName 'MatrixElements' 'test08DPW.dat' 'REWIND' CalcInt 'DipoleOp' 1 'PlaneWv' 12 FileName 'MatrixElements' 'test08PWSG.dat' 'REWIND' PhIonPlaneWv GetCro ScatSym 'PG' # Scattering symmetry of total final state ScatContSym 'PG' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot FileName 'MatrixElements' 'test08PG.dat' 'REWIND' PhIon GetCro FileName 'MatrixElements' 'test08DPW.dat' 'APPEND' CalcInt 'DipoleOp' 1 'PlaneWv' 12 FileName 'MatrixElements' 'test08PWPG.dat' 'REWIND' PhIonPlaneWv GetCro GetCro 'test08SG.dat' 'test08PG.dat' GetCro 'test08PWSG.dat' 'test08PWPG.dat' + End of input reached + Data Record LMax - 60 + Data Record EMax - 100. + Command PrintFlag - 0 + Data Record FegeEng - 5. + Data Record LMaxK - 12 + Data Record OrbOccInit - 2 2 2 2 4 4 2 1 + Data Record OrbOcc - 2 2 2 2 4 4 2 0 + Data Record SpinDeg - 2 + Data Record TargSym - 'SG' + Data Record TargSpinDeg - 1 + Data Record InitSym - 'SU' + Data Record InitSpinDeg - 2 + Data Record IPot - 3.1 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test08.molden2012' 'molden' ---------------------------------------------------------------------- MoldenCnv - Molden (from Molpro and OpenMolcas) conversion program ---------------------------------------------------------------------- Expansion center is (in Angstroms) - 0.0000000000 0.0000000000 0.0000000000 Conversion using molden Changing the conversion factor for Bohr to Angstroms New Value is 0.5291772090000000 Convert from Angstroms to Bohr radii Found 210 basis functions Selecting orbitals Number of orbitals selected is 10 Selecting 1 1 SymOrb = 1.1 Ene = -25.9781 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 1.5 Ene = -25.9780 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 2.1 Ene = -1.2287 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 2.5 Ene = -1.1661 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 1.2 Ene = -0.3374 Spin =Alpha Occup = 2.000000 Selecting 6 6 SymOrb = 1.3 Ene = -0.3374 Spin =Alpha Occup = 2.000000 Selecting 7 7 SymOrb = 1.7 Ene = -0.2936 Spin =Alpha Occup = 2.000000 Selecting 8 8 SymOrb = 1.6 Ene = -0.2936 Spin =Alpha Occup = 2.000000 Selecting 9 9 SymOrb = 3.1 Ene = -0.2917 Spin =Alpha Occup = 2.000000 Selecting 10 10 SymOrb = 3.5 Ene = -0.2894 Spin =Alpha Occup = 1.000000 Atoms found 2 Coordinates in Angstroms Z = 9 ZS = 9 r = 0.0000000000 0.0000000000 -0.9525186000 Z = 9 ZS = 9 r = 0.0000000000 0.0000000000 0.9525186000 Maximum distance from expansion center is 0.9525186000 + Command GetBlms + ---------------------------------------------------------------------- GetPGroup - determine point group from geometry ---------------------------------------------------------------------- Found point group DAh Reduce angular grid using nthd = 2 nphid = 4 Found point group for abelian subgroup D2h Time Now = 0.1016 Delta time = 0.1016 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 9 0.95252 9 0.95252 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 Computed default value of LMaxA = 17 Determining angular grid in GetAxMax LMax = 60 LMaxA = 17 LMaxAb = 120 MMax = 3 MMaxAbFlag = 2 For axis 1 mvals: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 31 32 33 34 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is DAh LMax 60 The dimension of each irreducable representation is SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2) DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1) B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2) GU ( 2) Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 12 22 32 2 3 21 31 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group SG 1 1 35 1 1 1 1 1 1 1 A2G 1 2 4 1 -1 -1 1 1 -1 -1 B1G 1 3 7 -1 1 -1 1 -1 1 -1 B2G 1 4 7 -1 -1 1 1 -1 -1 1 PG 1 5 37 -1 -1 1 1 -1 -1 1 PG 2 6 37 -1 1 -1 1 -1 1 -1 DG 1 7 38 1 -1 -1 1 1 -1 -1 DG 2 8 38 1 1 1 1 1 1 1 FG 1 9 36 -1 -1 1 1 -1 -1 1 FG 2 10 36 -1 1 -1 1 -1 1 -1 GG 1 11 16 1 -1 -1 1 1 -1 -1 GG 2 12 16 1 1 1 1 1 1 1 SU 1 13 34 1 -1 -1 -1 -1 1 1 A2U 1 14 4 1 1 1 -1 -1 -1 -1 B1U 1 15 9 -1 -1 1 -1 1 1 -1 B2U 1 16 9 -1 1 -1 -1 1 -1 1 PU 1 17 39 -1 -1 1 -1 1 1 -1 PU 2 18 39 -1 1 -1 -1 1 -1 1 DU 1 19 37 1 -1 -1 -1 -1 1 1 DU 2 20 37 1 1 1 -1 -1 -1 -1 FU 1 21 39 -1 -1 1 -1 1 1 -1 FU 2 22 39 -1 1 -1 -1 1 -1 1 GU 1 23 16 1 -1 -1 -1 -1 1 1 GU 2 24 16 1 1 1 -1 -1 -1 -1 Time Now = 41.4334 Delta time = 41.3317 End SymGen Number of partial waves for each l in the full symmetry up to LMaxA SG 1 0( 1) 1( 1) 2( 2) 3( 2) 4( 3) 5( 3) 6( 4) 7( 4) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 11) 15( 11) 16( 13) 17( 13) A2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 1) 11( 1) 12( 2) 13( 2) 14( 3) 15( 3) 16( 4) 17( 4) B1G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2) 10( 3) 11( 3) 12( 4) 13( 4) 14( 5) 15( 5) 16( 7) 17( 7) B2G 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 1) 7( 1) 8( 2) 9( 2) 10( 3) 11( 3) 12( 4) 13( 4) 14( 5) 15( 5) 16( 7) 17( 7) PG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 6) 11( 6) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) PG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 4) 9( 4) 10( 6) 11( 6) 12( 9) 13( 9) 14( 12) 15( 12) 16( 15) 17( 15) DG 1 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 10) 13( 10) 14( 13) 15( 13) 16( 16) 17( 16) DG 2 0( 0) 1( 0) 2( 1) 3( 1) 4( 2) 5( 2) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 10) 13( 10) 14( 13) 15( 13) 16( 16) 17( 16) FG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) 12( 8) 13( 8) 14( 11) 15( 11) 16( 14) 17( 14) FG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 2) 7( 2) 8( 4) 9( 4) 10( 6) 11( 6) 12( 8) 13( 8) 14( 11) 15( 11) 16( 14) 17( 14) GG 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) 16( 16) 17( 16) GG 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 1) 5( 1) 6( 3) 7( 3) 8( 5) 9( 5) 10( 7) 11( 7) 12( 9) 13( 9) 14( 12) 15( 12) 16( 16) 17( 16) SU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 5) 10( 5) 11( 7) 12( 7) 13( 9) 14( 9) 15( 11) 16( 11) 17( 13) A2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 0) 6( 0) 7( 0) 8( 0) 9( 0) 10( 0) 11( 1) 12( 1) 13( 2) 14( 2) 15( 3) 16( 3) 17( 4) B1U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) 12( 4) 13( 5) 14( 5) 15( 7) 16( 7) 17( 9) B2U 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 2) 8( 2) 9( 3) 10( 3) 11( 4) 12( 4) 13( 5) 14( 5) 15( 7) 16( 7) 17( 9) PU 1 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) 12( 9) 13( 12) 14( 12) 15( 15) 16( 15) 17( 18) PU 2 0( 0) 1( 1) 2( 1) 3( 2) 4( 2) 5( 3) 6( 3) 7( 4) 8( 4) 9( 6) 10( 6) 11( 9) 12( 9) 13( 12) 14( 12) 15( 15) 16( 15) 17( 18) DU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) 12( 7) 13( 10) 14( 10) 15( 13) 16( 13) 17( 16) DU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) 12( 7) 13( 10) 14( 10) 15( 13) 16( 13) 17( 16) FU 1 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 8) 12( 8) 13( 11) 14( 11) 15( 14) 16( 14) 17( 18) FU 2 0( 0) 1( 0) 2( 0) 3( 1) 4( 1) 5( 2) 6( 2) 7( 4) 8( 4) 9( 6) 10( 6) 11( 8) 12( 8) 13( 11) 14( 11) 15( 14) 16( 14) 17( 18) GU 1 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) 12( 7) 13( 9) 14( 9) 15( 12) 16( 12) 17( 16) GU 2 0( 0) 1( 0) 2( 0) 3( 0) 4( 0) 5( 1) 6( 1) 7( 3) 8( 3) 9( 5) 10( 5) 11( 7) 12( 7) 13( 9) 14( 9) 15( 12) 16( 12) 17( 16) ---------------------------------------------------------------------- SymGen - generate symmetry adapted functions ---------------------------------------------------------------------- Point group is D2h LMax 120 The dimension of each irreducable representation is AG ( 1) B1G ( 1) B2G ( 1) B3G ( 1) AU ( 1) B1U ( 1) B2U ( 1) B3U ( 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 5 0.000000 0.000000 1.000000 ang = 1 2 type = 3 axis = 3 6 0.000000 0.000000 1.000000 ang = 0 1 type = 1 axis = 3 7 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 8 0.000000 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 irep = 1 sym =AG 1 eigs = 1 1 1 1 1 1 1 1 irep = 2 sym =B1G 1 eigs = 1 1 -1 -1 1 1 -1 -1 irep = 3 sym =B2G 1 eigs = 1 -1 -1 1 1 -1 -1 1 irep = 4 sym =B3G 1 eigs = 1 -1 1 -1 1 -1 1 -1 irep = 5 sym =AU 1 eigs = 1 1 1 1 -1 -1 -1 -1 irep = 6 sym =B1U 1 eigs = 1 1 -1 -1 -1 -1 1 1 irep = 7 sym =B2U 1 eigs = 1 -1 -1 1 -1 1 1 -1 irep = 8 sym =B3U 1 eigs = 1 -1 1 -1 -1 1 -1 1 Number of symmetry operations in the abelian subgroup (excluding E) = 7 The operations are - 2 3 4 5 6 7 8 Rep Component Sym Num Num Found Eigenvalues of abelian sub-group AG 1 1 490 1 1 1 1 1 1 1 B1G 1 2 429 1 -1 -1 1 1 -1 -1 B2G 1 3 429 -1 -1 1 1 -1 -1 1 B3G 1 4 429 -1 1 -1 1 -1 1 -1 AU 1 5 419 1 1 1 -1 -1 -1 -1 B1U 1 6 479 1 -1 -1 -1 -1 1 1 B2U 1 7 436 -1 -1 1 -1 1 1 -1 B3U 1 8 436 -1 1 -1 -1 1 -1 1 Time Now = 41.4535 Delta time = 0.0202 End SymGen + Data Record ScatEng - 1. 40. + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 9.2635523402 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 9.26355 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) = 100.00000 eV Maximum step size (MaxStep) = 9.26355 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10000E+01 2 Center at = 0.95252 Angs Alpha Max = 0.74530E+05 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.34221E-02 0.02738 2 8 16 0.48473E-02 0.06616 3 8 24 0.77780E-02 0.12838 4 8 32 0.10362E-01 0.21128 5 8 40 0.11991E-01 0.30720 6 8 48 0.12001E-01 0.40321 7 8 56 0.10974E-01 0.49100 8 8 64 0.97022E-02 0.56862 9 8 72 0.83777E-02 0.63564 10 8 80 0.71112E-02 0.69253 11 8 88 0.59599E-02 0.74021 12 8 96 0.49472E-02 0.77979 13 8 104 0.40764E-02 0.81240 14 8 112 0.39929E-02 0.84434 15 8 120 0.41291E-02 0.87738 16 8 128 0.34252E-02 0.90478 17 8 136 0.21744E-02 0.92217 18 8 144 0.13821E-02 0.93323 19 8 152 0.87852E-03 0.94026 20 8 160 0.55842E-03 0.94473 21 8 168 0.35496E-03 0.94756 22 8 176 0.24401E-03 0.94952 23 8 184 0.20348E-03 0.95114 24 8 192 0.17174E-03 0.95252 25 8 200 0.19384E-03 0.95407 26 8 208 0.20665E-03 0.95572 27 8 216 0.25473E-03 0.95776 28 8 224 0.38649E-03 0.96085 29 8 232 0.61447E-03 0.96577 30 8 240 0.97692E-03 0.97358 31 8 248 0.15532E-02 0.98601 32 8 256 0.24693E-02 1.00576 33 8 264 0.39259E-02 1.03717 34 8 272 0.50721E-02 1.07775 35 8 280 0.52705E-02 1.11991 36 8 288 0.57485E-02 1.16590 37 8 296 0.75100E-02 1.22598 38 8 304 0.99223E-02 1.30536 39 8 312 0.13295E-01 1.41172 40 8 320 0.18131E-01 1.55677 41 8 328 0.25275E-01 1.75897 42 8 336 0.32779E-01 2.02120 43 8 344 0.36094E-01 2.30995 44 8 352 0.38899E-01 2.62115 45 8 360 0.41266E-01 2.95128 46 8 368 0.43268E-01 3.29742 47 8 376 0.44966E-01 3.65715 48 8 384 0.46416E-01 4.02848 49 8 392 0.47661E-01 4.40977 50 8 400 0.48737E-01 4.79966 51 8 408 0.49673E-01 5.19704 52 8 416 0.50492E-01 5.60098 53 8 424 0.51214E-01 6.01068 54 8 432 0.51853E-01 6.42551 55 8 440 0.52422E-01 6.84488 56 8 448 0.52931E-01 7.26833 57 8 456 0.53390E-01 7.69545 58 8 464 0.53804E-01 8.12588 59 8 472 0.54179E-01 8.55931 60 8 480 0.54521E-01 8.99548 61 8 488 0.33509E-01 9.26355 Time Now = 41.5185 Delta time = 0.0650 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 60 Maximum scattering m (mmaxs) = 60 Maximum numerical integration l (lmaxi) = 120 Maximum numerical integration m (mmaxi) = 120 Maximum l to include in the asymptotic region (lmasym) = 17 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 100.00000 Print flag (iprnfg) = 0 lmasymtyts = 16 Actual value of lmasym found = 17 Number of regions of the same l expansion (NAngReg) = 14 Angular regions 1 L = 2 from ( 1) 0.00342 to ( 7) 0.02395 2 L = 5 from ( 8) 0.02738 to ( 15) 0.06131 3 L = 7 from ( 16) 0.06616 to ( 23) 0.12060 4 L = 17 from ( 24) 0.12838 to ( 63) 0.55892 5 L = 25 from ( 64) 0.56862 to ( 71) 0.62726 6 L = 33 from ( 72) 0.63564 to ( 87) 0.73425 7 L = 41 from ( 88) 0.74021 to ( 95) 0.77484 8 L = 49 from ( 96) 0.77979 to ( 103) 0.80832 9 L = 60 from ( 104) 0.81240 to ( 280) 1.11991 10 L = 57 from ( 281) 1.12566 to ( 288) 1.16590 11 L = 41 from ( 289) 1.17341 to ( 296) 1.22598 12 L = 33 from ( 297) 1.23590 to ( 312) 1.41172 13 L = 25 from ( 313) 1.42985 to ( 320) 1.55677 14 L = 17 from ( 321) 1.58205 to ( 488) 9.26355 There are 3 angular regions for computing spherical harmonics 1 lval = 17 2 lval = 28 3 lval = 60 Maximum number of processors is 60 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 88 Proc id = 1 Last grid point = 104 Proc id = 2 Last grid point = 120 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 = 168 Proc id = 7 Last grid point = 184 Proc id = 8 Last grid point = 192 Proc id = 9 Last grid point = 208 Proc id = 10 Last grid point = 216 Proc id = 11 Last grid point = 232 Proc id = 12 Last grid point = 240 Proc id = 13 Last grid point = 256 Proc id = 14 Last grid point = 272 Proc id = 15 Last grid point = 280 Proc id = 16 Last grid point = 296 Proc id = 17 Last grid point = 328 Proc id = 18 Last grid point = 408 Proc id = 19 Last grid point = 488 Time Now = 41.5377 Delta time = 0.0192 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -25.978100 SG 1 at max irg = 200 r = 0.95407 2 Orig 2 Eng = -25.978000 SU 1 at max irg = 200 r = 0.95407 3 Orig 3 Eng = -1.228700 SG 1 at max irg = 208 r = 0.95572 4 Orig 4 Eng = -1.166100 SU 1 at max irg = 288 r = 1.16590 5 Orig 5 Eng = -0.337400 PU 1 at max irg = 256 r = 1.00576 6 Orig 6 Eng = -0.337400 PU 2 at max irg = 256 r = 1.00576 7 Orig 7 Eng = -0.293600 PG 1 at max irg = 256 r = 1.00576 8 Orig 8 Eng = -0.293600 PG 2 at max irg = 256 r = 1.00576 9 Orig 9 Eng = -0.291700 SG 1 at max irg = 88 r = 0.74021 10 Orig 10 Eng = -0.289400 SU 1 at max irg = 96 r = 0.77979 Rotation coefficients for orbital 1 grp = 1 SG 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 SU 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 SG 1 1 1.0000000000 Rotation coefficients for orbital 4 grp = 4 SU 1 1 1.0000000000 Rotation coefficients for orbital 5 grp = 5 PU 1 1 0.0000000000 2 1.0000000000 Rotation coefficients for orbital 6 grp = 5 PU 2 1 1.0000000000 2 -0.0000000000 Rotation coefficients for orbital 7 grp = 6 PG 1 1 -0.0000000000 2 1.0000000000 Rotation coefficients for orbital 8 grp = 6 PG 2 1 1.0000000000 2 0.0000000000 Rotation coefficients for orbital 9 grp = 7 SG 1 1 1.0000000000 Rotation coefficients for orbital 10 grp = 8 SU 1 1 1.0000000000 Number of orbital groups and degeneracis are 8 1 1 1 1 2 2 1 1 Number of orbital groups and number of electrons when fully occupied 8 2 2 2 2 4 4 2 2 Time Now = 44.5746 Delta time = 3.0369 End RotOrb ---------------------------------------------------------------------- ExpOrb - Single Center Expansion Program ---------------------------------------------------------------------- First orbital group to expand (mofr) = 1 Last orbital group to expand (moto) = 8 Orbital 1 of SG 1 symmetry normalization integral = 0.99898240 Orbital 2 of SU 1 symmetry normalization integral = 0.99890588 Orbital 3 of SG 1 symmetry normalization integral = 0.99994579 Orbital 4 of SU 1 symmetry normalization integral = 0.99993847 Orbital 5 of PU 1 symmetry normalization integral = 0.99999975 Orbital 6 of PG 1 symmetry normalization integral = 0.99999979 Orbital 7 of SG 1 symmetry normalization integral = 0.99999970 Orbital 8 of SU 1 symmetry normalization integral = 0.99999833 Time Now = 47.4340 Delta time = 2.8594 End ExpOrb + Data Record ScatSym - 'SG' + Data Record ScatContSym - 'SG' + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 8 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - SG 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 13 name - SU 1 Set 3 has degeneracy 1 Orbital 1 is num 3 type = 1 name - SG 1 Set 4 has degeneracy 1 Orbital 1 is num 4 type = 13 name - SU 1 Set 5 has degeneracy 2 Orbital 1 is num 5 type = 17 name - PU 1 Orbital 2 is num 6 type = 18 name - PU 2 Set 6 has degeneracy 2 Orbital 1 is num 7 type = 5 name - PG 1 Orbital 2 is num 8 type = 6 name - PG 2 Set 7 has degeneracy 1 Orbital 1 is num 9 type = 1 name - SG 1 Set 8 has degeneracy 1 Orbital 1 is num 10 type = 13 name - SU 1 Orbital occupations by degenerate group 1 SG occ = 2 2 SU occ = 2 3 SG occ = 2 4 SU occ = 2 5 PU occ = 4 6 PG occ = 4 7 SG occ = 2 8 SU occ = 0 The dimension of each irreducable representation is SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2) DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1) B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2) GU ( 2) Symmetry of the continuum orbital is SG Symmetry of the total state is SG Spin degeneracy of the total state is = 2 Symmetry of the target state is SG Spin degeneracy of the target state is = 1 Symmetry of the initial state is SU Spin degeneracy of the initial state is = 2 Orbital occupations of initial state by degenerate group 1 SG occ = 2 2 SU occ = 2 3 SG occ = 2 4 SU occ = 2 5 PU occ = 4 6 PG occ = 4 7 SG occ = 2 8 SU occ = 1 Closed shell target Open shell symmetry types 1 SG iele = 1 Use only configuration of type SG Each irreducable representation is present the number of times indicated SG ( 1) representation SG component 1 fun 1 Symmeterized Function from AddNewShell 1: 1.00000 0.00000 1 Closed shell target Direct product basis set Direct product basis function 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 Open shell symmetry types 1 SU iele = 1 Use only configuration of type SU MS2 = 1 SDGN = 2 NumAlpha = 1 List of determinants found 1: 1.00000 0.00000 1 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 Each irreducable representation is present the number of times indicated SU ( 1) representation SU component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 Time Now = 47.4350 Delta time = 0.0010 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 Direct product Configuration Cont sym = 1 Targ sym = 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 1 Symmetry of target = 1 Symmetry of total states = 1 Total symmetry component = 1 Cont Target Component Comp 1 1 0.10000000E+01 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 One electron matrix elements between initial and final states 1: 1.000000000 0.000000000 < 19| 21> Reduced formula list 1 8 1 0.1000000000E+01 Time Now = 47.4353 Delta time = 0.0003 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 1 Symmetry of the continuum orbital (iContSym) = 1 or SG Symmetry of total final state (iTotalSym) = 1 or SG Symmetry of the initial state (iInitSym) = 9 or SU Symmetry of the ionized target state (iTargSym) = 1 or SG List of unique symmetry types In the product of the symmetry types SU SU Each irreducable representation is present the number of times indicated SG ( 1) In the product of the symmetry types SG SG Each irreducable representation is present the number of times indicated SG ( 1) Unique dipole matrix type 1 Dipole symmetry type =SU Final state symmetry type = SG Target sym =SG Continuum type =SG In the product of the symmetry types SG A2G Each irreducable representation is present the number of times indicated A2G ( 1) In the product of the symmetry types SG B1G Each irreducable representation is present the number of times indicated B1G ( 1) In the product of the symmetry types SG B2G Each irreducable representation is present the number of times indicated B2G ( 1) In the product of the symmetry types SG PG Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types SG DG Each irreducable representation is present the number of times indicated DG ( 1) In the product of the symmetry types SG FG Each irreducable representation is present the number of times indicated FG ( 1) In the product of the symmetry types SG GG Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types SG SU Each irreducable representation is present the number of times indicated SU ( 1) In the product of the symmetry types SG A2U Each irreducable representation is present the number of times indicated A2U ( 1) In the product of the symmetry types SG B1U Each irreducable representation is present the number of times indicated B1U ( 1) In the product of the symmetry types SG B2U Each irreducable representation is present the number of times indicated B2U ( 1) In the product of the symmetry types SG PU Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types SG DU Each irreducable representation is present the number of times indicated DU ( 1) In the product of the symmetry types SG FU Each irreducable representation is present the number of times indicated FU ( 1) In the product of the symmetry types SG GU Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PG SG Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PG A2G Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PG B1G Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PG B2G Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PG PG Each irreducable representation is present the number of times indicated SG ( 1) A2G ( 1) DG ( 1) Unique dipole matrix type 2 Dipole symmetry type =PU Final state symmetry type = PG Target sym =SG Continuum type =PG In the product of the symmetry types PG DG Each irreducable representation is present the number of times indicated PG ( 1) FG ( 1) In the product of the symmetry types PG FG Each irreducable representation is present the number of times indicated DG ( 1) GG ( 1) In the product of the symmetry types PG GG Each irreducable representation is present the number of times indicated B1G ( 1) B2G ( 1) FG ( 1) In the product of the symmetry types PG SU Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PG A2U Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PG B1U Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PG B2U Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PG PU Each irreducable representation is present the number of times indicated SU ( 1) A2U ( 1) DU ( 1) In the product of the symmetry types PG DU Each irreducable representation is present the number of times indicated PU ( 1) FU ( 1) In the product of the symmetry types PG FU Each irreducable representation is present the number of times indicated DU ( 1) GU ( 1) In the product of the symmetry types PG GU Each irreducable representation is present the number of times indicated B1U ( 1) B2U ( 1) FU ( 1) In the product of the symmetry types SU SU Each irreducable representation is present the number of times indicated SG ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) Irreducible representation containing the dipole operator is SU Number of different dipole operators in this representation is 1 In the product of the symmetry types SU SU Each irreducable representation is present the number of times indicated SG ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 1 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 0.00000000 0.00000000 1.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 10 Coef = 1.0000000000 Symmetry type to write out (SymTyp) =SG Time Now = 76.5770 Delta time = 29.1417 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 18.00000000 Time Now = 76.6579 Delta time = 0.0809 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.18000000E+02 facnorm = 0.10000000E+01 Time Now = 76.7311 Delta time = 0.0732 Electronic part Time Now = 76.7338 Delta time = 0.0027 End StPot + Command FileName + 'MatrixElements' 'test08SG.dat' 'REWIND' Opening file test08SG.dat at position REWIND + Command PhIon + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 76.8892 Delta time = 0.1555 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) = SG 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 12 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 = 61 Number of partial waves (np) = 35 Number of asymptotic solutions on the right (NAsymR) = 9 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) = 17 Number of partial waves in the asymptotic region (npasym) = 13 Number of orthogonality constraints (NOrthUse) = 3 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 171 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 12 Highest l used at large r (lpasym) = 17 Higest l used in the asymptotic potential (lpzb) = 34 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 76.9790 Delta time = 0.0898 Energy independent setup Compute solution for E = 1.0000000000 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) = -0.13322676E-14 Asymp Coef = -0.26696378E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.86636740E-19 Asymp Moment = 0.51783785E-16 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.17177632E-03 Asymp Moment = 0.10267270E+00 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10433293E-20 Asymp Moment = 0.96325373E-16 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.25814828E-20 Asymp Moment = 0.23833539E-15 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.16981318E-04 Asymp Moment = 0.15678002E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834673E-15 i = 2 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834673E-15 i = 3 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834673E-15 i = 4 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834674E-15 For potential 3 Number of asymptotic regions = 57 Final point in integration = 0.28569027E+03 Angstroms Time Now = 81.5615 Delta time = 4.5825 End SolveHomo Final Dipole matrix ROW 1 ( 0.97214221E+00, 0.41878703E+00) ( 0.32778138E+00, 0.63093646E-02) ( 0.93376696E-02,-0.82028635E-03) ( 0.42899179E-04,-0.14487723E-04) ( 0.64359745E-07,-0.73977015E-07) (-0.88868403E-21, 0.77743031E-21) ( 0.18741883E-10,-0.15033062E-09) ( 0.94171863E-22,-0.12948800E-21) (-0.54901753E-13,-0.15246362E-12) ROW 2 ( 0.28362101E+00, 0.12233085E+00) ( 0.11070052E+00, 0.16854685E-02) ( 0.28423123E-02,-0.27023990E-03) ( 0.12930301E-04,-0.46480095E-05) ( 0.20111906E-07,-0.22971583E-07) (-0.26719282E-21, 0.23952595E-21) ( 0.79265006E-11,-0.46209964E-10) ( 0.27990031E-22,-0.39014105E-22) (-0.13588339E-13,-0.47284211E-13) MaxIter = 7 c.s. = 1.33568268 rmsk= 0.00000000 Abs eps 0.10057061E-05 Rel eps 0.94980237E-09 Time Now = 98.0919 Delta time = 16.5303 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.40000000E+02 eV ( 0.14699730E+01 AU) Time Now = 98.2473 Delta time = 0.1554 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) = SG 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 12 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 = 61 Number of partial waves (np) = 35 Number of asymptotic solutions on the right (NAsymR) = 9 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) = 17 Number of partial waves in the asymptotic region (npasym) = 13 Number of orthogonality constraints (NOrthUse) = 3 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 171 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 12 Highest l used at large r (lpasym) = 17 Higest l used in the asymptotic potential (lpzb) = 34 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 20 Time Now = 98.3367 Delta time = 0.0894 Energy independent setup Compute solution for E = 40.0000000000 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) = -0.13322676E-14 Asymp Coef = -0.26696378E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.86636740E-19 Asymp Moment = 0.51783785E-16 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.17177632E-03 Asymp Moment = 0.10267270E+00 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10433293E-20 Asymp Moment = 0.96325373E-16 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.25814828E-20 Asymp Moment = 0.23833539E-15 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.16981318E-04 Asymp Moment = 0.15678002E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675206E-16 i = 2 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675207E-16 i = 3 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675210E-16 i = 4 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675215E-16 For potential 3 Number of asymptotic regions = 96 Final point in integration = 0.83577309E+02 Angstroms Time Now = 103.3330 Delta time = 4.9963 End SolveHomo Final Dipole matrix ROW 1 ( 0.46625965E+00,-0.19412706E+00) ( 0.17649964E+00, 0.34823331E+00) ( 0.45615437E-01,-0.35531955E+00) ( 0.17369244E-01,-0.81566086E-01) ( 0.17034049E-02,-0.57208961E-02) ( 0.41754801E-17, 0.17646770E-18) ( 0.59374081E-04,-0.19416485E-03) ( 0.55524539E-17, 0.19133901E-18) ( 0.43783844E-06,-0.36741472E-05) ROW 2 ( 0.70977790E+00,-0.31918099E+00) ( 0.26579937E+00, 0.54622614E+00) ( 0.87803657E-01,-0.53548365E+00) ( 0.31499528E-01,-0.12441565E+00) ( 0.35382074E-02,-0.87973415E-02) (-0.55006130E-18, 0.24964063E-18) ( 0.17539275E-03,-0.30299103E-03) ( 0.54538269E-18, 0.27332686E-18) ( 0.46380761E-05,-0.60069390E-05) MaxIter = 8 c.s. = 1.82851228 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.16518780E-08 Time Now = 122.6869 Delta time = 19.3539 End ScatStab + Command GetCro + ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 122.6873 Delta time = 0.0004 End CnvIdy Found 2 energies : 1.00000000 40.00000000 List of matrix element types found Number = 1 1 Cont Sym SG Targ Sym SG Total Sym SG Keeping 2 energies : 1.00000000 40.00000000 Time Now = 122.6874 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 3.1000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 4.1000 0.31675379E+00 43.1000 0.14718812E+01 Sigma MIXED at all energies Eng 4.1000 0.62189907E+00 43.1000 0.14295559E+01 Sigma VELOCITY at all energies Eng 4.1000 0.12233563E+01 43.1000 0.13896162E+01 Beta LENGTH at all energies Eng 4.1000 -0.42179411E+00 43.1000 0.48380570E+00 Beta MIXED at all energies Eng 4.1000 -0.44450789E+00 43.1000 0.49571779E+00 Beta VELOCITY at all energies Eng 4.1000 -0.46443940E+00 43.1000 0.50755575E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 4.1000 0.3168 0.6219 1.2234 -0.4218 -0.4445 -0.4644 EPhi 43.1000 1.4719 1.4296 1.3896 0.4838 0.4957 0.5076 Time Now = 122.6977 Delta time = 0.0103 End CrossSection + Command FileName + 'MatrixElements' 'test08DPW.dat' 'REWIND' Opening file test08DPW.dat at position REWIND + Command CalcInt + 'DipoleOp' 1 'PlaneWv' 12 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 1 Orbital type on the right =PlaneWv Orbital to use on the right = 12 Charge on molecule is 0 list of energies for plane wave calculations 1.00000 40.00000 Energy of plane wave is 1.00000 eV CalcIntL value 0 0.21753899E+01 0.00000000E+00 CalcIntL value 2 0.57574854E+00 0.00000000E+00 CalcIntL value 4 0.11760062E-01 0.00000000E+00 CalcIntL value 6 0.54249286E-04 0.00000000E+00 CalcIntL value 8 0.10485438E-06 0.00000000E+00 CalcIntL value 10 0.80859145E-23 0.00000000E+00 CalcIntL value 10 0.10963288E-09 0.00000000E+00 CalcIntL value 12 0.49356653E-24 0.00000000E+00 CalcIntL value 12 0.70738981E-13 0.00000000E+00 Energy of plane wave is 40.00000 eV CalcIntL value 0 -0.40619436E+00 0.00000000E+00 CalcIntL value 2 -0.52827498E-01 0.00000000E+00 CalcIntL value 4 0.82333528E+00 0.00000000E+00 CalcIntL value 6 0.18535666E+00 0.00000000E+00 CalcIntL value 8 0.15326087E-01 0.00000000E+00 CalcIntL value 10 0.32600135E-17 0.00000000E+00 CalcIntL value 10 0.66703261E-03 0.00000000E+00 CalcIntL value 12 0.81728754E-17 0.00000000E+00 CalcIntL value 12 0.17979097E-04 0.00000000E+00 Time Now = 122.6985 Delta time = 0.0008 End CalcInt + Command FileName + 'MatrixElements' 'test08PWSG.dat' 'REWIND' Opening file test08PWSG.dat at position REWIND + Command PhIonPlaneWv + ---------------------------------------------------------------------- PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves ---------------------------------------------------------------------- Compute plane wave dipole matrix elements for E = 1.00000 eV No orthogonality constriants Charge on the molecule is 0 Maximum L for scatterd wave is 12 REAL PART - Final k matrix ROW 1 0.21753899E+01 0.57574854E+00 0.11760062E-01 0.54249286E-04 0.10485438E-06 0.80859145E-23 0.10963288E-09 0.49356653E-24 0.70738981E-13 ROW 2 -0.63467883E-01 0.54515299E-01 0.22261715E-02 0.11865179E-04 0.24484933E-07 -0.39874456E-25 0.26695758E-10 0.32797568E-25 0.17887058E-13 ---------------------------------------------------------------------- PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves ---------------------------------------------------------------------- Compute plane wave dipole matrix elements for E = 40.00000 eV No orthogonality constriants Charge on the molecule is 0 Maximum L for scatterd wave is 12 REAL PART - Final k matrix ROW 1 -0.40619436E+00-0.52827498E-01 0.82333528E+00 0.18535666E+00 0.15326087E-01 0.32600135E-17 0.66703261E-03 0.81728754E-17 0.17979097E-04 ROW 2 0.62762880E+00-0.85770870E+00 0.18244309E+00 0.10080033E+00 0.10549453E-01 -0.69791128E-18 0.51782185E-03 0.78949194E-19 0.15087649E-04 + Command GetCro + ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 122.7001 Delta time = 0.0017 End CnvIdy Found 2 energies : 1.00000000 40.00000000 List of matrix element types found Number = 1 1 Cont Sym SG Targ Sym SG Total Sym SG Keeping 2 energies : 1.00000000 40.00000000 Time Now = 122.7002 Delta time = 0.0000 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 3.1000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 4.1000 0.13061964E+01 43.1000 0.23868374E+01 Sigma MIXED at all energies Eng 4.1000 -0.18258445E+00 43.1000 -0.69454409E-01 Sigma VELOCITY at all energies Eng 4.1000 0.79590997E-01 43.1000 0.12679711E+01 Beta LENGTH at all energies Eng 4.1000 -0.40707189E+00 43.1000 0.18686261E+00 Beta MIXED at all energies Eng 4.1000 Infinity 43.1000 -Infinity Beta VELOCITY at all energies Eng 4.1000 0.10997893E+01 43.1000 0.13778280E+01 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 4.1000 1.3062 -0.1826 0.0796 -0.4071 Infinity 1.0998 EPhi 43.1000 2.3868 -0.0695 1.2680 0.1869 -Infinity 1.3778 Time Now = 122.7104 Delta time = 0.0103 End CrossSection + Data Record ScatSym - 'PG' + Data Record ScatContSym - 'PG' + Command GenFormPhIon + ---------------------------------------------------------------------- SymProd - Construct products of symmetry types ---------------------------------------------------------------------- Number of sets of degenerate orbitals = 8 Set 1 has degeneracy 1 Orbital 1 is num 1 type = 1 name - SG 1 Set 2 has degeneracy 1 Orbital 1 is num 2 type = 13 name - SU 1 Set 3 has degeneracy 1 Orbital 1 is num 3 type = 1 name - SG 1 Set 4 has degeneracy 1 Orbital 1 is num 4 type = 13 name - SU 1 Set 5 has degeneracy 2 Orbital 1 is num 5 type = 17 name - PU 1 Orbital 2 is num 6 type = 18 name - PU 2 Set 6 has degeneracy 2 Orbital 1 is num 7 type = 5 name - PG 1 Orbital 2 is num 8 type = 6 name - PG 2 Set 7 has degeneracy 1 Orbital 1 is num 9 type = 1 name - SG 1 Set 8 has degeneracy 1 Orbital 1 is num 10 type = 13 name - SU 1 Orbital occupations by degenerate group 1 SG occ = 2 2 SU occ = 2 3 SG occ = 2 4 SU occ = 2 5 PU occ = 4 6 PG occ = 4 7 SG occ = 2 8 SU occ = 0 The dimension of each irreducable representation is SG ( 1) A2G ( 1) B1G ( 1) B2G ( 1) PG ( 2) DG ( 2) FG ( 2) GG ( 2) SU ( 1) A2U ( 1) B1U ( 1) B2U ( 1) PU ( 2) DU ( 2) FU ( 2) GU ( 2) Symmetry of the continuum orbital is PG Symmetry of the total state is PG Spin degeneracy of the total state is = 2 Symmetry of the target state is SG Spin degeneracy of the target state is = 1 Symmetry of the initial state is SU Spin degeneracy of the initial state is = 2 Orbital occupations of initial state by degenerate group 1 SG occ = 2 2 SU occ = 2 3 SG occ = 2 4 SU occ = 2 5 PU occ = 4 6 PG occ = 4 7 SG occ = 2 8 SU occ = 1 Closed shell target Open shell symmetry types 1 PG iele = 1 Use only configuration of type PG Each irreducable representation is present the number of times indicated PG ( 1) representation PG component 1 fun 1 Symmeterized Function from AddNewShell 1: 1.00000 0.00000 1 representation PG component 2 fun 1 Symmeterized Function from AddNewShell 1: 1.00000 0.00000 2 Closed shell target Direct product basis set Direct product basis function 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 Direct product basis function 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 Open shell symmetry types 1 SU iele = 1 Use only configuration of type SU MS2 = 1 SDGN = 2 NumAlpha = 1 List of determinants found 1: 1.00000 0.00000 1 Spin adapted configurations Configuration 1 1: 1.00000 0.00000 1 Each irreducable representation is present the number of times indicated SU ( 1) representation SU component 1 fun 1 Symmeterized Function 1: 1.00000 0.00000 1 Time Now = 122.7117 Delta time = 0.0012 End SymProd ---------------------------------------------------------------------- MatEle - Program to compute Matrix Elements over Determinants ---------------------------------------------------------------------- Configuration 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 Configuration 2 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 Direct product Configuration Cont sym = 1 Targ sym = 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 Direct product Configuration Cont sym = 2 Targ sym = 1 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 Overlap of Direct Product expansion and Symmeterized states Symmetry of Continuum = 5 Symmetry of target = 1 Symmetry of total states = 5 Total symmetry component = 1 Cont Target Component Comp 1 1 0.10000000E+01 2 0.00000000E+00 Total symmetry component = 2 Cont Target Component Comp 1 1 0.00000000E+00 2 0.10000000E+01 Initial State Configuration 1: 1.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 One electron matrix elements between initial and final states 1: 1.000000000 0.000000000 < 19| 21> Reduced formula list 1 8 1 0.1000000000E+01 Time Now = 122.7120 Delta time = 0.0004 End MatEle + Command DipoleOp + ---------------------------------------------------------------------- DipoleOp - Dipole Operator Program ---------------------------------------------------------------------- Number of orbitals in formula for the dipole operator (NOrbSel) = 1 Symmetry of the continuum orbital (iContSym) = 5 or PG Symmetry of total final state (iTotalSym) = 5 or PG Symmetry of the initial state (iInitSym) = 9 or SU Symmetry of the ionized target state (iTargSym) = 1 or SG List of unique symmetry types In the product of the symmetry types SU SU Each irreducable representation is present the number of times indicated SG ( 1) In the product of the symmetry types SG SG Each irreducable representation is present the number of times indicated SG ( 1) Unique dipole matrix type 1 Dipole symmetry type =SU Final state symmetry type = SG Target sym =SG Continuum type =SG In the product of the symmetry types SG A2G Each irreducable representation is present the number of times indicated A2G ( 1) In the product of the symmetry types SG B1G Each irreducable representation is present the number of times indicated B1G ( 1) In the product of the symmetry types SG B2G Each irreducable representation is present the number of times indicated B2G ( 1) In the product of the symmetry types SG PG Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types SG DG Each irreducable representation is present the number of times indicated DG ( 1) In the product of the symmetry types SG FG Each irreducable representation is present the number of times indicated FG ( 1) In the product of the symmetry types SG GG Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types SG SU Each irreducable representation is present the number of times indicated SU ( 1) In the product of the symmetry types SG A2U Each irreducable representation is present the number of times indicated A2U ( 1) In the product of the symmetry types SG B1U Each irreducable representation is present the number of times indicated B1U ( 1) In the product of the symmetry types SG B2U Each irreducable representation is present the number of times indicated B2U ( 1) In the product of the symmetry types SG PU Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types SG DU Each irreducable representation is present the number of times indicated DU ( 1) In the product of the symmetry types SG FU Each irreducable representation is present the number of times indicated FU ( 1) In the product of the symmetry types SG GU Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PG SG Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PG A2G Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PG B1G Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PG B2G Each irreducable representation is present the number of times indicated GG ( 1) In the product of the symmetry types PG PG Each irreducable representation is present the number of times indicated SG ( 1) A2G ( 1) DG ( 1) Unique dipole matrix type 2 Dipole symmetry type =PU Final state symmetry type = PG Target sym =SG Continuum type =PG In the product of the symmetry types PG DG Each irreducable representation is present the number of times indicated PG ( 1) FG ( 1) In the product of the symmetry types PG FG Each irreducable representation is present the number of times indicated DG ( 1) GG ( 1) In the product of the symmetry types PG GG Each irreducable representation is present the number of times indicated B1G ( 1) B2G ( 1) FG ( 1) In the product of the symmetry types PG SU Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PG A2U Each irreducable representation is present the number of times indicated PU ( 1) In the product of the symmetry types PG B1U Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PG B2U Each irreducable representation is present the number of times indicated GU ( 1) In the product of the symmetry types PG PU Each irreducable representation is present the number of times indicated SU ( 1) A2U ( 1) DU ( 1) In the product of the symmetry types PG DU Each irreducable representation is present the number of times indicated PU ( 1) FU ( 1) In the product of the symmetry types PG FU Each irreducable representation is present the number of times indicated DU ( 1) GU ( 1) In the product of the symmetry types PG GU Each irreducable representation is present the number of times indicated B1U ( 1) B2U ( 1) FU ( 1) In the product of the symmetry types SU SU Each irreducable representation is present the number of times indicated SG ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) Irreducible representation containing the dipole operator is PU Number of different dipole operators in this representation is 1 In the product of the symmetry types PU SU Each irreducable representation is present the number of times indicated PG ( 1) Vector of the total symmetry ie = 1 ij = 1 1 ( -0.11657342E-15, 0.00000000E+00) 2 ( 0.10000000E+01, 0.00000000E+00) Vector of the total symmetry ie = 2 ij = 1 1 ( 0.10000000E+01, 0.00000000E+00) 2 ( -0.91593400E-16, 0.00000000E+00) Component Dipole Op Sym = 1 goes to Total Sym component 2 phase = 1.0 Component Dipole Op Sym = 2 goes to Total Sym component 1 phase = 1.0 Dipole operator types by symmetry components (x=1, y=2, z=3) sym comp = 1 coefficients = 1.00000000 0.00000000 0.00000000 sym comp = 2 coefficients = 0.00000000 1.00000000 0.00000000 Formula for dipole operator Dipole operator sym comp 1 index = 1 1 Cont comp 1 Orb 10 Coef = 1.0000000000 Symmetry type to write out (SymTyp) =PG Time Now = 151.9338 Delta time = 29.2218 End DipoleOp + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 18.00000000 Time Now = 152.0093 Delta time = 0.0755 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.18000000E+02 facnorm = 0.10000000E+01 Time Now = 152.0824 Delta time = 0.0731 Electronic part Time Now = 152.0852 Delta time = 0.0027 End StPot + Command FileName + 'MatrixElements' 'test08PG.dat' 'REWIND' Opening file test08PG.dat at position REWIND + Command PhIon + ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.10000000E+01 eV ( 0.36749326E-01 AU) Time Now = 152.2351 Delta time = 0.1499 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) = PG 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 12 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 = 61 Number of partial waves (np) = 37 Number of asymptotic solutions on the right (NAsymR) = 9 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) = 17 Number of partial waves in the asymptotic region (npasym) = 15 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 171 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 12 Highest l used at large r (lpasym) = 17 Higest l used in the asymptotic potential (lpzb) = 34 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 22 Time Now = 152.3248 Delta time = 0.0897 Energy independent setup Compute solution for E = 1.0000000000 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) = -0.13322676E-14 Asymp Coef = -0.26696378E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.86636740E-19 Asymp Moment = 0.51783785E-16 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.17177632E-03 Asymp Moment = 0.10267270E+00 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10433293E-20 Asymp Moment = 0.96325373E-16 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.25814828E-20 Asymp Moment = 0.23833539E-15 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.16981318E-04 Asymp Moment = 0.15678002E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834673E-15 i = 2 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834673E-15 i = 3 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834673E-15 i = 4 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.16834674E-15 For potential 3 Number of asymptotic regions = 57 Final point in integration = 0.28569027E+03 Angstroms Time Now = 157.1426 Delta time = 4.8178 End SolveHomo Final Dipole matrix ROW 1 ( 0.21025108E+00,-0.77040053E-03) ( 0.69070356E-02,-0.35571959E-03) ( 0.32304105E-04,-0.86175585E-05) ( 0.50529812E-07,-0.49292546E-07) ( 0.16961721E-22, 0.35364943E-22) ( 0.20804862E-10,-0.10477722E-09) ( 0.28709584E-22,-0.59498247E-23) (-0.10401900E-22, 0.45640560E-23) (-0.31704484E-13,-0.10936418E-12) ROW 2 ( 0.58637551E-01,-0.21489404E-03) ( 0.19476005E-02,-0.99246411E-04) ( 0.93380292E-05,-0.24178994E-05) ( 0.15552316E-07,-0.13956295E-07) ( 0.73921837E-23, 0.98673093E-23) ( 0.86086582E-11,-0.30138343E-10) ( 0.79218222E-23,-0.16636813E-23) (-0.28517033E-23, 0.12728624E-23) (-0.59837850E-14,-0.32329886E-13) MaxIter = 6 c.s. = 0.04769615 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.19084964E-10 Time Now = 169.5145 Delta time = 12.3719 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.50000000E+01 eV Do E = 0.40000000E+02 eV ( 0.14699730E+01 AU) Time Now = 169.6579 Delta time = 0.1434 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) = PG 1 Form of the Green's operator used (iGrnType) = -1 Flag for dipole operator (DipoleFlag) = T Maximum l for computed scattering solutions (LMaxK) = 12 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 = 61 Number of partial waves (np) = 37 Number of asymptotic solutions on the right (NAsymR) = 9 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) = 17 Number of partial waves in the asymptotic region (npasym) = 15 Number of orthogonality constraints (NOrthUse) = 1 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 171 Maximum l used in usual function (lmax) = 60 Maximum m used in usual function (LMax) = 60 Maxamum l used in expanding static potential (lpotct) = 120 Maximum l used in exapnding the exchange potential (lmaxab) = 120 Higest l included in the expansion of the wave function (lnp) = 60 Higest l included in the K matrix (lna) = 12 Highest l used at large r (lpasym) = 17 Higest l used in the asymptotic potential (lpzb) = 34 Maximum L used in the homogeneous solution (LMaxHomo) = 30 Number of partial waves in the homogeneous solution (npHomo) = 22 Time Now = 169.7466 Delta time = 0.0887 Energy independent setup Compute solution for E = 40.0000000000 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) = -0.13322676E-14 Asymp Coef = -0.26696378E-09 (eV Angs^(n)) i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = -0.86636740E-19 Asymp Moment = 0.51783785E-16 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.17177632E-03 Asymp Moment = 0.10267270E+00 (e Angs^(n-1)) i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = -0.10433293E-20 Asymp Moment = 0.96325373E-16 (e Angs^(n-1)) i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = -0.25814828E-20 Asymp Moment = 0.23833539E-15 (e Angs^(n-1)) i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = -0.16981318E-04 Asymp Moment = 0.15678002E+01 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675206E-16 i = 2 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675207E-16 i = 3 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675210E-16 i = 4 exps = -0.70022308E+02 -0.20000000E+01 stpote = -0.17675215E-16 For potential 3 Number of asymptotic regions = 96 Final point in integration = 0.83577309E+02 Angstroms Time Now = 175.0507 Delta time = 5.3041 End SolveHomo Final Dipole matrix ROW 1 (-0.18297581E+00, 0.80043578E-01) ( 0.35339307E+00,-0.16589376E+00) ( 0.88233869E-01,-0.47308559E-01) ( 0.67201692E-02,-0.41359548E-02) (-0.31652847E-18, 0.25784393E-19) ( 0.22829920E-03,-0.17586398E-03) ( 0.48409486E-17, 0.26317363E-20) (-0.47658591E-19, 0.22410960E-19) ( 0.35379946E-05,-0.42942210E-05) ROW 2 (-0.28221331E+00, 0.11904930E+00) ( 0.53757207E+00,-0.25462012E+00) ( 0.13488360E+00,-0.72394369E-01) ( 0.10619798E-01,-0.63289106E-02) (-0.20117471E-18, 0.40758163E-19) ( 0.39441240E-03,-0.27022739E-03) ( 0.67664382E-18,-0.72113801E-20) (-0.13996735E-18, 0.34855212E-19) ( 0.78399385E-05,-0.67182301E-05) MaxIter = 6 c.s. = 0.67360001 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.47188444E-09 Time Now = 188.8256 Delta time = 13.7749 End ScatStab + Command GetCro + ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 188.8261 Delta time = 0.0004 End CnvIdy Found 2 energies : 1.00000000 40.00000000 List of matrix element types found Number = 1 1 Cont Sym PG Targ Sym SG Total Sym PG Keeping 2 energies : 1.00000000 40.00000000 Time Now = 188.8261 Delta time = 0.0000 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 3.1000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 4.1000 0.22829763E-01 43.1000 0.10975159E+01 Sigma MIXED at all energies Eng 4.1000 0.42258194E-01 43.1000 0.10573067E+01 Sigma VELOCITY at all energies Eng 4.1000 0.78220488E-01 43.1000 0.10186221E+01 Beta LENGTH at all energies Eng 4.1000 0.76006542E+00 43.1000 0.33618095E+00 Beta MIXED at all energies Eng 4.1000 0.76031685E+00 43.1000 0.33569136E+00 Beta VELOCITY at all energies Eng 4.1000 0.76056826E+00 43.1000 0.33524773E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 4.1000 0.0228 0.0423 0.0782 0.7601 0.7603 0.7606 EPhi 43.1000 1.0975 1.0573 1.0186 0.3362 0.3357 0.3352 Time Now = 188.8364 Delta time = 0.0103 End CrossSection + Command FileName + 'MatrixElements' 'test08DPW.dat' 'APPEND' Opening file test08DPW.dat at position APPEND + Command CalcInt + 'DipoleOp' 1 'PlaneWv' 12 ---------------------------------------------------------------------- CalcInt - calculate matrix elements ---------------------------------------------------------------------- Orbital type on the left =DipoleOp Orbital to use on the left = 1 Orbital type on the right =PlaneWv Orbital to use on the right = 12 Charge on molecule is 0 list of energies for plane wave calculations 1.00000 40.00000 Energy of plane wave is 1.00000 eV CalcIntL value 2 0.20359258E+00 0.00000000E+00 CalcIntL value 4 0.68310515E-02 0.00000000E+00 CalcIntL value 6 0.34467925E-04 0.00000000E+00 CalcIntL value 8 0.68976272E-07 0.00000000E+00 CalcIntL value 10 -0.18731198E-22 0.00000000E+00 CalcIntL value 10 0.73414331E-10 0.00000000E+00 CalcIntL value 12 0.64734631E-24 0.00000000E+00 CalcIntL value 12 -0.34876004E-24 0.00000000E+00 CalcIntL value 12 0.47857023E-13 0.00000000E+00 Energy of plane wave is 40.00000 eV CalcIntL value 2 -0.27192183E+00 0.00000000E+00 CalcIntL value 4 0.25552301E+00 0.00000000E+00 CalcIntL value 6 0.78972230E-01 0.00000000E+00 CalcIntL value 8 0.74079826E-02 0.00000000E+00 CalcIntL value 10 -0.28627650E-18 0.00000000E+00 CalcIntL value 10 0.34623291E-03 0.00000000E+00 CalcIntL value 12 0.49124178E-17 0.00000000E+00 CalcIntL value 12 -0.10436597E-19 0.00000000E+00 CalcIntL value 12 0.97686382E-05 0.00000000E+00 Time Now = 188.8371 Delta time = 0.0007 End CalcInt + Command FileName + 'MatrixElements' 'test08PWPG.dat' 'REWIND' Opening file test08PWPG.dat at position REWIND + Command PhIonPlaneWv + ---------------------------------------------------------------------- PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves ---------------------------------------------------------------------- Compute plane wave dipole matrix elements for E = 1.00000 eV No orthogonality constriants Charge on the molecule is 0 Maximum L for scatterd wave is 12 REAL PART - Final k matrix ROW 1 0.20359258E+00 0.68310515E-02 0.34467925E-04 0.68976272E-07-0.18731198E-22 0.73414331E-10 0.64734631E-24-0.34876004E-24 0.47857023E-13 ROW 2 0.50462238E-01 0.17768991E-02 0.90972070E-05 0.18403182E-07-0.24156989E-23 0.19827860E-10 0.84834038E-25-0.45368903E-25 0.13181570E-13 ---------------------------------------------------------------------- PhIonPlaneWv - calculate dipole matrix elements assuming plane waves or Coulomb waves ---------------------------------------------------------------------- Compute plane wave dipole matrix elements for E = 40.00000 eV No orthogonality constriants Charge on the molecule is 0 Maximum L for scatterd wave is 12 REAL PART - Final k matrix ROW 1 -0.27192183E+00 0.25552301E+00 0.78972230E-01 0.74079826E-02-0.28627650E-18 0.34623291E-03 0.49124178E-17-0.10436597E-19 0.97686382E-05 ROW 2 -0.31506694E+00 0.30370146E+00 0.92717020E-01 0.86676929E-02-0.14694220E-18 0.40581398E-03 0.68946028E-18-0.88329157E-19 0.11526086E-04 + Command GetCro + ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 188.8390 Delta time = 0.0019 End CnvIdy Found 2 energies : 1.00000000 40.00000000 List of matrix element types found Number = 1 1 Cont Sym PG Targ Sym SG Total Sym PG Keeping 2 energies : 1.00000000 40.00000000 Time Now = 188.8391 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 3.1000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 4.1000 0.21407304E-01 43.1000 0.78918850E+00 Sigma MIXED at all energies Eng 4.1000 0.35217414E-01 43.1000 0.58432549E+00 Sigma VELOCITY at all energies Eng 4.1000 0.57936752E-01 43.1000 0.43270918E+00 Beta LENGTH at all energies Eng 4.1000 0.76102974E+00 43.1000 0.17660702E+00 Beta MIXED at all energies Eng 4.1000 0.76217925E+00 43.1000 0.17663512E+00 Beta VELOCITY at all energies Eng 4.1000 0.76332811E+00 43.1000 0.17684481E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 4.1000 0.0214 0.0352 0.0579 0.7610 0.7622 0.7633 EPhi 43.1000 0.7892 0.5843 0.4327 0.1766 0.1766 0.1768 Time Now = 188.8493 Delta time = 0.0103 End CrossSection + Command GetCro + 'test08SG.dat' 'test08PG.dat' Taking dipole matrix from file test08SG.dat ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 188.8496 Delta time = 0.0003 End CnvIdy Taking dipole matrix from file test08PG.dat ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 188.8500 Delta time = 0.0003 End CnvIdy Found 2 energies : 1.00000000 40.00000000 List of matrix element types found Number = 2 1 Cont Sym SG Targ Sym SG Total Sym SG 2 Cont Sym PG Targ Sym SG Total Sym PG Keeping 2 energies : 1.00000000 40.00000000 Time Now = 188.8500 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 3.1000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 4.1000 0.33958355E+00 43.1000 0.25693971E+01 Sigma MIXED at all energies Eng 4.1000 0.66415726E+00 43.1000 0.24868626E+01 Sigma VELOCITY at all energies Eng 4.1000 0.13015768E+01 43.1000 0.24082383E+01 Beta LENGTH at all energies Eng 4.1000 -0.77230753E+00 43.1000 0.69503158E+00 Beta MIXED at all energies Eng 4.1000 -0.78040171E+00 43.1000 0.70709751E+00 Beta VELOCITY at all energies Eng 4.1000 -0.78580227E+00 43.1000 0.71883546E+00 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 4.1000 0.3396 0.6642 1.3016 -0.7723 -0.7804 -0.7858 EPhi 43.1000 2.5694 2.4869 2.4082 0.6950 0.7071 0.7188 Time Now = 188.8603 Delta time = 0.0102 End CrossSection + Command GetCro + 'test08PWSG.dat' 'test08PWPG.dat' Taking dipole matrix from file test08PWSG.dat ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 188.8606 Delta time = 0.0003 End CnvIdy Taking dipole matrix from file test08PWPG.dat ---------------------------------------------------------------------- CnvIdy - read in and convert dynamical matrix elements and convert to raw form ---------------------------------------------------------------------- Time Now = 188.8609 Delta time = 0.0003 End CnvIdy Found 2 energies : 1.00000000 40.00000000 List of matrix element types found Number = 2 1 Cont Sym SG Targ Sym SG Total Sym SG 2 Cont Sym PG Targ Sym SG Total Sym PG Keeping 2 energies : 1.00000000 40.00000000 Time Now = 188.8609 Delta time = 0.0001 End SelIdy ---------------------------------------------------------------------- CrossSection - compute photoionization cross section ---------------------------------------------------------------------- Ionization potential (IPot) = 3.1000 eV Label - Cross section by partial wave F Cross Sections for Sigma LENGTH at all energies Eng 4.1000 0.13276037E+01 43.1000 0.31760259E+01 Sigma MIXED at all energies Eng 4.1000 -0.14736703E+00 43.1000 0.51487108E+00 Sigma VELOCITY at all energies Eng 4.1000 0.13752775E+00 43.1000 0.17006802E+01 Beta LENGTH at all energies Eng 4.1000 -0.63333272E+00 43.1000 -0.36500352E+00 Beta MIXED at all energies Eng 4.1000 Infinity 43.1000 0.20000005E+01 Beta VELOCITY at all energies Eng 4.1000 0.20000000E+01 43.1000 0.20000000E+01 COMPOSITE CROSS SECTIONS AT ALL ENERGIES Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL EPhi 4.1000 1.3276 -0.1474 0.1375 -0.6333 Infinity 2.0000 EPhi 43.1000 3.1760 0.5149 1.7007 -0.3650 2.0000 2.0000 Time Now = 188.8712 Delta time = 0.0102 End CrossSection Time Now = 188.8722 Delta time = 0.0010 Finalize