Execution on n0157.lr6 ---------------------------------------------------------------------- ePolyScat Version E3 ---------------------------------------------------------------------- Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco https://epolyscat.droppages.com Please cite the following two papers when reporting results obtained with this program F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994). A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999). ---------------------------------------------------------------------- Starting at 2022-01-14 17:34:42.445 (GMT -0800) Using 20 processors Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3 ---------------------------------------------------------------------- + Start of Input Records # # input file for test01 # # electron scattering from CH4 in A1 symmetry # LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 1 # charge, formula type 3 # number of terms in the formulas 2.0 -1.0 # orbital occupation and coefficient for the K operators 2.0 -1.0 2.0 -1.0 VCorr 'PZ' AsyPol 0.15 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatContSym 'A1' # Scattering symmetry LMaxK 4 # Maximum l in the K matirx Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test01.molden2015' 'molden' PrintBlm 4 GetBlms SaveBlms 'test01Blms.dat' ReadBlms 'test01Blms.dat' ExpOrb GetPot Scat 0.0001 0.01 0.5 ScatContSym 'A2' # Scattering symmetry Scat 0.0001 0.01 0.5 TotalCrossSection LMaxK 3 TotalCrossSection LMaxK 2 TotalCrossSection LMaxK 1 TotalCrossSection + End of input reached + Data Record LMax - 15 + Data Record EMax - 50.0 + Data Record EngForm + 0 1 / 3 / 2.0 -1.0 / 2.0 -1.0 / 2.0 -1.0 + Data Record VCorr - 'PZ' + Data Record AsyPol + 0.15 / 1 / 1 / 1 / 17.50 / 3 / 0 + Data Record FegeEng - 13.0 + Data Record ScatContSym - 'A1' + Data Record LMaxK - 4 + Command Convert + '/global/home/users/rlucchese/Applications/ePolyScat/tests/test01.molden2015' '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 0.5291772109200000 Convert from Angstroms to Bohr radii Found 9 basis functions Selecting orbitals Number of orbitals selected is 5 Selecting 1 1 SymOrb = 1.1 Ene = -11.0297 Spin =Alpha Occup = 2.000000 Selecting 2 2 SymOrb = 2.1 Ene = -0.9119 Spin =Alpha Occup = 2.000000 Selecting 3 3 SymOrb = 3.1 Ene = -0.5204 Spin =Alpha Occup = 2.000000 Selecting 4 4 SymOrb = 1.2 Ene = -0.5204 Spin =Alpha Occup = 2.000000 Selecting 5 5 SymOrb = 1.3 Ene = -0.5204 Spin =Alpha Occup = 2.000000 Atoms found 5 Coordinates in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 0.0000000000 Z = 1 ZS = 1 r = 0.8845483050 0.0000000000 0.6254701047 Z = 1 ZS = 1 r = -0.8845483050 0.0000000000 0.6254701047 Z = 1 ZS = 1 r = 0.0000000000 -0.8845483050 -0.6254701047 Z = 1 ZS = 1 r = 0.0000000000 0.8845483050 -0.6254701047 Maximum distance from expansion center is 1.0833460000 + Data Record PrintBlm - 4 + 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 C2v Time Now = 0.0269 Delta time = 0.0269 End GetPGroup List of unique axes N Vector Z R 1 0.00000 0.00000 1.00000 2 0.81650 0.00000 0.57735 1 1.08335 3 -0.81650 0.00000 0.57735 1 1.08335 4 0.00000 -0.81650 -0.57735 1 1.08335 5 0.00000 0.81650 -0.57735 1 1.08335 List of corresponding x axes N Vector 1 1.00000 0.00000 0.00000 2 0.57735 0.00000 -0.81650 3 0.57735 0.00000 0.81650 4 1.00000 0.00000 0.00000 5 1.00000 0.00000 0.00000 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 - 2 7 8 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 Computed BLMs Rep A1 1 itype = 1 itype = 1 lval = 0 nm = 1 ( 0) = 1.0000000000 itype = 1 lval = 3 nm = 1 ( 2) = 1.0000000000 itype = 1 lval = 4 nm = 2 ( 0) = 0.7637626158 ( 4) = -0.6454972244 Rep A2 1 itype = 2 Rep E 1 itype = 3 itype = 3 lval = 2 nm = 1 ( -2) = 1.0000000000 itype = 3 lval = 4 nm = 1 ( -2) = 1.0000000000 Rep E 2 itype = 4 itype = 4 lval = 2 nm = 1 ( 0) = 1.0000000000 itype = 4 lval = 4 nm = 2 ( 0) = -0.6454972244 ( 4) = -0.7637626158 Rep T1 1 itype = 5 itype = 5 lval = 3 nm = 1 ( -2) = 1.0000000000 itype = 5 lval = 4 nm = 1 ( -4) = 1.0000000000 Rep T1 2 itype = 6 itype = 6 lval = 3 nm = 2 ( -3) = 0.6123724357 ( -1) = 0.7905694150 itype = 6 lval = 4 nm = 2 ( -3) = 0.3535533906 ( -1) = -0.9354143467 Rep T1 3 itype = 7 itype = 7 lval = 3 nm = 2 ( 1) = 0.7905694150 ( 3) = -0.6123724357 itype = 7 lval = 4 nm = 2 ( 1) = 0.9354143467 ( 3) = 0.3535533906 Rep T2 1 itype = 8 itype = 8 lval = 1 nm = 1 ( -1) = 1.0000000000 itype = 8 lval = 2 nm = 1 ( -1) = 1.0000000000 itype = 8 lval = 3 nm = 2 ( -3) = 0.7905694150 ( -1) = -0.6123724357 itype = 8 lval = 4 nm = 2 ( -3) = 0.9354143467 ( -1) = 0.3535533906 Rep T2 2 itype = 9 itype = 9 lval = 1 nm = 1 ( 1) = 1.0000000000 itype = 9 lval = 2 nm = 1 ( 1) = -1.0000000000 itype = 9 lval = 3 nm = 2 ( 1) = -0.6123724357 ( 3) = -0.7905694150 itype = 9 lval = 4 nm = 2 ( 1) = -0.3535533906 ( 3) = 0.9354143467 Rep T2 3 itype = 10 itype = 10 lval = 1 nm = 1 ( 0) = 1.0000000000 itype = 10 lval = 2 nm = 1 ( 2) = -1.0000000000 itype = 10 lval = 3 nm = 1 ( 0) = 1.0000000000 itype = 10 lval = 4 nm = 1 ( 2) = 1.0000000000 Time Now = 0.1872 Delta time = 0.1603 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 C2v LMax 30 The dimension of each irreducable representation is A1 ( 1) A2 ( 1) B1 ( 1) B2 ( 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 1.000000 0.000000 ang = 0 1 type = 1 axis = 2 3 1.000000 0.000000 0.000000 ang = 0 1 type = 1 axis = 1 4 0.000000 0.000000 1.000000 ang = 1 2 type = 2 axis = 3 irep = 1 sym =A1 1 eigs = 1 1 1 1 irep = 2 sym =A2 1 eigs = 1 -1 -1 1 irep = 3 sym =B1 1 eigs = 1 1 -1 -1 irep = 4 sym =B2 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 A1 1 1 256 1 1 1 A2 1 2 225 -1 -1 1 B1 1 3 240 1 -1 -1 B2 1 4 240 -1 1 -1 Computed BLMs Rep A1 1 itype = 1 itype = 1 lval = 0 nm = 1 ( 0) = 1.0000000000 itype = 1 lval = 1 nm = 1 ( 0) = 1.0000000000 itype = 1 lval = 2 nm = 1 ( 2) = 1.0000000000 itype = 1 lval = 2 nm = 1 ( 0) = 1.0000000000 itype = 1 lval = 3 nm = 1 ( 2) = 1.0000000000 itype = 1 lval = 3 nm = 1 ( 0) = 1.0000000000 itype = 1 lval = 4 nm = 1 ( 4) = 1.0000000000 itype = 1 lval = 4 nm = 1 ( 2) = 1.0000000000 itype = 1 lval = 4 nm = 1 ( 0) = 1.0000000000 Rep A2 1 itype = 2 itype = 2 lval = 2 nm = 1 ( -2) = 1.0000000000 itype = 2 lval = 3 nm = 1 ( -2) = 1.0000000000 itype = 2 lval = 4 nm = 1 ( -2) = 1.0000000000 itype = 2 lval = 4 nm = 1 ( -4) = 1.0000000000 Rep B1 1 itype = 3 itype = 3 lval = 1 nm = 1 ( 1) = 1.0000000000 itype = 3 lval = 2 nm = 1 ( 1) = 1.0000000000 itype = 3 lval = 3 nm = 1 ( 3) = 1.0000000000 itype = 3 lval = 3 nm = 1 ( 1) = 1.0000000000 itype = 3 lval = 4 nm = 1 ( 3) = 1.0000000000 itype = 3 lval = 4 nm = 1 ( 1) = 1.0000000000 Rep B2 1 itype = 4 itype = 4 lval = 1 nm = 1 ( -1) = 1.0000000000 itype = 4 lval = 2 nm = 1 ( -1) = 1.0000000000 itype = 4 lval = 3 nm = 1 ( -1) = 1.0000000000 itype = 4 lval = 3 nm = 1 ( -3) = 1.0000000000 itype = 4 lval = 4 nm = 1 ( -1) = 1.0000000000 itype = 4 lval = 4 nm = 1 ( -3) = 1.0000000000 Time Now = 0.1915 Delta time = 0.0043 End SymGen + Command SaveBlms + 'test01Blms.dat' ---------------------------------------------------------------------- SaveGeom - Write out geometry information ---------------------------------------------------------------------- + Command ReadBlms + 'test01Blms.dat' ---------------------------------------------------------------------- ReadGeom - Read in geometry information ---------------------------------------------------------------------- Atoms found 5 in Bohr Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 0.0000000000 Z = 1 ZS = 1 r = 1.6715540404 0.0000000000 1.1819671970 Z = 1 ZS = 1 r = -1.6715540404 0.0000000000 1.1819671970 Z = 1 ZS = 1 r = 0.0000000000 -1.6715540404 -1.1819671970 Z = 1 ZS = 1 r = 0.0000000000 1.6715540404 -1.1819671970 Atoms found 5 in Angstroms Z = 6 ZS = 6 r = 0.0000000000 0.0000000000 0.0000000000 Z = 1 ZS = 1 r = 0.8845483050 0.0000000000 0.6254701047 Z = 1 ZS = 1 r = -0.8845483050 0.0000000000 0.6254701047 Z = 1 ZS = 1 r = 0.0000000000 -0.8845483050 -0.6254701047 Z = 1 ZS = 1 r = 0.0000000000 0.8845483050 -0.6254701047 Found Point Group =Td (C2v) Finshed reading point group information Reading Blms Read symmetry types: A1 1 A2 1 E 1 E 2 T1 1 T1 2 T1 3 T2 1 T2 2 T2 3 Finished reading Blms From ReadBlms LMax is 15 LMaxA is 13 + Command ExpOrb + In GetRMax, RMaxEps = 0.10000000E-05 RMax = 6.1321640691 Angs ---------------------------------------------------------------------- GenGrid - Generate Radial Grid ---------------------------------------------------------------------- HFacGauss 10.00000 HFacWave 10.00000 GridFac 1 MinExpFac 300.00000 Maximum R in the grid (RMax) = 6.13216 Angs Factors to determine step sizes in the various regions: In regions controlled by Gaussians (HFacGauss) = 10.0 In regions controlled by the wave length (HFacWave) = 10.0 Factor used to control the minimum exponent at each center (MinExpFac) = 300.0 Maximum asymptotic kinetic energy (EMAx) = 50.00000 eV Maximum step size (MaxStep) = 0.01058 Angs Factor to increase grid by (GridFac) = 1 1 Center at = 0.00000 Angs Alpha Max = 0.10800E+05 2 Center at = 1.08335 Angs Alpha Max = 0.30000E+03 Generated Grid irg nin ntot step Angs R end Angs 1 8 8 0.50920E-03 0.00407 2 8 16 0.54286E-03 0.00842 3 8 24 0.66917E-03 0.01377 4 8 32 0.10153E-02 0.02189 5 8 40 0.16142E-02 0.03481 6 8 48 0.25663E-02 0.05534 7 8 56 0.40801E-02 0.08798 8 8 64 0.64868E-02 0.13987 9 8 72 0.10071E-01 0.22044 10 64 136 0.10584E-01 0.89779 11 8 144 0.84584E-02 0.96546 12 8 152 0.53694E-02 1.00841 13 8 160 0.37587E-02 1.03848 14 8 168 0.31773E-02 1.06390 15 8 176 0.24310E-02 1.08335 16 8 184 0.30552E-02 1.10779 17 8 192 0.32571E-02 1.13384 18 8 200 0.40150E-02 1.16596 19 8 208 0.60918E-02 1.21470 20 8 216 0.96851E-02 1.29218 21 64 280 0.10584E-01 1.96953 22 64 344 0.10584E-01 2.64687 23 64 408 0.10584E-01 3.32422 24 64 472 0.10584E-01 4.00157 25 64 536 0.10584E-01 4.67891 26 64 600 0.10584E-01 5.35626 27 64 664 0.10584E-01 6.03361 28 8 672 0.10584E-01 6.11828 29 8 680 0.17361E-02 6.13216 Time Now = 0.2136 Delta time = 0.0221 End GenGrid ---------------------------------------------------------------------- AngGCt - generate angular functions ---------------------------------------------------------------------- Maximum scattering l (lmax) = 15 Maximum scattering m (mmaxs) = 15 Maximum numerical integration l (lmaxi) = 30 Maximum numerical integration m (mmaxi) = 30 Maximum l to include in the asymptotic region (lmasym) = 13 Parameter used to determine the cutoff points (PCutRd) = 0.10000000E-07 au Maximum E used to determine grid (in eV) = 50.00000 Print flag (iprnfg) = 0 lmasymtyts = 13 Actual value of lmasym found = 13 Number of regions of the same l expansion (NAngReg) = 10 Angular regions 1 L = 2 from ( 1) 0.00051 to ( 7) 0.00356 2 L = 5 from ( 8) 0.00407 to ( 23) 0.01310 3 L = 6 from ( 24) 0.01377 to ( 31) 0.02088 4 L = 7 from ( 32) 0.02189 to ( 47) 0.05277 5 L = 8 from ( 48) 0.05534 to ( 55) 0.08390 6 L = 10 from ( 56) 0.08798 to ( 63) 0.13338 7 L = 11 from ( 64) 0.13987 to ( 71) 0.21037 8 L = 13 from ( 72) 0.22044 to ( 119) 0.71787 9 L = 15 from ( 120) 0.72845 to ( 264) 1.80019 10 L = 13 from ( 265) 1.81077 to ( 680) 6.13216 There are 2 angular regions for computing spherical harmonics 1 lval = 13 2 lval = 15 Maximum number of processors is 84 Last grid points by processor WorkExp = 1.500 Proc id = -1 Last grid point = 1 Proc id = 0 Last grid point = 80 Proc id = 1 Last grid point = 112 Proc id = 2 Last grid point = 144 Proc id = 3 Last grid point = 168 Proc id = 4 Last grid point = 200 Proc id = 5 Last grid point = 224 Proc id = 6 Last grid point = 248 Proc id = 7 Last grid point = 280 Proc id = 8 Last grid point = 312 Proc id = 9 Last grid point = 352 Proc id = 10 Last grid point = 384 Proc id = 11 Last grid point = 416 Proc id = 12 Last grid point = 448 Proc id = 13 Last grid point = 480 Proc id = 14 Last grid point = 520 Proc id = 15 Last grid point = 552 Proc id = 16 Last grid point = 584 Proc id = 17 Last grid point = 616 Proc id = 18 Last grid point = 648 Proc id = 19 Last grid point = 680 Time Now = 0.2286 Delta time = 0.0150 End AngGCt ---------------------------------------------------------------------- RotOrb - Determine rotation of degenerate orbitals ---------------------------------------------------------------------- R of maximum density 1 Orig 1 Eng = -11.029700 A1 1 at max irg = 56 r = 0.08798 2 Orig 2 Eng = -0.911900 A1 1 at max irg = 120 r = 0.72845 3 Orig 3 Eng = -0.520400 T2 1 at max irg = 152 r = 1.00841 4 Orig 4 Eng = -0.520400 T2 2 at max irg = 152 r = 1.00841 5 Orig 5 Eng = -0.520400 T2 3 at max irg = 152 r = 1.00841 Rotation coefficients for orbital 1 grp = 1 A1 1 1 1.0000000000 Rotation coefficients for orbital 2 grp = 2 A1 1 1 1.0000000000 Rotation coefficients for orbital 3 grp = 3 T2 1 1 0.0000000000 2 0.0000000000 3 1.0000000000 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 1.0000000000 2 0.0000000000 3 -0.0000000000 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 = 0.2479 Delta time = 0.0193 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 = 1.00000000 Orbital 2 of A1 1 symmetry normalization integral = 0.99999901 Orbital 3 of T2 1 symmetry normalization integral = 0.99999809 Time Now = 0.2736 Delta time = 0.0257 End ExpOrb + Command GetPot + ---------------------------------------------------------------------- Den - Electron density construction program ---------------------------------------------------------------------- Total density = 10.00000000 Time Now = 0.2774 Delta time = 0.0038 End Den ---------------------------------------------------------------------- StPot - Compute the static potential from the density ---------------------------------------------------------------------- vasymp = 0.10000000E+02 facnorm = 0.10000000E+01 Time Now = 0.3009 Delta time = 0.0235 Electronic part Time Now = 0.3024 Delta time = 0.0015 End StPot ---------------------------------------------------------------------- vcppol - VCP polarization potential program ---------------------------------------------------------------------- Time Now = 0.3116 Delta time = 0.0092 End VcpPol ---------------------------------------------------------------------- AsyPol - Program to match polarization potential to asymptotic form ---------------------------------------------------------------------- Switching distance (SwitchD) = 0.15000 Number of terms in the asymptotic polarization potential (nterm) = 1 Term = 1 At center = 1 Explicit coordinates = 0.00000000E+00 0.00000000E+00 0.00000000E+00 Type = 1 Polarizability = 0.17500000E+02 au Last center is at (RCenterX) = 0.00000 Angs Radial matching parameter (icrtyp) = 3 Matching line type (ilntyp) = 0 Matching point is at r = 2.3036330683 Angs Matching uses curve crossing (iMatchType = 1) First nonzero weight at(RFirstWt) R = 1.80019 Angs Last point of the switching region (RLastWt) R= 2.81621 Angs Total asymptotic potential is 0.17500000E+02 a.u. Time Now = 0.3210 Delta time = 0.0094 End AsyPol + Command Scat + 0.0001 0.01 0.5 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E-03 eV ( 0.36749326E-05 AU) Time Now = 0.3281 Delta time = 0.0071 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) = A1 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 49 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 3 Number of asymptotic solutions on the left (NAsymL) = 3 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 3 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 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) = 12 Time Now = 0.3341 Delta time = 0.0061 Energy independent setup Compute solution for E = 0.0001000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.17500000E+02 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99920072E-15 Asymp Coef = -0.38446643E-10 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.69388939E-17 Asymp Moment = -0.11771398E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.86736174E-18 Asymp Moment = -0.15038363E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.95695230E-12 Asymp Moment = -0.16591689E-09 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.37410468E-17 i = 2 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.37711792E-17 i = 3 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.38303796E-17 i = 4 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.39165422E-17 For potential 3 i = 1 lvals = 6 6 stpote = -0.21684043E-18 second term = 0.00000000E+00 i = 2 lvals = 5 5 stpote = 0.19024451E-18 second term = 0.00000000E+00 i = 3 lvals = 6 6 stpote = -0.14150058E-18 second term = 0.00000000E+00 i = 4 lvals = 6 6 stpote = -0.21534604E-19 second term = 0.00000000E+00 Number of asymptotic regions = 7 Final point in integration = 0.12399415E+04 Angstroms Last asymptotic region is special region for dipole potential Time Now = 1.8441 Delta time = 1.5099 End SolveHomo REAL PART - Final K matrix ROW 1 0.46212575E-02 0.19928491E-06-0.10456513E-09 ROW 2 0.19928491E-06 0.12151952E-05-0.77622387E-07 ROW 3 -0.10456549E-09-0.77622387E-07 0.47643838E-06 eigenphases 0.4683705E-06 0.1223255E-05 0.4621225E-02 eigenphase sum 0.462292E-02 scattering length= -1.70522 eps+pi 0.314622E+01 eps+2*pi 0.628781E+01 MaxIter = 5 c.s. = 10.22454170 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.62775565E-10 Time Now = 3.2411 Delta time = 1.3971 End ScatStab ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E-01 eV ( 0.36749326E-03 AU) Time Now = 3.2504 Delta time = 0.0093 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) = A1 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 49 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 3 Number of asymptotic solutions on the left (NAsymL) = 3 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 3 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 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) = 12 Time Now = 3.2565 Delta time = 0.0061 Energy independent setup Compute solution for E = 0.0100000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.17500000E+02 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99920072E-15 Asymp Coef = -0.38446643E-10 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.69388939E-17 Asymp Moment = -0.11771398E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.86736174E-18 Asymp Moment = -0.15038363E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.95695230E-12 Asymp Moment = -0.16591689E-09 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.28733481E-17 i = 2 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.28836257E-17 i = 3 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.29041896E-17 i = 4 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.29349959E-17 For potential 3 i = 1 lvals = 6 6 stpote = -0.21684043E-18 second term = 0.00000000E+00 i = 2 lvals = 5 5 stpote = 0.19024451E-18 second term = 0.00000000E+00 i = 3 lvals = 6 6 stpote = -0.14150058E-18 second term = 0.00000000E+00 i = 4 lvals = 6 6 stpote = -0.21534604E-19 second term = 0.00000000E+00 Number of asymptotic regions = 7 Final point in integration = 0.39213236E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 4.7588 Delta time = 1.5024 End SolveHomo REAL PART - Final K matrix ROW 1 0.33775970E-01 0.19715331E-04-0.11091462E-06 ROW 2 0.19715321E-04 0.12824215E-03-0.80681664E-05 ROW 3 -0.11091460E-06-0.80681664E-05 0.57998329E-04 eigenphases 0.5708340E-04 0.1291455E-03 0.3376315E-01 eigenphase sum 0.339494E-01 scattering length= -1.25273 eps+pi 0.317554E+01 eps+2*pi 0.631713E+01 MaxIter = 6 c.s. = 5.45583404 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.73027985E-09 Time Now = 6.6290 Delta time = 1.8702 End ScatStab ---------------------------------------------------------------------- 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 = 6.6383 Delta time = 0.0093 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) = A1 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 49 Number of partial waves (np) = 15 Number of asymptotic solutions on the right (NAsymR) = 3 Number of asymptotic solutions on the left (NAsymL) = 3 First solution on left to compute is (NAsymLF) = 1 Last solution on left to compute is (NAsymLL) = 3 Maximum in the asymptotic region (lpasym) = 13 Number of partial waves in the asymptotic region (npasym) = 12 Number of orthogonality constraints (NOrthUse) = 0 Number of different asymptotic potentials = 3 Maximum number of asymptotic partial waves = 196 Found polarization potential Maximum l used in usual function (lmax) = 15 Maximum m used in usual function (LMax) = 15 Maxamum l used in expanding static potential (lpotct) = 30 Maximum l used in exapnding the exchange potential (lmaxab) = 30 Higest l included in the expansion of the wave function (lnp) = 15 Higest l included in the K matrix (lna) = 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) = 12 Time Now = 6.6444 Delta time = 0.0061 Energy independent setup Compute solution for E = 0.5000000000 eV Found fege potential Charge on the molecule (zz) = 0.0 Assumed asymptotic polarization is 0.17500000E+02 au stpote at the end of the grid For potential 1 i = 1 lval = 0 1/r^n n = 4 StPot(RMax) = -0.99920072E-15 Asymp Coef = -0.38446643E-10 (eV Angs^(n)) i = 2 lval = 1 1/r^n n = 2 StPot(RMax) = 0.69388939E-17 Asymp Moment = -0.11771398E-15 (e Angs^(n-1)) i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = 0.86736174E-18 Asymp Moment = -0.15038363E-15 (e Angs^(n-1)) i = 4 lval = 2 1/r^n n = 3 StPot(RMax) = 0.95695230E-12 Asymp Moment = -0.16591689E-09 (e Angs^(n-1)) For potential 2 i = 1 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.46227960E-17 i = 2 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.46377739E-17 i = 3 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.46674221E-17 i = 4 exps = -0.46352443E+02 -0.20000000E+01 stpote = -0.47110998E-17 For potential 3 i = 1 lvals = 6 6 stpote = -0.21684043E-18 second term = 0.00000000E+00 i = 2 lvals = 5 5 stpote = 0.19024451E-18 second term = 0.00000000E+00 i = 3 lvals = 6 6 stpote = -0.14150058E-18 second term = 0.00000000E+00 i = 4 lvals = 6 6 stpote = -0.21534604E-19 second term = 0.00000000E+00 Number of asymptotic regions = 12 Final point in integration = 0.14749137E+03 Angstroms Last asymptotic region is special region for dipole potential Time Now = 8.1484 Delta time = 1.5040 End SolveHomo REAL PART - Final K matrix ROW 1 -0.11332590E+00 0.17183552E-02-0.64814651E-04 ROW 2 0.17183552E-02 0.65348411E-02-0.41132874E-03 ROW 3 -0.64814652E-04-0.41132874E-03 0.29028036E-02 eigenphases -0.1128688E+00 0.2856932E-02 0.6605268E-02 eigenphase sum-0.103407E+00 scattering length= 0.54135 eps+pi 0.303819E+01 eps+2*pi 0.617978E+01 MaxIter = 6 c.s. = 1.21964977 rmsk= 0.00000000 Abs eps 0.10000000E-05 Rel eps 0.30428469E-08 Time Now = 10.9580 Delta time = 2.8096 End ScatStab + Data Record ScatContSym - 'A2' + Command Scat + 0.0001 0.01 0.5 ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E-03 eV ( 0.36749326E-05 AU) Time Now = 10.9673 Delta time = 0.0093 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) = A2 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 49 No asymptotic partial waves with this value of LMaxK ---------------------------------------------------------------------- Fege - FEGE exchange potential construction program ---------------------------------------------------------------------- Off set energy for computing fege eta (ecor) = 0.13000000E+02 eV Do E = 0.10000000E-01 eV ( 0.36749326E-03 AU) Time Now = 10.9775 Delta time = 0.0102 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) = A2 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 49 No asymptotic partial waves with this value of LMaxK ---------------------------------------------------------------------- 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 = 10.9877 Delta time = 0.0102 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) = A2 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 Use fixed asymptotic polarization = 0.17500000E+02 au Number of integration regions used = 49 No asymptotic partial waves with this value of LMaxK + Command TotalCrossSection + Using LMaxK 4 Continuum Symmetry A1 - E (eV) XS(angs^2) EPS(radians) 0.000100 10.224542 0.004623 0.010000 5.455834 0.033949 0.500000 1.219650 -0.103407 Continuum Symmetry A2 - E (eV) XS(angs^2) EPS(radians) 0.000100 0.000000 0.000000 0.010000 0.000000 0.000000 0.500000 0.000000 0.000000 Largest value of LMaxK found 4 Total Cross Sections Energy Total Cross Section 0.00010 10.22454 0.01000 5.45583 0.50000 1.21965 + Data Record LMaxK - 3 + Command TotalCrossSection + Using LMaxK 3 Continuum Symmetry A1 - E (eV) XS(angs^2) EPS(radians) 0.000100 10.224542 0.004622 0.010000 5.455817 0.033891 0.500000 1.218810 -0.106309 Continuum Symmetry A2 - E (eV) XS(angs^2) EPS(radians) 0.000100 0.000000 0.000000 0.010000 0.000000 0.000000 0.500000 0.000000 0.000000 Largest value of LMaxK found 3 Total Cross Sections Energy Total Cross Section 0.00010 10.22454 0.01000 5.45582 0.50000 1.21881 + Data Record LMaxK - 2 + Command TotalCrossSection + Using LMaxK 2 Continuum Symmetry A1 - E (eV) XS(angs^2) EPS(radians) 0.000100 10.224541 0.004621 0.010000 5.455735 0.033763 0.500000 1.214162 -0.112844 Continuum Symmetry A2 - E (eV) XS(angs^2) EPS(radians) 0.000100 0.000000 0.000000 0.010000 0.000000 0.000000 0.500000 0.000000 0.000000 Largest value of LMaxK found 0 Total Cross Sections Energy Total Cross Section 0.00010 10.22454 0.01000 5.45573 0.50000 1.21416 + Data Record LMaxK - 1 + Command TotalCrossSection + Using LMaxK 1 Continuum Symmetry A1 - E (eV) XS(angs^2) EPS(radians) 0.000100 10.224541 0.004621 0.010000 5.455735 0.033763 0.500000 1.214162 -0.112844 Continuum Symmetry A2 - E (eV) XS(angs^2) EPS(radians) 0.000100 0.000000 0.000000 0.010000 0.000000 0.000000 0.500000 0.000000 0.000000 Largest value of LMaxK found 0 Total Cross Sections Energy Total Cross Section 0.00010 10.22454 0.01000 5.45573 0.50000 1.21416 Time Now = 10.9901 Delta time = 0.0024 Finalize