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full-out.dat
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Temperature: 0 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 1 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
WARNING: partition function is very close to zero!!
: (Not enough eigenvalues < kT)
Omega = 0.81653E+13 rad/s
Omega = 1.29954 THz
Omega = 5.37436 meV
Omega = 43.34820 cm-1
Calculating thermally averaged x position...
Thermal average x = 0.00000E+00 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.00000E+00
Temperature: 1 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 2 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.81638E+13 rad/s
Omega = 1.29932 THz
Omega = 5.37342 meV
Omega = 43.34062 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.64359E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.82909E-27
Temperature: 2 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 2 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.81279E+13 rad/s
Omega = 1.29360 THz
Omega = 5.34977 meV
Omega = 43.14986 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.60950E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.33029E-13
Temperature: 3 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 2 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.80378E+13 rad/s
Omega = 1.27926 THz
Omega = 5.29047 meV
Omega = 42.67150 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.56599E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.12949E-08
Temperature: 4 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 3 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.79133E+13 rad/s
Omega = 1.25945 THz
Omega = 5.20854 meV
Omega = 42.01072 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.53158E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.27378E-06
Temperature: 5 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 3 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.77696E+13 rad/s
Omega = 1.23657 THz
Omega = 5.11392 meV
Omega = 41.24752 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.50625E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.70032E-05
Temperature: 6 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 4 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.76144E+13 rad/s
Omega = 1.21187 THz
Omega = 5.01179 meV
Omega = 40.42377 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.48732E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.61692E-04
Temperature: 7 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 4 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.74520E+13 rad/s
Omega = 1.18602 THz
Omega = 4.90489 meV
Omega = 39.56153 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.47256E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.29424E-03
Temperature: 8 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 4 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.72848E+13 rad/s
Omega = 1.15942 THz
Omega = 4.79486 meV
Omega = 38.67410 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.46045E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.95438E-03
Temperature: 9 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 4 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.71149E+13 rad/s
Omega = 1.13237 THz
Omega = 4.68300 meV
Omega = 37.77183 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.44998E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.23912E-02
Temperature: 10 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 5 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.69440E+13 rad/s
Omega = 1.10517 THz
Omega = 4.57052 meV
Omega = 36.86459 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.44050E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.49967E-02
Temperature: 11 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 5 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.67741E+13 rad/s
Omega = 1.07813 THz
Omega = 4.45869 meV
Omega = 35.96263 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.43161E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.91435E-02
Temperature: 12 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 5 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.66071E+13 rad/s
Omega = 1.05156 THz
Omega = 4.34880 meV
Omega = 35.07627 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.42306E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.15138E-01
Temperature: 13 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 6 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.64449E+13 rad/s
Omega = 1.02575 THz
Omega = 4.24205 meV
Omega = 34.21527 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.41473E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.23195E-01
Temperature: 14 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 6 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.62892E+13 rad/s
Omega = 1.00095 THz
Omega = 4.13951 meV
Omega = 33.38822 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.40654E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.33427E-01
Temperature: 15 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 6 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.61411E+13 rad/s
Omega = 0.97738 THz
Omega = 4.04204 meV
Omega = 32.60199 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.39847E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.45854E-01
Temperature: 16 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done
Minimum value of potential: -0.4932876457584E-02 eV
Maximum value of potential: 0.1787412947040E+01 eV
Writing potential to file potential-new.dat...
...done
Fourier grid has 1024 points. Transforming potential...
...done
Now solving Schroedinger equation in Fourier space...
...done
Now inverse transforming and normalising eigenvectors...
...done
Determining corresponding mode frequency...
Used 6 eigenvalues to get convergence of 10^-6 in partition function...
Writing eigenvectors used in determining partition function to file
wavefns.dat for plotting...
Omega = 0.60016E+13 rad/s
Omega = 0.95518 THz
Omega = 3.95023 meV
Omega = 31.86153 cm-1
Calculating thermally averaged x position...
Thermal average x = -0.39050E-11 amu^1/2 A
Calculating thermal occupation of mode...
Thermal occupation of mode = 0.60421E-01
Temperature: 17 K
******************************************************
PROGRAM TO SOLVE 1D SCHROEDINGER EQUATION
Potential assumed to be eV, distance in (a.m.u.)^1/2 A
------
[email protected] 2015
******************************************************
Reading in desired number of grid points...
...done
Reading in mass factor...
...done
Reading in subroutine choice...
...done
Will attempt to solve Schroedinger equation in Fourier space:
Reading in temperature (in Kelvin)...
...done
Polynomial fitted function found...
Order of polynomial: 20
Coefficients read in successfully...
...reading in max and min x values...
...done. Now determining function...
...done