Warnings during Chemical Shift Calculation

[Reinout]

Hi yimanu,

these are debug messages: listing of some conversion factors, some
integration checks of the currents of the grids, some checksums.
Please bear in mind that this piece of the code is more or less
working, but not yet entirely finished.

Reinout

On 18 aug, 17:01, yimanu <duu... at gmail.com> wrote:
> Hello Everyone
>
> I am trying to do some NMR chemical shift calculations. As a start I
> did a calculation on TMS. The run completes successfully but there are
> a lot of warnings during the shift calculations:
>
>                     *** Start NMR Chemical Shift Calculation ***
>
>          Inizialization of the NMR environment
>
>    NMR|      Shift factor (ppm)
> 2.338084E-03
>    NMR| Shift factor gapw (ppm)                               5.325134E
> +01
>    NMR|        Chi factor  (SI)                               1.972757E
> +01
>    NMR| Conversion Chi (ppm/cgs)
> 6.022045E-02
>    NMR| Conversion Chi to Shift
> 2.482246E-04
>    NMR|   Shielding tensor computed for   17 atoms
>  Integrated j_xx(r): G-space=  0.1765028262589771E+02 R-space=
> 0.1765028262589767E+02
>  Integrated j_yx(r): G-space=  0.4456727518919513E+01 R-space=
> 0.4456727518919308E+01
>  Integrated j_zx(r): G-space=  0.8655127519339118E+01 R-space=
> 0.8655127519339146E+01
>  CheckSum R-integrated j=  0.2015703671991446E+02
>  WARNING WARNING WARNING WARNING WARNING WARNING WARNING
>  chi_analytic: gapw= T
>  WARNING WARNING WARNING WARNING WARNING WARNING WARNING
>  Integrated local j_xx(r)= -0.7702863271967694E-03
>  Integrated local j_yx(r)= -0.2442535891675479E-03
>  Integrated local j_zx(r)=  0.1749204257852251E-03
>  Integrated j_xy(r): G-space=  0.3332437658313393E+01 R-space=
> 0.3332437658313381E+01
>  Integrated j_yy(r): G-space=  0.3593426072515626E+02 R-space=
> 0.3593426072515625E+02
>  Integrated j_zy(r): G-space=  0.8327572057513589E+01 R-space=
> 0.8327572057514772E+01
>  CheckSum R-integrated j=  0.3703680184604433E+02
>  WARNING WARNING WARNING WARNING WARNING WARNING WARNING
>  chi_analytic: gapw= T
>  WARNING WARNING WARNING WARNING WARNING WARNING WARNING
>  Integrated local j_xy(r)=  0.5296555797590780E-03
>  Integrated local j_yy(r)= -0.4250420475046888E-03
>  Integrated local j_zy(r)= -0.1273095631096344E-03
>  Integrated j_xz(r): G-space=  0.9737973750773703E+01 R-space=
> 0.9737973750773822E+01
>  Integrated j_yz(r): G-space=  0.3809183747391607E+01 R-space=
> 0.3809183747391216E+01
>  Integrated j_zz(r): G-space=  0.3356479131871663E+02 R-space=
> 0.3356479131871663E+02
>  CheckSum R-integrated j=  0.3515584204454709E+02
>  WARNING WARNING WARNING WARNING WARNING WARNING WARNING
>  chi_analytic: gapw= T
>  WARNING WARNING WARNING WARNING WARNING WARNING WARNING
>  Integrated local j_xz(r)=  0.3667413276425106E-03
>  Integrated local j_yz(r)=  0.3666708844100863E-03
>  Integrated local j_zz(r)= -0.3206423256857115E-03
>  CheckSum Chi =  0.1748480356041009E+04
>  CheckSum Shifts =  0.8925214358831012E+03
>
> what could be the cause of this?
>
> many thanks
>
> yimanu