[CP2K-user] [CP2K:17356] Re: CPASSERT in CURRENT calculation for NMR

[Marcella Iannuzzi]

Dear Ron Cohen

The problem seems to be that for the GAUGE ATOM not-orthorhombic boxes are 
not accepted.
Unfortunately there is no earlier stop. I put this in the to-do list

Kind regards
Marcella

On Friday, July 22, 2022 at 3:59:03 PM UTC+2 reco... at gmail.com wrote:

> I am trying to run a large supercell for nmr with the current development 
> CP2K and after many failures got the linear response to converge. However, 
> it dies from a bound error in qs_linres_current.F:1321 . The last printout 
> is:
>
> Inizialization of the NMR environment
>
> NMR| Shift gapw radius (a.u.) 1.133836E+02
> NMR| Shift factor (ppm) 6.601835E-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 7.008891E-04
> NMR| Shielding tensor computed for 165 atoms
>
>
> *******************************************************************************
> * ___ *
> * / \ *
> * [ABORT] *
> * \___/ CPASSERT failed *
> * | *
> * O/| *
> * /| | *
> * / \ qs_linres_current.F:1321 *
>
> *******************************************************************************
>
>
> ===== Routine Calling Stack ===== 
>
> 5 calculate_jrho_resp
> 4 current_build_current
> 3 linres_calculation_low
> 2 linres_calculation
> 1 CP2K
>
> I attach my inputs and output. Thank you for any ideas or help. Is there 
> something I need to increase, or do I need to choose a different gauge?
>
> Sincerely,
>
> Ron Cohen
>
>

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