[CP2K-user] [CP2K:17355] CPASSERT in CURRENT calculation for NMR

[Ronald Cohen]

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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