[CP2K-user] There is something wrong with NMR work

[Allen Ben]

Dear cp2k users and developers
I want to draw a NMR plot for a COF model, so I start a NMR work refer to 
cp2k's test file to get the chemical shift. But When it reaches LINRES 
step, It's abort. The message shown in output file is :
===============================================================================
                        START LINRES CALCULATION
 ===============================================================================

 LINRES| Properties to be calculated:
                                                             NMR Chemical 
Shift
 LINRES|                                                         LOCALIZED 
PSI0
 LINRES| Optimization algorithm                             Conjugate 
Gradients
 LINRES| Preconditioner                                                
FULL_ALL
 LINRES| EPS                                                            
1.0E-06
 LINRES| MAX_ITER                                                          
 200

  Total energy ground state:                              
 -4763.83923898186913

                   *** Start current Calculation ***

         Inizialization of the current environment

 To get CURRENT parameters within PBC you need localized zero order 
orbitals 
 CURRENT| Gauge used                                        
R_AND_STEP_FUNCTION
 CURRENT| Use old gauge code                                                
  T
 CURRENT| Compute chi for PBC calculation                                  
   F
 CURRENT| Orbital center used                                          
 WANNIER
 CURRENT| Compute   311 selected response functions out of   311 for spin  1
 CURRENT| There is a total of    311 (clustered) center(s) for spin  1
 CURRENT| Calculation of the p and (r-d)xp operators applied to psi0

 CURRENT| current_operators: CheckSum L_x = 0.9900988469688359E+08
 CURRENT| current_operators: CheckSum L_y = 0.2258733865900685E+09
 CURRENT| current_operators: CheckSum L_z = 0.1001722405284383E+09
 CURRENT| current_operators: CheckSum P_x = 0.1097233526243622E+04
 CURRENT| current_operators: CheckSum P_y = 0.1010338495642842E+04
 CURRENT| current_operators: CheckSum P_z = 0.1097846672921483E+04
         *** Self consistent optimization of the response wavefunctions ***

         Response to the perturbation operator P_x

  Iteration    Method   Restart      Stepsize      Convergence         Time
  
------------------------------------------------------------------------------
        1        PCG       F         0.00E+00      0.1639260646       37.81
        2        PCG       F         0.10E+01      0.0009299495       42.39
        3        PCG       F         0.27E+01      0.0003709682       47.06
        4        PCG       F         0.34E+01      0.0002216813       52.11
        5        PCG       F         0.34E+01      0.0002036118       57.00
        6        PCG       F         0.61E+01      0.0004220724       63.60
        7        PCG       F         0.59E+01      0.0009070417       71.60
        8        PCG       F         0.77E+01      0.0033054886       76.40
        9        PCG       F         0.39E+02      0.2945703141       80.95

 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/                            tr(Ap_j*p_j) < 0                      
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                                
 qs_linres_methods.F:537 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            6 linres_solver
            5 current_response
            4 linres_calculation_low
            3 qs_energies_properties
            2 qs_energies
            1 CP2K

I don't know what the problem is, and the  input and output file were 
attached below.
Thanks for your help.
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