EPR calculation with PBC

Caterina bern... at libero.it
Fri Dec 18 13:29:30 UTC 2009
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Dear CP2K experts,
I'm trying to set up a QM/MM calculations of EPR magnetic properties,
using PBC, but I find an error message as soon as the job starts the
indirect spin-spin coupling calculation. On the other hand, the input
without the call to that module works to the end.
Please, could you give a look at my input file?
Below the error message is shown.

&FORCE_EVAL
  METHOD QMMM
  &DFT
    basis_set_file_name BASIS_SET
    potential_file_name POTENTIAL
    charge 0
    multiplicity 2
    uks
    &MGRID
      commensurate
      cutoff 280
    &INTERPOLATOR
      eps_r 1.0e-15
      eps_x 1.0e-15
      maxiter 100
    &END INTERPOLATOR
    &END MGRID
    &QS
    &END QS
    &SCF
       scf_guess restart
       max_scf 30
       &OT
         preconditioner FULL_SINGLE_INVERSE
         minimizer DIIS
         n_diis 7
       &END
       &OUTER_SCF
         max_scf 5
         eps_scf 1.0E-6
       &END
       &PRINT
         &RESTART
            add_last NUMERIC
            backup_copies 0
         &END
         &RESTART_HISTORY OFF
         &END
       &END
    &END SCF
    &XC
      &XC_FUNCTIONAL blyp
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PROPERTIES
    &LINRES
       MAX_ITER 30
       PRECONDITIONER FULL_SINGLE_INVERSE
       &LOCALIZE
         MAX_ITER 30
       &END LOCALIZE
       &EPR
         &PRINT
            &G_TENSOR
               &XC
                 &XC_FUNCTIONAL blyp
                 &END XC_FUNCTIONAL
               &END XC
            &END G_TENSOR
         &END PRINT
       &END EPR
       &SPINSPIN
       &END SPINSPIN
    &END LINRES
  &END PROPERTIES
  &MM
    &FORCEFIELD
      parm_file_name file.inp
      parmtype CHM
      ei_scale14 1.0
      vdw_scale14 1.0
      &SPLINE
        emax_spline 1.0
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ewald_type SPME
        alpha 0.44
        gmax 81
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    nocompatibility
    ecoupl GAUSS
    use_geep_lib 10
    &CELL
      abc 25.0 25.0 25.0
      periodic xyz
    &END CELL
    &INTERPOLATOR
      eps_r 1.0e-15
      eps_x 1.0e-15
      maxiter 100
    &END INTERPOLATOR
    &PERIODIC
      gmax 0.5
      &MULTIPOLE
        analytical_gterm
        ewald_precision 1.00000000E-06
        ngrids 50 50 50
        rcut 40
      &END MULTIPOLE
    &END PERIODIC
    &PRINT
      &PERIODIC_INFO
      &END PERIODIC_INFO
      &POTENTIAL
      &END POTENTIAL
    &END PRINT
    &LINK
      alpha 1.50
      link_type IMOMM
      MM_INDEX 2306
      QM_INDEX 2318
      QMMM_SCALE_FACTOR 0.0
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.50
      LINK_TYPE IMOMM
      MM_INDEX 2346
      QM_INDEX 2344
      QMMM_SCALE_FACTOR 0.0
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.50
      LINK_TYPE IMOMM
      MM_INDEX 3511
      QM_INDEX 3513
      QMMM_SCALE_FACTOR 0.0
      RADIUS 0.80
    &END LINK
    &MM_KIND NH3
      RADIUS 0.71
    &END MM_KIND
    &MM_KIND HC
      RADIUS 0.32
    &END MM_KIND
    &MM_KIND CT1
      RADIUS 0.77
    &END MM_KIND
    &MM_KIND HB
      RADIUS 0.30
    &END MM_KIND
    &MM_KIND CT3
      RADIUS 0.78
    &END MM_KIND
    &MM_KIND HA
      RADIUS 0.32
    &END MM_KIND
    &MM_KIND C
      RADIUS 0.69
    &END MM_KIND
    &MM_KIND O
      RADIUS 0.52
    &END MM_KIND
    &MM_KIND NH1
      RADIUS 0.65
    &END MM_KIND
    &MM_KIND H
      RADIUS 0.34
    &END MM_KIND
    &MM_KIND OH1
      RADIUS 0.65
    &END MM_KIND
    &MM_KIND CT2
      RADIUS 0.78
    &END MM_KIND
    &MM_KIND SM
      RADIUS 1.02
    &END MM_KIND
    &MM_KIND CC
      RADIUS 0.73
    &END MM_KIND
    &MM_KIND OC
      RADIUS 0.56
    &END MM_KIND
    &MM_KIND NC2
      RADIUS 0.69
    &END MM_KIND
    &MM_KIND NH2
      RADIUS 0.66
    &END MM_KIND
    &MM_KIND CA
      RADIUS 0.70
    &END MM_KIND
    &MM_KIND HP
      RADIUS 0.37
    &END MM_KIND
    &MM_KIND N
      RADIUS 0.64
    &END MM_KIND
    &MM_KIND CP3
      RADIUS 0.79
    &END MM_KIND
    &MM_KIND CP1
      RADIUS 0.77
    &END MM_KIND
    &MM_KIND CP2
      RADIUS 0.77
    &END MM_KIND
    &MM_KIND CD
      RADIUS 0.74
    &END MM_KIND
    &MM_KIND OB
      RADIUS 0.49
    &END MM_KIND
    &MM_KIND NR2
      RADIUS 0.65
    &END MM_KIND
    &MM_KIND CPH1
      RADIUS 0.70
    &END MM_KIND
    &MM_KIND CPH2
      RADIUS 0.67
    &END MM_KIND
    &MM_KIND HR1
      RADIUS 0.40
    &END MM_KIND
    &MM_KIND NR1
      RADIUS 0.69
    &END MM_KIND
    &MM_KIND HR3
      RADIUS 0.39
    &END MM_KIND
    &MM_KIND NR3
      RADIUS 0.66
    &END MM_KIND
    &MM_KIND HR2
      RADIUS 0.40
    &END MM_KIND
    &MM_KIND S
      RADIUS 1.04
    &END MM_KIND
    &MM_KIND CY
      RADIUS 0.72
    &END MM_KIND
    &MM_KIND NY
      RADIUS 0.66
    &END MM_KIND
    &MM_KIND CPT
      RADIUS 0.70
    &END MM_KIND
    &MM_KIND FE
      RADIUS 1.58
    &END MM_KIND
    &MM_KIND NPH
      RADIUS 0.58
    &END MM_KIND
    &MM_KIND CPA
      RADIUS 0.60
    &END MM_KIND
    &MM_KIND CPB
      RADIUS 0.71
    &END MM_KIND
    &MM_KIND CPM
      RADIUS 1.12
    &END MM_KIND
    &QM_KIND H
      MM_INDEX 2321 2323 2325 2326 2329 2331 2335 2337 2339 2341 2345
3514 3515 3517 3518
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 2319 2343 3520 3521
    &END QM_KIND
    &QM_KIND C
      MM_INDEX 2318 2322 2324 2327 2328 2332 2333 2334 2336 2338 2340
2342 3513 3516 3519
    &END QM_KIND
    &QM_KIND N
      MM_INDEX 2320 2330 2344
    &END QM_KIND
  &END QMMM
  &SUBSYS
    &CELL
      abc 69.0 80.0 76.0
      periodic xyz
    &END CELL
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND N
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &TOPOLOGY
      COORD_FILE_NAME file.pdb
      COORDINATE pdb
      CONN_FILE_NAME file.psf
      CONN_FILE_FORMAT upsf
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT epr
  RUN_TYPE LINEAR_RESPONSE
  PRINT_LEVEL medium
&END GLOBAL


                   *** Start indirect spin-spin coupling Calculation
***

         Inizialization of the ISSC environment

  ISSC| spin-spin coupling computed for                      40 atoms
 ISSC| fermi_contact: CheckSum = 0.2386185880468922E+01
 ISSC| pso_x: CheckSum = 0.4168241766757743E+01
 ISSC| pso_y: CheckSum = 0.4303652843740947E+01
 ISSC| pso_z: CheckSum = 0.4351735006689480E+01
 ISSC| efg (3xx-rr)/3: CheckSum = 0.2517874269321043E+01
 ISSC| efg (3yy-rr)/3: CheckSum = 0.2048581564762725E+01
 ISSC| efg (3zz-rr)/3: CheckSum = 0.1960045254505547E+01
 ISSC| efg xy: CheckSum = 0.2051620496534547E+01
 ISSC| efg xz: CheckSum = 0.1460576839428748E+01
 ISSC| efg yz: CheckSum = 0.2137496817885361E+01
 ISSC| all operator: CheckSum = 0.2738601074009506E+02
         *** Self consistent optimization of the response
wavefunctions ***

         Response to the perturbation operator efg_xx

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0004935162
        2            PCG            F           0.22E+01
0.0000545178
        3            PCG            F           0.26E+01
0.0000084169

 The linear solver converged in    3 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator efg_xy

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0002593847
        2            PCG            F           0.20E+01
0.0000185168
        3            PCG            F           0.26E+01
0.0000022711

 The linear solver converged in    3 iterations.
         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator efg_xz

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0002614789
        2            PCG            F           0.21E+01
0.0000202625
        3            PCG            F           0.29E+01
0.0000041635

 The linear solver converged in    3 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator efg_yy

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0001803003
        2            PCG            F           0.22E+01
0.0000207527
        3            PCG            F           0.27E+01
0.0000037525

 The linear solver converged in    3 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator efg_yz

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0000652589
        2            PCG            F           0.22E+01
0.0000055426

 The linear solver converged in    2 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator efg_zz

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0001946202
        2            PCG            F           0.22E+01
0.0000164401
        3            PCG            F           0.27E+01
0.0000027029

 The linear solver converged in    3 iterations.
         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator pso_x

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0001491062
        2            PCG            F           0.27E+01
0.0000198749
        3            PCG            F           0.35E+01
0.0000038850

 The linear solver converged in    3 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator pso_y

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0003938709
        2            PCG            F           0.23E+01
0.0000336160
        3            PCG            F           0.36E+01
0.0000097212

 The linear solver converged in    3 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator pso_z

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0003610068
        2            PCG            F           0.22E+01
0.0000297695
        3            PCG            F           0.29E+01
0.0000050868

 The linear solver converged in    3 iterations.

         Write the resulting psi1 in restart file... not implemented
yet
         Response to the perturbation operator fc

  Iteration        Method        Restart        Stepsize
Convergence
 
-----------------------------------------------------------------------------
        1            PCG            F           0.00E+00
0.0093648119
 *
 *** 5312.383 ERRORL2 in xc:xc_calc_2nd_deriv processor      0
err=-300   ***
 *** condition FAILED at line
2841                                         ***
 *

 ===== Routine Calling Stack =====
            7 xc_calc_2nd_deriv
            6 apply_op_2
            5 apply_op
            4 linres_solver
            3 issc_response
            2 linres_calculation
            1 CP2K
 CP2K| condition FAILED at line 2841
 CP2K| Abnormal program termination, stopped by process number 0
~
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