[CP2K:2480] EPR calculation with PBC
Teodoro Laino
teodor... at gmail.com
Fri Dec 18 13:43:23 UTC 2009
Dear Caterina,
that errors triggers an unimplemented method in CP2K.
For EPR you need second derivatives of E_xc: for GPW only few methods
are implemented. You need to specify the keyword XC_DERIV
(http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_GRID.html#desc_XC_DERIV)
to one of the possible values:
spline2_smooth or spline3_smooth or nn10_smooth or nn50_smooth.
I would check with guys here that have implemented EPR, whether it is a
good choice to use GPW rather than employing GAPW (check also the paper
that describes the implementation of EPS in cp2k) for your case.
Teo
Caterina wrote:
> 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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