Bend potential having no effect & excluding specific electrostatic interactions
Christopher Mauney
christop... at gmail.com
Mon Feb 16 22:14:03 UTC 2015
I am attempting to run a geometry optimization on MgSi2O3 using a
Buckingham potential. I attempted to include a three-body interaction
among the Si-O, but it does not appear to have any effect at all on the
outcome. I've attempted to adjust the force constant, but no difference in
final result. Am I missing the meaning of this section?
Furthermore, I would like to (for testing purposes) eliminate the Mg-Si
electrostatic interaction, but am unsure how to do this. Is there a way to
exclude this interaction?
Thanks.
-Christopher Mauney
input file:
> &GLOBAL
> BLACS_GRID SQUARE
> BLACS_REPEATABLE F
> PREFERRED_DIAG_LIBRARY SL
> PREFERRED_FFT_LIBRARY FFTW3
> FFTW_WISDOM_FILE_NAME /etc/fftw/wisdom
> FFTW_PLAN_TYPE ESTIMATE
> EXTENDED_FFT_LENGTHS F
> FFT_POOL_SCRATCH_LIMIT 15
> ALLTOALL_SGL F
> PRINT_LEVEL LOW
> PROGRAM_NAME CP2K
> PROJECT_NAME sigen-test
> OUTPUT_FILE_NAME
> RUN_TYPE GEO_OPT
> WALLTIME
> ECHO_INPUT F
> ECHO_ALL_HOSTS F
> TRACE F
> TRACE_MASTER T
> TRACE_MAX 2147483647
> FLUSH_SHOULD_FLUSH T
> CALLGRAPH NONE
> CALLGRAPH_FILE_NAME
> SEED 2000
> SAVE_MEM F
> ENABLE_UNSUPPORTED_FEATURES F
> &END GLOBAL
> &MOTION
> &GEO_OPT
> TYPE MINIMIZATION
> OPTIMIZER BFGS
> MAX_ITER 100
> MAX_DR 1.0000000000000000E-04
> MAX_FORCE 1.0000000000000001E-05
> RMS_DR 1.5000000000000000E-03
> RMS_FORCE 2.9999999999999997E-04
> STEP_START_VAL 0
> &BFGS
> TRUST_RADIUS 2.5000000000000000E-01
> USE_MODEL_HESSIAN T
> USE_RAT_FUN_OPT F
> RESTART_HESSIAN F
> RESTART_FILE_NAME
> &RESTART OFF
> ADD_LAST NUMERIC
> COMMON_ITERATION_LEVELS 2
> FILENAME BFGS
> LOG_PRINT_KEY F
> &END RESTART
> &END BFGS
> &END GEO_OPT
> &PRINT
> &TRAJECTORY SILENT
> ADD_LAST NUMERIC
> COMMON_ITERATION_LEVELS 1
> FILENAME
> LOG_PRINT_KEY F
> UNIT angstrom
> FORMAT XMOL
> CHARGE_OCCUP F
> CHARGE_BETA F
> CHARGE_EXTENDED F
> &EACH
> JUST_ENERGY 1
> POWELL_OPT 1
> QS_SCF 1
> XAS_SCF 1
> MD 1
> METADYNAMICS 1
> GEO_OPT 1
> ROT_OPT 1
> CELL_OPT 1
> BAND 1
> EP_LIN_SOLVER 1
> SPLINE_FIND_COEFFS 1
> REPLICA_EVAL 1
> BSSE 1
> SHELL_OPT 1
> &END EACH
> &END TRAJECTORY
> &RESTART OFF
> ADD_LAST NUMERIC
> COMMON_ITERATION_LEVELS 1
> FILENAME
> LOG_PRINT_KEY F
> BACKUP_COPIES 3
> SPLIT_RESTART_FILE F
> &END RESTART
> &RESTART_HISTORY OFF
> ADD_LAST NO
> COMMON_ITERATION_LEVELS 0
> FILENAME
> LOG_PRINT_KEY F
> &END RESTART_HISTORY
> &END PRINT
> &END MOTION
> &FORCE_EVAL
> METHOD FIST
> STRESS_TENSOR NONE
> &MM
> &FORCEFIELD
> PARMTYPE OFF
> VDW_SCALE14 1.0000000000000000E+00
> EI_SCALE14 0.0000000000000000E+00
> SHIFT_CUTOFF T
> DO_NONBONDED T
> IGNORE_MISSING_CRITICAL_PARAMS F
> MULTIPLE_POTENTIAL F
> ZBL_SCATTERING F
> &SPLINE
> R0_NB 1.0000000000000001E-01
> RCUT_NB -1.0000000000000000E+00
> EMAX_SPLINE 1.0000000000000000E+02
> EMAX_ACCURACY 2.0000000000000000E-02
> EPS_SPLINE 9.9999999999999995E-08
> NPOINTS -1
> UNIQUE_SPLINE F
> &END SPLINE
> &NONBONDED
> &WILLIAMS
> ATOMS O O
> A 2.6416495841429514E+08
> B 6.7114093959731544E+00
> C 3.2353360747630242E+05
> RCUT 1.0000000000000002E+01
> &END WILLIAMS
> &WILLIAMS
> ATOMS Si O
> A 1.4899105572958285E+07
> B 3.1199301135654558E+00
> C 1.2372236150635568E+05
> RCUT 1.0000000000000002E+01
> &END WILLIAMS
> &WILLIAMS
> ATOMS Si Si
> A 9.2258269084930563E+08
> B 4.9751243781094523E+00
> C 5.1846608733236147E+06
> RCUT 1.0000000000000002E+01
> &END WILLIAMS
> &WILLIAMS
> ATOMS Mg O
> A 9.5342615460017957E+06
> B 3.0845157310302285E+00
> C 0.0000000000000000E+00
> RCUT 1.0000000000000002E+01
> &END WILLIAMS
> &WILLIAMS
> ATOMS Mg Si
> A 0.0000000000000000E+00
> B 0.0000000000000000E+00
> C 0.0000000000000000E+00
> RCUT 1.0000000000000002E+01
> &END WILLIAMS
> &WILLIAMS
> ATOMS Mg Mg
> A 0.0000000000000000E+00
> B 0.0000000000000000E+00
> C 0.0000000000000000E+00
> RCUT 1.0000000000000002E+01
> &END WILLIAMS
> &END NONBONDED
> &CHARGE
> ATOM O
> CHARGE -2.0000000000000000E+00
> &END CHARGE
> &CHARGE
> ATOM SI
> CHARGE 4.0000000000000000E+00
> &END CHARGE
> &CHARGE
> ATOM MG
> CHARGE 2.0000000000000000E+00
> &END CHARGE
> &BEND
> ATOMS O SI O
> KIND HARMONIC
> K 2.0972000000000000E+00
> CB 0.0000000000000000E+00
> R012 0.0000000000000000E+00
> R032 0.0000000000000000E+00
> KBS12 0.0000000000000000E+00
> KBS32 0.0000000000000000E+00
> KSS 0.0000000000000000E+00
> THETA0 1.9106119321581925E+00
> &END BEND
> &BEND
> ATOMS O MG O
> KIND HARMONIC
> K 2.0972000000000000E+00
> CB 0.0000000000000000E+00
> R012 0.0000000000000000E+00
> R032 0.0000000000000000E+00
> KBS12 0.0000000000000000E+00
> KBS32 0.0000000000000000E+00
> KSS 0.0000000000000000E+00
> THETA0 1.5707963267948966E+00
> &END BEND
> &END FORCEFIELD
> &POISSON
> POISSON_SOLVER ANALYTIC
> PERIODIC NONE
> &EWALD
> EWALD_TYPE NONE
> EWALD_ACCURACY 9.9999999999999995E-07
> ALPHA 3.4999999999999998E-01
> NS_MAX 11
> O_SPLINE 6
> EPSILON 9.9999999999999995E-07
> &END EWALD
> &END POISSON
> &END MM
> &SUBSYS
> &CELL
> ABC 2.0000000000000004E+01 2.0000000000000004E+01
> 2.0000000000000004E+01
> ALPHA_BETA_GAMMA 9.0000000000000000E+01
> 9.0000000000000000E+01 9.0000000000000000E+01
> CELL_FILE_FORMAT CP2K
> PERIODIC NONE
> MULTIPLE_UNIT_CELL 1 1 1
> SYMMETRY NONE
> &END CELL
> &TOPOLOGY
> CHARGE_OCCUP F
> CHARGE_BETA F
> CHARGE_EXTENDED F
> PARA_RES T
> MOL_CHECK T
> USE_G96_VELOCITY F
> COORD_FILE_NAME mgsi-test.xyz
> COORD_FILE_FORMAT XYZ
> NUMBER_OF_ATOMS -1
> CONN_FILE_FORMAT GENERATE
> DISABLE_EXCLUSION_LISTS F
> EXCLUDE_VDW 1-3
> EXCLUDE_EI 1-3
> AUTOGEN_EXCLUDE_LISTS F
> MULTIPLE_UNIT_CELL 1 1 1
> MEMORY_PROGRESSION_FACTOR 1.2000000000000000E+00
> &END TOPOLOGY
> &END SUBSYS
> &END FORCE_EVAL
mgsi-test.xyz:
> 6
Si 5.100733801 7.021427036 5.000000000
> Si 8.599266199 7.021427036 5.000000000
> O 6.850000000 7.149878576 5.000000000
> O 5.000213137 5.388401447 5.000000000
> O 8.699786863 5.388401447 5.000000000
> Mg 6.850000000 5.000464458 5.000000000
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