[CP2K-user] Bend potential having no effect & excluding specific electrostatic interactions
Václav Havel
10751... at qq.com
Wed May 19 16:06:13 UTC 2021
Hi
Thanks for you kind remind , I meet the same problem and I have solved.
Best
Vaclav
在2015年2月17日星期二 UTC+8 上午7:40:28<chri... at gmail.com> 写道：
> Thanks for viewing, but I have figured out how to solve the issue using
> &TOPOLOGY
> ...
> CONNECTIVITY GENERATE
> &GENERATE
> CREATE_MOLECULES
> REORDER
> &END GENERATE
> ....
>
>
> On Monday, February 16, 2015 at 2:14:03 PM UTC-8, Christopher Mauney wrote:
>>
>> 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 <(214)%20748-3647>
>>> 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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