[CP2K-user] Convergence problem- MD calculation for metal surface
Kevin
amin.ja... at gmail.com
Fri May 10 14:02:59 UTC 2019
Dear Matt,
I would highly appreciate that if you let me know about any updates.
Best,
Kevin
On Tuesday, April 2, 2019 at 12:49:53 AM UTC+2, Kevin wrote:
>
> Dear Matt,
>
> Thanks for the feedback. Actually I have used the same super-cell size of
> the optimized slab and also whenever I use AIMD it works (but it's
> expensive!). So I think the structure is OK.
> I even tried once with OT method and again didn't get the mentioned error.
> I have encountered the error while using DFTB or PM6.
>
> On Monday, April 1, 2019 at 8:04:28 PM UTC+2, Matt W wrote:
>>
>> I've not looked at your files, but are you sure you don't have atoms on
>> top of each other, maybe across periodic images?
>>
>> On Sunday, March 31, 2019 at 11:27:50 PM UTC+1, Kevin wrote:
>>>
>>>
>>> Dear all,
>>> I'm encountering convergence problem for the MD simulation of single
>>> molecule adsorption on Ni surface. This is a test case to see if I can
>>> calculate my desired system. I'm using a GLE thermostat.
>>> I've tried using DFTB and PM6 but in both cases I receive the error
>>> below, mentioning:
>>> *"Bad condition number R_COND = 0.000E+00 (smaller than the machine
>>> working precision" common/mathlib.F:709.*
>>> As you know, DFTB or PM6 are chosen because of their inexpensiveness!
>>>
>>> [image: Capture.PNG]
>>>
>>>
>>> Here is my input file and I've attached the coordinate file:
>>>
>>>
>>> &GLOBAL
>>> PROJECT CH4-Ni
>>> RUN_TYPE MD
>>> PRINT_LEVEL LOW
>>> &END GLOBAL
>>>
>>> &FORCE_EVAL
>>> METHOD Quickstep
>>> &DFT
>>> &QS
>>> METHOD PM6
>>> &SE
>>> RC_INTERACTION [angstrom] 8.0
>>> RC_COULOMB [angstrom] 8.0
>>> RC_RANGE [angstrom] 0.05
>>> &END
>>> &END QS
>>> ! &QS
>>> ! METHOD DFTB
>>> ! &DFTB
>>> ! SELF_CONSISTENT T
>>> ! DO_EWALD T
>>> ! DISPERSION T
>>> ! &PARAMETER
>>> ! PARAM_FILE_PATH /data/scc
>>> ! PARAM_FILE_NAME scc_parameter
>>> ! UFF_FORCE_FIELD uff_table
>>> ! &END PARAMETER
>>> ! &END DFTB
>>> ! &END QS
>>> &SCF
>>> MAX_SCF 30
>>> EPS_SCF 5.0E-6
>>> &OUTER_SCF
>>> MAX_SCF 30
>>> EPS_SCF 5.0E-6
>>> &END
>>> &DIAGONALIZATION ON
>>> ALGORITHM STANDARD
>>> &END DIAGONALIZATION
>>> ADDED_MOS 300
>>> &SMEAR ON
>>> METHOD FERMI_DIRAC
>>> ELECTRONIC_TEMPERATURE [K] 350
>>> &END SMEAR
>>> &MIXING
>>> METHOD BROYDEN_MIXING
>>> BETA 1.5
>>> ALPHA 0.1
>>> NBROYDEN 8
>>> &END MIXING
>>> &PRINT
>>> &RESTART LOW
>>> BACKUP_COPIES 1
>>> &END RESTART
>>> &END PRINT
>>> SCF_GUESS ATOMIC
>>> &END SCF
>>> &POISSON
>>> POISSON_SOLVER MT
>>> PERIODIC XY
>>> &EWALD
>>> EWALD_TYPE SPME
>>> GMAX 25
>>> O_SPLINE 5
>>> &END EWALD
>>> &END POISSON
>>> &END DFT
>>>
>>> &SUBSYS
>>> &CELL
>>> ABC 12.4597 12.9485 23.1387
>>> PERIODIC XY
>>> &END CELL
>>> &COORD
>>> @INCLUDE 'ch4-ni.coord'
>>> &END COORD
>>> &TOPOLOGY
>>> &CENTER_COORDINATES
>>> &END CENTER_COORDINATES
>>> &END TOPOLOGY
>>> &END SUBSYS
>>> &END FORCE_EVAL
>>>
>>> &MOTION
>>> &MD
>>> ENSEMBLE NVT
>>> STEPS 10000
>>> TIMESTEP 0.5
>>> TEMPERATURE 300
>>> &THERMOSTAT
>>> REGION MASSIVE
>>> TYPE GLE
>>> &GLE
>>> NDIM 3
>>> A_SCALE [ps^-1] 1.00
>>> A_LIST 2.000000000000e+0
>>> 1.365763041717e+1 0.000000000000e+0
>>> A_LIST -1.365763041717e+1
>>> 9.418257899376e-1 5.860040064992e+2
>>> A_LIST 0.000000000000e+0
>>> -5.860040064992e+2 0.000000000000e+0
>>> C_LIST 3.071856358605e+2
>>> 1.052252204958e+0 -3.083120039764e+2
>>> C_LIST 1.052252204958e+0
>>> 1.353606645969e+4 0.000000000000e+0
>>> C_LIST -3.083120039764e+2
>>> 0.000000000000e+0 1.352888082383e+4
>>> &END GLE
>>> &END THERMOSTAT
>>> &PRINT
>>> &ENERGY
>>> &EACH
>>> MD 10
>>> &END EACH
>>> &END ENERGY
>>> &END PRINT
>>> &END MD
>>> &FREE_ENERGY
>>> &FREE_ENERGY_INFO
>>> &EACH
>>> MD 1000
>>> &END
>>> &END
>>> &METADYN
>>> &PRINT
>>> &COLVAR
>>> COMMON_ITERATION_LEVELS 3
>>> &EACH
>>> MD 1
>>> &END
>>> &END
>>> &HILLS
>>> COMMON_ITERATION_LEVELS 3
>>> &EACH
>>> MD 1
>>> &END
>>> &END
>>> &END
>>> &END METADYN
>>> &END FREE_ENERGY
>>> &PRINT
>>> &TRAJECTORY
>>> FORMAT XYZ
>>> &EACH
>>> MD 20
>>> &END EACH
>>> &END TRAJECTORY
>>> &RESTART_HISTORY
>>> &EACH
>>> MD 10000
>>> &END EACH
>>> &END RESTART_HISTORY
>>> &RESTART OFF
>>> &END RESTART
>>> &END PRINT
>>> &END MOTION
>>>
>>> I would be grateful if anyone could take a look to my input file and let
>>> me know about the possible way to get the structure converged. I've already
>>> relaxed the metal structure before using it for md simulation.
>>>
>>> Thanks in advance.
>>>
>>> Kevin
>>>
>>
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