[CP2K-user] Convergence problem- MD calculation for metal surface
Kevin
amin.ja... at gmail.com
Sat May 11 23:41:58 UTC 2019
Dear Matt,
Enclosed please find the necessary files for testing. Thank you in advance.
Kind regards,
Kevin
On Friday, May 10, 2019 at 8:37:55 PM UTC+2, Matt W wrote:
>
> If you send me all files required to run (on here or to my email), I can
> try and have a look.
>
> On Friday, May 10, 2019 at 3:02:59 PM UTC+1, Kevin wrote:
>>
>> 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
>>>>>
>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190511/852493e8/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Test.rar
Type: application/rar
Size: 4628442 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190511/852493e8/attachment.rar>
More information about the CP2K-user
mailing list