[CP2K-user] Convergence problem- MD calculation for metal surface

[Kevin]

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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