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

[Kevin]

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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