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

[Matt W]

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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