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

[Amin]

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.

Amin
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