<div dir="ltr">If you send me all files required to run (on here or to my email), I can try and have a look.<br><br>On Friday, May 10, 2019 at 3:02:59 PM UTC+1, Kevin wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Matt,<div><br></div><div>I would highly appreciate that if you let me know about any updates.</div><div><br></div><div>Best,</div><div><br></div><div>Kevin<br><br>On Tuesday, April 2, 2019 at 12:49:53 AM UTC+2, Kevin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Matt,<div><br></div><div>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. </div><div>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.<br><br>On Monday, April 1, 2019 at 8:04:28 PM UTC+2, Matt W wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">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?<br><br>On Sunday, March 31, 2019 at 11:27:50 PM UTC+1, Kevin wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p style="text-align:center;clear:both"> </p>Dear all,<div>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. </div><div>I've tried using DFTB and PM6 but in both cases I receive the error below, mentioning: </div><div><b>"Bad condition number R_COND = 0.000E+00 (smaller than the machine working precision" common/mathlib.F:<wbr>709.</b></div><div>As you know, DFTB or PM6 are chosen because of their inexpensiveness! <b><br></b></div><div><br></div><p style="text-align:center;clear:both"><img src="https://groups.google.com/group/cp2k/attach/3fdf481829a25/Capture.PNG?part=0.2&view=1&authuser=0" alt="Capture.PNG" style="margin-left:1em;margin-right:1em" width="400" height="293"><br></p><p style="text-align:left;clear:both"><br></p><p style="text-align:left;clear:both">Here is my input file and I've attached the coordinate file:</p><p style="text-align:left;clear:both"><br></p><p><span style="font-family:"Courier New"">&GLOBAL<br>
PROJECT CH4-Ni<br>
RUN_TYPE MD<br>
PRINT_LEVEL LOW<br>
&END GLOBAL<br>
<br>
&FORCE_EVAL<br>
METHOD Quickstep<br>
&DFT<br>
&QS<br>
METHOD PM6<br>
&SE<br>
RC_INTERACTION [angstrom]
8.0<br>
RC_COULOMB [angstrom] 8.0<br>
RC_RANGE [angstrom] 0.05<br>
&END<br>
&END QS<br>
! &QS<br>
!
METHOD DFTB<br>
!
&DFTB<br>
!
SELF_CONSISTENT T<br>
!
DO_EWALD T<br>
!
DISPERSION T<br>
!
&PARAMETER<br>
!
PARAM_FILE_PATH
/data/scc<br>
!
PARAM_FILE_NAME
scc_parameter<br>
!
UFF_FORCE_FIELD uff_table<br>
!
&END PARAMETER<br>
!
&END DFTB<br>
! &END QS<br>
&SCF<br>
MAX_SCF 30<br>
EPS_SCF
5.0E-6<br>
&OUTER_SCF<br>
<wbr> MAX_SCF
30<br>
<wbr> EPS_SCF
5.0E-6<br>
&END<br>
&DIAGONALIZATION ON<br>
<wbr> ALGORITHM
STANDARD<br>
&END
DIAGONALIZATION<br>
ADDED_MOS
300<br>
&SMEAR ON<br>
<wbr> METHOD
FERMI_DIRAC<br>
<wbr>
ELECTRONIC_TEMPERATURE [K] 350<br>
&END
SMEAR<br>
&MIXING<br>
<wbr> METHOD
BROYDEN_MIXING<br>
<wbr> BETA
1.5<br>
<wbr>
ALPHA 0.1<br>
<wbr>
NBROYDEN 8<br>
&END
MIXING<br>
&PRINT<br>
<wbr>
&RESTART LOW<br>
<wbr>
BACKUP_COPIES 1<br>
<wbr> &END
RESTART<br>
&END
PRINT<br>
SCF_GUESS
ATOMIC<br>
&END SCF <br>
&POISSON<br>
POISSON_SOLVER
MT<br>
PERIODIC XY<br>
&EWALD<br>
EWALD_TYPE SPME<br>
GMAX 25<br>
O_SPLINE 5<br>
&END EWALD<br>
&END POISSON<br>
&END DFT<br>
<br>
&SUBSYS<br>
&CELL<br>
ABC 12.4597
12.9485 23.1387<br>
PERIODIC XY<br>
&END CELL<br>
&COORD<br>
@INCLUDE 'ch4-ni.coord'<br>
&END COORD<br>
&TOPOLOGY<br>
&CENTER_COORDINATES<br>
&END
CENTER_COORDINATES<br>
&END TOPOLOGY<br>
&END SUBSYS<br>
&END FORCE_EVAL<br>
<br>
&MOTION<br>
&MD<br>
ENSEMBLE NVT<br>
STEPS 10000<br>
TIMESTEP 0.5<br>
TEMPERATURE 300<br>
&THERMOSTAT<br>
REGION
MASSIVE<br>
TYPE GLE<br>
&GLE<br>
<wbr> NDIM
3<br>
<wbr> A_SCALE
[ps^-1] 1.00<br>
<wbr>
A_LIST 2.000000000000e+0 1.365763041717e+1 0.000000000000e+0<br>
<wbr>
A_LIST -1.365763041717e+1 9.418257899376e-1 5.860040064992e+2<br>
<wbr>
A_LIST 0.000000000000e+0 -5.860040064992e+2 0.000000000000e+0<br>
C_LIST 3.071856358605e+2 1.052252204958e+0 -3.083120039764e+2<br>
<wbr>
C_LIST 1.052252204958e+0 1.353606645969e+4 0.000000000000e+0<br>
<wbr>
C_LIST -3.083120039764e+2 0.000000000000e+0 1.352888082383e+4<br>
&END
GLE<br>
&END THERMOSTAT<br>
&PRINT<br>
&ENERGY<br>
<wbr>
&EACH<br>
<wbr>
MD 10<br>
&END EACH<br>
&END
ENERGY<br>
&END PRINT<br>
&END MD<br>
&FREE_ENERGY<br>
&FREE_ENERGY_INFO<br>
&EACH<br>
<wbr> MD
1000<br>
&END<br>
&END<br>
&METADYN<br>
&PRINT<br>
<wbr>
&COLVAR<br>
<wbr>
COMMON_ITERATION_LEVELS 3<br>
<wbr>
&EACH<br>
MD 1<br>
<wbr>
&END<br>
<wbr>
&END<br>
<wbr>
&HILLS<br>
<wbr>
COMMON_ITERATION_LEVELS 3<br>
<wbr>
&EACH<br>
<wbr>
MD 1<br>
<wbr>
&END<br>
<wbr>
&END<br>
&END<br>
&END METADYN<br>
&END FREE_ENERGY<br>
&PRINT<br>
&TRAJECTORY<br>
FORMAT XYZ<br>
&EACH<br>
<wbr> MD
20<br>
&END
EACH<br>
&END TRAJECTORY<br>
&RESTART_HISTORY<br>
&EACH<br>
MD 10000<br>
&END
EACH<br>
&END
RESTART_HISTORY<br>
&RESTART OFF<br>
&END RESTART<br>
&END PRINT<br>
&END MOTION<br></span><br>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. <span style="font-family:"Courier New""><br>
</span></p><div>Thanks in advance.</div><div><br></div><div>Kevin</div></div></blockquote></div></blockquote></div></div></blockquote></div></div></blockquote></div>