<div dir="ltr"><p class="separator" style="text-align: center; clear: both;"><a imageanchor="1" href="https://lh3.googleusercontent.com/-aDOG1a8wmP4/VcjXYKHMLHI/AAAAAAAAAMA/UeDXIFIt5h4/s1600/Screenshot%2Bfrom%2B2015-08-10.png" style="margin-left: 1em; margin-right: 1em;"><img src="https://lh3.googleusercontent.com/-aDOG1a8wmP4/VcjXYKHMLHI/AAAAAAAAAMA/UeDXIFIt5h4/s320/Screenshot%2Bfrom%2B2015-08-10.png" border="0" style="" width="320" height="244"></a></p><p class="separator" style="text-align: center; clear: both;">figure 1</p><p class="separator" style="text-align: center; clear: both;"><br></p><div><br></div><div><br></div><div>Hello,</div><div>The figure 1 is the result of DFTMD of a model system (2H2O - 2Na ) using CP2K 2.6. The trajectory of all atoms is shown here.</div><div>As you can see from the trajectory, the water molecules is moving during the 3 ps time period, but the Na atoms not. It seems that they are fixed. I have tried other systems (2H2O-2Li, 2H2O-2Cl) with similar input , no atoms is fixed there. (see figure 2)</div><div><br></div><div><br></div><p class="separator" style="text-align: center; clear: both;"><a imageanchor="1" href="https://lh3.googleusercontent.com/-T8CLO5k9pQ4/VcjbSO60CYI/AAAAAAAAAMM/BcEbcnVgK0E/s1600/Screenshot%2Bfrom%2B2015-08-10-fig2.png" style="margin-left: 1em; margin-right: 1em;"><img src="https://lh3.googleusercontent.com/-T8CLO5k9pQ4/VcjbSO60CYI/AAAAAAAAAMM/BcEbcnVgK0E/s320/Screenshot%2Bfrom%2B2015-08-10-fig2.png" border="0" style="" width="320" height="253"></a></p><p class="separator" style="text-align: center; clear: both;">figure 2</p><div><br></div><div><br></div><div>Could someone please suggest me where is wrong in the simulation? The input file is as follows. Thanks!</div><div><br></div><div>Best regards,</div><div>jia</div><div><br></div><div><br></div><div>input:</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_MOLOPT</div><div> POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div> &MGRID</div><div> CUTOFF 300</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-12</div><div> WF_INTERPOLATION PS</div><div> EXTRAPOLATION_ORDER 3</div><div> &END QS</div><div> &SCF</div><div># SCF_GUESS ATOMIC</div><div> &OT ON</div><div># MINIMIZER DIIS</div><div> &END OT</div><div> SCF_GUESS RESTART</div><div> EPS_SCF 5.0E-7</div><div> MAX_SCF 300</div><div><br></div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL BLYP</div><div> &END XC_FUNCTIONAL</div><div> &vdW_POTENTIAL</div><div> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</div><div> &PAIR_POTENTIAL</div><div> TYPE DFTD3</div><div> CALCULATE_C9_TERM .TRUE.</div><div> REFERENCE_C9_TERM .TRUE.</div><div> LONG_RANGE_CORRECTION .TRUE.</div><div> PARAMETER_FILE_NAME ./dftd3.dat</div><div> REFERENCE_FUNCTIONAL PBE</div><div> R_CUTOFF 8.</div><div> EPS_CN 0.01</div><div> &END PAIR_POTENTIAL</div><div> &END vdW_POTENTIAL</div><div> &END XC</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 31.00 15.6404 15.6404</div><div> &END CELL</div><div> &COORD</div><div> Na 1.2962887499096894E+01 1.2295273153310035E+01 1.4208821655264259E+01</div><div> Na 1.2291144356361610E+01 4.3563867602355567E-02 7.9483474865053152E+00</div><div> O 2.2241968510425036E+00 4.5518135434738101E+00 6.5536411797903718E+00</div><div> H 2.4867064046620353E+00 4.7403384589029143E+00 7.4756836487242460E+00</div><div> H 1.8258611320965084E+00 3.6350263378980761E+00 6.4892048508476918E+00</div><div> O 3.7704893907956558E+00 9.5503054982719924E+00 1.2806596984910234E+01</div><div> H 4.0764009642940087E+00 1.0180496826699695E+01 1.2115328686085089E+01</div><div> H 2.9239079442135907E+00 9.2048384808321888E+00 1.2405445167394735E+01</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q1</div><div> &END KIND</div><div><div> &KIND O</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q6</div><div> &END KIND</div><div> &KIND I</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q7</div><div> &END KIND</div><div> &KIND Li</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q3</div><div> &END KIND</div><div> &KIND Na</div><div> BASIS_SET DZVP-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-BLYP-q9</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&GLOBAL</div><div> PROJECT 2w_2Na</div><div> RUN_TYPE MD</div><div> PRINT_LEVEL HIGH</div><div>&END GLOBAL</div><div><br></div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE minimization</div><div> OPTIMIZER BFGS</div><div> MAX_ITER 20</div><div> &END GEO_OPT</div><div><br></div><div> &MD</div><div> &THERMOSTAT</div><div> &NOSE</div><div> LENGTH 3</div><div> YOSHIDA 3</div><div> TIMECON 1000.</div><div> MTS 2</div><div> &END NOSE</div><div> &END THERMOSTAT</div><div> ENSEMBLE NVT</div><div> STEPS 1000000</div><div> TIMESTEP 0.5</div><div> TEMPERATURE 330.0</div><div> TEMP_TOL 80</div><div> &END MD</div></div><div><br></div><div><div> &PRINT</div><div> &TRAJECTORY</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END TRAJECTORY</div><div> &VELOCITIES ON</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END VELOCITIES</div><div> &FORCES ON</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END FORCES</div><div><br></div><div> &RESTART_HISTORY</div><div> &EACH</div><div> MD 1000</div><div> &END EACH</div><div> &END RESTART_HISTORY</div><div> &RESTART</div><div> BACKUP_COPIES 1</div><div> &EACH</div><div> MD 1</div><div> &END EACH</div><div> &END RESTART</div><div> &END PRINT</div><div>&END MOTION</div></div><div><br></div></div>