<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Sam, <div class=""> </div><div class="">equilibrating the pressure requires requires quite a lot of time. </div><div class="">Hence, with a barostat timeconstant of 5000.0 fs equilibration </div><div class="">can not be expected within 8 ps simulation time. </div><div class="">I sugest to reduce the barostat time constant it to e.g. 500.0 fs </div><div class="">and the one for the thermostat to 50.0 fs. However, please use </div><div class="">the CSVR thermostat instead of the NOSE in that case … </div><div class=""> </div><div class="">Best regards, </div><div class="">Thomas Kühne <div> <blockquote type="cite" class=""><div class="">Am 30.03.2025 um 16:57 schrieb 劉易 <<a href="mailto:sam052799@gmail.com" class="">sam052799@gmail.com</a>>:</div> <div class=""><div class="">Dear CP2K users,I hope you're doing well! I’m a rookie with CP2K and AIMD simulations, and I’m reaching out for help. I’ve been running simulations using the NPT ensemble and DFT-D3(BJ) with different XC functionals, but after running 20,000 steps, the pressure of my system isn’t settling at the expected value. Instead, the pressure oscillates around thousands of bars, when I’m aiming for 1 atm.I’m having trouble figuring out why this is happening. Could it be that I need to run more steps, or are there parameters in my input file that could be wrong? I’ve double-checked the box size, and I’m sure it matches the experimental value. Any help or suggestions would be greatly appreciated.If anyone has experience with this or any ideas on what might be causing the issue, I’d be extremely grateful for your input. I’m excited to learn from this community, and I’d really appreciate any guidance!Here’s my input file:&GLOBAL PROJECT CHCl3_TPSS_228K_preNPT PRINT_LEVEL MEDIUM RUN_TYPE MD &END GLOBAL &FORCE_EVAL METHOD Quickstep STRESS_TENSOR ANALYTICAL &SUBSYS &CELL A 12.27336856 0.00000000 0.00000000 B 0.00000000 12.27336856 0.00000000 C 0.00000000 0.00000000 12.27336856 PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) &END CELL &COORD C 2.035161 1.311067 9.579046 H 2.840316 0.589006 9.603735 Cl 2.757726 2.920177 9.573880 Cl 1.104995 1.045385 8.113951 Cl 1.047589 1.080468 11.012164 C 5.833532 1.230017 9.655263 H 5.527936 2.267954 9.636646 Cl 7.586092 1.160780 9.690815 Cl 5.143925 0.493291 11.098605 Cl 5.201260 0.458252 8.203999 C 6.880152 7.825625 10.718916 H 6.933390 8.903709 10.790729 Cl 5.373067 7.416480 9.898757 Cl 8.261678 7.269023 9.789464 Cl 6.898438 7.166057 12.345856 C 4.840580 10.883391 9.754439 H 4.294156 10.008303 9.427803 Cl 3.921460 12.313658 9.321911 Cl 5.044002 10.768530 11.500001 Cl 6.405545 10.871368 8.946790 C 1.061046 11.765892 6.028766 H 0.468627 12.325591 6.740126 Cl 2.760521 12.082767 6.379109 Cl 0.694652 10.060873 6.231164 Cl 0.647883 12.319851 4.414850 C 3.837305 7.588740 6.774253 H 3.829306 8.508316 6.205229 Cl 5.513295 7.149807 7.064214 Cl 2.993210 7.881629 8.288895 Cl 3.020278 6.355933 5.822899 C 6.138446 10.485678 5.007193 H 6.271233 11.399278 4.443413 Cl 7.723986 9.855850 5.414267 Cl 5.221694 10.877518 6.459524 Cl 5.248756 9.352085 3.993953 C 3.344372 1.500032 1.820763 H 3.218325 0.876417 2.698271 Cl 3.991071 0.502169 0.529850 Cl 1.769471 2.153187 1.384989 Cl 4.456841 2.800406 2.230965 C 2.129042 2.217016 5.132697 H 2.255145 2.840645 4.255206 Cl 1.482321 3.214874 6.423603 Cl 1.016550 0.916685 4.722423 Cl 3.703905 1.563804 5.568524 C 3.533962 6.918454 1.337911 H 2.935008 7.819109 1.323204 Cl 3.836820 6.498203 3.017414 Cl 2.625318 5.651846 0.526040 Cl 5.037457 7.255418 0.492321 C 1.374533 10.165615 1.284886 H 0.775535 11.066335 1.270178 Cl 1.684490 9.734635 2.962073 Cl 0.474792 8.889539 0.474411 Cl 2.883339 10.490723 0.440742 C 1.446730 5.365382 11.246345 H 1.047899 4.363450 11.162163 Cl 3.093073 5.238520 11.855610 Cl 1.422244 6.096147 9.648385 Cl 0.430135 6.262905 12.363968 C 1.863798 10.145145 11.105203 H 2.331060 11.114366 11.216394 Cl 3.021281 8.920696 11.603267 Cl 0.434011 10.114502 12.129028 Cl 1.426224 9.947727 9.413162 C 10.225609 10.877065 2.966872 H 9.305508 11.283989 2.569535 Cl 9.850735 9.358024 3.766450 Cl 11.330950 10.623911 1.622348 Cl 10.884931 12.042178 4.107668 C 9.074135 6.030818 5.525777 H 8.852277 5.094653 6.020191 Cl 10.800796 6.327054 5.666596 Cl 8.600076 5.881507 3.838982 Cl 8.154171 7.299413 6.323669 &END COORD &TOPOLOGY &CENTER_COORDINATES &END &END TOPOLOGY # &VELOCITY #You can set initial atomic velocities in this section # &END VELOCITY &KIND C ELEMENT C BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND H ELEMENT H BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND Cl ELEMENT Cl BASIS_SET TZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q7 &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS # WFN_RESTART_FILE_NAME md_ave_10-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1.0E-8 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 &END QS &POISSON PERIODIC XYZ PSOLVER PERIODIC &END POISSON &XC &XC_FUNCTIONAL &TPSS &END &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3(BJ) CALCULATE_C9_TERM .TRUE. LONG_RANGE_CORRECTION .TRUE. PARAMETER_FILE_NAME dftd3.dat VERBOSE_OUTPUT REFERENCE_FUNCTIONAL TPSS R_CUTOFF 7.1 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &MGRID CUTOFF 700 REL_CUTOFF 80 NGRIDS 5 &END MGRID &SCF MAX_SCF 1000 EPS_SCF 1.0E-08 SCF_GUESS RESTART &OT MINIMIZER CG PRECONDITIONER FULL_ALL STEPSIZE 0.1 ENERGY_GAP 0.05 SAFE_DIIS T EPS_TAYLOR 0.10000E-16 MAX_TAYLOR 5 &END OT &MIXING METHOD PULAY_MIXING ALPHA 0.4 BETA 1.5 NBUFFER 8 &END MIXING &OUTER_SCF MAX_SCF 1000 EPS_SCF 1.0E-08 &END OUTER_SCF &PRINT &RESTART &EACH QS_SCF 50 &END EACH ADD_LAST NUMERIC &END RESTART &END PRINT &END SCF &END DFT &END FORCE_EVAL &MOTION &MD ENSEMBLE NPT_I STEPS 20000 TIMESTEP 0.4 TEMPERATURE 228 TEMP_TOL 15 &THERMOSTAT TYPE NOSE &NOSE TIMECON 200 &END NOSE &END THERMOSTAT &BAROSTAT PRESSURE 10.0 TIMECON 5000 &END BAROSTAT &END MD &PRINT &TRAJECTORY &EACH MD 1 #Output frequency of coordinates, 0 means never &END EACH FORMAT xyz &END TRAJECTORY &FORCES &EACH MD 1 #Output frequency of forces, 0 means never &END EACH &END FORCES &CELL &EACH MD 1 &END EACH &END CELL # &RESTART # BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never # &EACH # MD 10 #Frequency of updating last restart file, 0 means never # &END EACH # &END RESTART &END PRINT &END MOTION Sam</div><div class=""> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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