[CP2K-user] [CP2K:21311] Pressure Controlling Issue during NPT
Thomas Kühne
tkuehne at gmail.com
Sun Mar 30 18:36:44 UTC 2025
Dear Sam,
equilibrating the pressure requires requires quite a lot of time.
Hence, with a barostat timeconstant of 5000.0 fs equilibration
can not be expected within 8 ps simulation time.
I sugest to reduce the barostat time constant it to e.g. 500.0 fs
and the one for the thermostat to 50.0 fs. However, please use
the CSVR thermostat instead of the NOSE in that case …
Best regards,
Thomas Kühne
> Am 30.03.2025 um 16:57 schrieb 劉易 <sam052799 at gmail.com>:
>
> 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
>
>
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