[CP2K-user] [CP2K:21310] Pressure Controlling Issue during NPT

劉易 sam052799 at gmail.com
Sun Mar 30 14:57:44 UTC 2025



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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