[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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