[CP2K-user] The target temperature cannot be maintained during AIMD simulation process

[Tingting Zhu]

Dear all,

I am new to cp2k, I want to use CP2K's kinetics module to simulate the 
adsorption of water on the surface of MgAl2O4 (111) at 973K. However, with 
the increase of simulation time, the temperature keeps increasing, and 
there is no trend to stablize at the target temperature. My input file is 
as follows:

I also tried to modify the TIMECON parameter to 200fs or 400fs, but this 
problem always exists. Any idea whats going wrong here?  

I need your help,  Please do correct me if any information provided seems 
wrong


[image: 200-400 fs.png]
[image: 200 fs.png]


&GLOBAL
  PROJECT MgAl2O4-14W-MD
  PRINT_LEVEL LOW
  RUN_TYPE MD
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &CELL
      A    17.33280000     0.00000000     0.00000000
      B     0.00000000    20.01420000     0.00000000
      C     0.00000000     0.00000000    28.56250000
      PERIODIC XYZ #Direction of applied PBC (geometry aspect)
    &END CELL
    &COORD
 Al         0.0000000000        3.3357667100        1.6309187500
 Al         2.8888577800        8.3393167100        1.6309187500
 Al         5.7775422200        3.3357667100        1.6309187500
 Al         8.6664000000        8.3393167100        1.6309187500
 Al        11.5552577800        3.3357667100        1.6309187500
............
    &END COORD
#   &VELOCITY #You can set initial atomic velocities in this section
#   &END VELOCITY
    &KIND Al   
      ELEMENT Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND Mg   
      ELEMENT Mg
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND O    
      ELEMENT O 
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
    &KIND H    
      ELEMENT H 
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME  /home/room/data/cp2k-7.1.0/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME  /home/room/data/cp2k-7.1.0/data/POTENTIAL
#   WFN_RESTART_FILE_NAME MgAl2O4-14W-MD-RESTART.wfn
    CHARGE    0 #Net charge
    MULTIPLICITY    1 #Spin multiplicity
    &QS
      EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such 
that the energy will be correct up to this value
      EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. 
ASPC is default, PS also be used
      EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is 
default
    &END QS
    &POISSON
      PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
      PSOLVER PERIODIC #The way to solve Poisson equation
    &END POISSON
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          PARAMETER_FILE_NAME dftd3.dat
          TYPE DFTD3
          REFERENCE_FUNCTIONAL PBE
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
    &MGRID
      CUTOFF 300
      REL_CUTOFF 40
    &END MGRID
    &SCF
      MAX_SCF 500 #Maximum number of steps of inner SCF
      EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner SCF
#     SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file 
as initial guess
      &OT
        PRECONDITIONER FULL_KINETIC #FULL_SINGLE_INVERSE is also worth to 
try. FULL_ALL is better but quite expensive for large system
        MINIMIZER DIIS #CG is worth to consider in difficult cases
        LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 
3PNT is better but more costly. GOLD is best but very expensive
      &END OT
       &OUTER_SCF
         MAX_SCF 500 #Maximum number of steps of outer SCF
         EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
       &END OUTER_SCF
      &PRINT
        &RESTART #Use "&RESTART OFF" can prevent generating wfn file
          BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
        &END RESTART
      &END PRINT
    &END SCF
  &END DFT
&END FORCE_EVAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 5000
    TIMESTEP 1.0 #fs. Decrease it properly for high temperature simulation
    TEMPERATURE 973 #Initial and maintained temperature (K)
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON 200 #Time constant in fs. Smaller/larger results in 
stronger/weaker temperature coupling
      &END CSVR                              
      &DEFINE_REGION                         
        LIST      193..366                   
      &END DEFINE_REGION                     
    &END THERMOSTAT                          
  &END MD                                  
  &CONSTRAINT
    &FIXED_ATOMS #Set atoms to be fixed
      COMPONENTS_TO_FIX XYZ #May also be e.g. Z, XY ...
      LIST        1..192                                                    
                         
    &END FIXED_ATOMS
  &END CONSTRAINT
  &PRINT
    &TRAJECTORY
      &EACH
        MD     1 #Output frequency of geometry
      &END EACH
      FORMAT xyz
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD     1 #Output frequency of velocity
      &END EACH
    &END VELOCITIES
    &RESTART
      BACKUP_COPIES 0 #Maximum number of backing up restart file
      &EACH
        MD 10 #Frequency of updating last restart file
      &END EACH
    &END RESTART
  &END PRINT
&END MOTION   

Thanks in advance!

Sincerely
Tingting Zhu


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