[CP2K-user] The target temperature cannot be maintained during AIMD simulation process
Tingting Zhu
fengf... at qq.com
Fri Jul 23 07:30:06 UTC 2021
Dear Marcella Iannuzzi
Since I am a beginner, although I have read a lot of documents about CP2K,
I still lack experience in setting some parameters. In the input file,
could you give me some suggestions about the settings of CUTOFF, SCF,
EPS_SCF? There are 366 atoms in my system, containing Mg, Al, O, and H.
In addition, the input file, out file and corresponding trajectory file
that I calculated before are put in the compressed package below.
The CP2K version I use is 7.1
Thank you very much!
在2021年7月23日星期五 UTC+8 下午2:49:54<Marcella Iannuzzi> 写道：
> Dear Tingting Zhu
>
> One possible explanation is that the error in the forces and in the
> integration of the equations of motion is too big.
> Some parameters in the input would indicate that, as too large TIMESTEP
> and EPS_SCF and too low CUTOFF.
> This could be verified from the conservation of the total energy.
> Without more information it is difficult to guess.
>
> Regards
> Marcella
>
> On Friday, July 23, 2021 at 8:34:17 AM UTC+2 fe... at qq.com wrote:
>
>> 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
>> <(630)%20918-7500>
>> Al 2.8888577800 <(888)%20857-7800> 8.3393167100
>> <(339)%20316-7100> 1.6309187500 <(630)%20918-7500>
>> Al 5.7775422200 3.3357667100 1.6309187500
>> <(630)%20918-7500>
>> Al 8.6664000000 8.3393167100 <(339)%20316-7100>
>> 1.6309187500 <(630)%20918-7500>
>> Al 11.5552577800 3.3357667100 1.6309187500
>> <(630)%20918-7500>
>> ............
>> &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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