[CP2K-user] [CP2K:18480] How to do AIMD using SGCP method?

[Moon Yue]

Hello, thanks for this forum.
Recently, I was doing AIMD of Carbon system of high temperature using SGCP 
method. 
But I was not sure it is right using the parameters below, because there 
were few reference materials.
I just write this script referring to the paper "Effificient and Accurate 
Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics".

My SGCP script was write as below:

&GLOBAL
    PROJECT  aimd
    RUN_TYPE MD             
    IOLEVEL  LOW   
&END GLOBAL
&FORCE_EVAL
    METHOD Quickstep
    &DFT   
        BASIS_SET_FILE_NAME  BASIS_MOLOPT  
        POTENTIAL_FILE_NAME  GTH_POTENTIALS
        CHARGE 0
        LSD TRUE  
        #MULTIPLICITY  424    
        #RELAX_MULTIPLICITY 1E-5
        #WFN_RESTART_FILE_NAME  RESTART.wfn
        &QS
            EPS_DEFAULT 1.0E-10
            METHOD GPW   
            EXTRAPOLATION ASPC  
            EXTRAPOLATION_ORDER 4
        &END QS  
        &MGRID
            NGRIDS 5
            CUTOFF 400   
            REL_CUTOFF 60
        &END MGRID
        &XC
            &XC_FUNCTIONAL PBE
            &END XC_FUNCTIONAL
        &END XC    
        &SCF
            SCF_GUESS  ATOMIC   
            EPS_SCF 1.0E-6   
            MAX_SCF 200
            MAX_SCF_HIST 5  
            ADDED_MOS 30
            CHOLESKY INVERSE  
            #&OT ON
            #    MINIMIZER  DIIS  
            #    LINESEARCH 2PNT 
            #    PRECONDITIONER FULL_ALL  
            #    #ENERGY_GAP 0.001  
            #    #STEPSIZE 2.0E-02  
            #&END OT
            &SMEAR ON
              METHOD FERMI_DIRAC
              ELECTRONIC_TEMPERATURE [K] 300
            &END SMEAR
            &DIAGONALIZATION
              ALGORITHM STANDARD
            &END DIAGONALIZATION
            &MIXING
              METHOD BROYDEN_MIXING
              ALPHA 0.4
              BETA 0.5
              NBROYDEN 8
            &END MIXING
           # &OUTER_SCF
           #   EPS_SCF 1.0E-6
           #   MAX_SCF 5
           # &END OUTER_SCF
            &PRINT
                &RESTART OFF  
                 &EACH
                  MD  500
                 &END EACH
                 FILENAME=RESTART.wfn
                &END RESTART
            &END PRINT
        &END SCF
    &END DFT   
    &SUBSYS
        &KIND C                       
            ELEMENT   C
            BASIS_SET DZVP-MOLOPT-SR-GTH-q4
            POTENTIAL GTH-PBE-q4
            MAGNETIZATION 0
        &END KIND
        &CELL
            ABC 13 13 13    
             PERIODIC XYZ  
        &END CELL
        &TOPOLOGY
            COORD_FILE_FORMAT   XYZ
            COORD_FILE_NAME     structure
        &END TOPOLOGY
    &END SUBSYS
&END FORCE_EVAL

&MOTION
    &MD
        ENSEMBLE    LANGEVIN  
        TEMPERATURE 5000
        TIMESTEP    1
        STEPS       2000
        &LANGEVIN
          GAMMA 0.003 
          NOISY_GAMMA 1E-4 
        &END LANGEVIN
    &END MD
    &PRINT
        &TRAJECTORY 
            &EACH
                MD 1
            &END EACH
        &END TRAJECTORY
        &VELOCITIES OFF  
        &END VELOCITIES
        &FORCES ON
        &END FORCES
        &RESTART_HISTORY
            &EACH
                MD 500
            &END EACH
        &END RESTART_HISTORY
        &RESTART                 
            BACKUP_COPIES 3    
            &EACH
                MD 1
            &END EACH
        &END RESTART
    &END PRINT
&END MOTION

I have also dong BOMD with fully self-consistent calculation using Langevin 
dynamics, i.e disable the parameter MAX_SCF_HIST. But the curve of 
potential energy can't coincide after several timesteps.
Is there someone can give me some suggestions ? Thank you.
[image: figure.png]

Best regards,
Yue Qiang

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