Hello, thanks for this forum.<div>Recently, I was doing AIMD of Carbon system of high temperature using SGCP method. </div><div>But I was not sure it is right using the parameters below, because there were few reference materials.</div><div>I just write this script referring to the paper "<span style="font-weight: bold;">Effificient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics</span>".</div><div><br /></div><div>My SGCP script was write as below:</div><div><br /></div><div>&GLOBAL<br /> PROJECT aimd<br /> RUN_TYPE MD <br /> IOLEVEL LOW <br />&END GLOBAL<br />&FORCE_EVAL<br /> METHOD Quickstep<br /> &DFT <br /> BASIS_SET_FILE_NAME BASIS_MOLOPT <br /> POTENTIAL_FILE_NAME GTH_POTENTIALS<br /> CHARGE 0<br /> LSD TRUE <br /> #MULTIPLICITY 424 <br /> #RELAX_MULTIPLICITY 1E-5<br /> #WFN_RESTART_FILE_NAME RESTART.wfn<br /> &QS<br /> EPS_DEFAULT 1.0E-10<br /> METHOD GPW <br /> EXTRAPOLATION ASPC <br /> EXTRAPOLATION_ORDER 4<br /> &END QS <br /> &MGRID<br /> NGRIDS 5<br /> CUTOFF 400 <br /> REL_CUTOFF 60<br /> &END MGRID<br /> &XC<br /> &XC_FUNCTIONAL PBE<br /> &END XC_FUNCTIONAL<br /> &END XC <br /> &SCF<br /> SCF_GUESS ATOMIC <br /> EPS_SCF 1.0E-6 <br /> MAX_SCF 200<br /> MAX_SCF_HIST 5 <br /> ADDED_MOS 30<br /> CHOLESKY INVERSE <br /> #&OT ON<br /> # MINIMIZER DIIS <br /> # LINESEARCH 2PNT <br /> # PRECONDITIONER FULL_ALL <br /> # #ENERGY_GAP 0.001 <br /> # #STEPSIZE 2.0E-02 <br /> #&END OT<br /> &SMEAR ON<br /> METHOD FERMI_DIRAC<br /> ELECTRONIC_TEMPERATURE [K] 300<br /> &END SMEAR<br /> &DIAGONALIZATION<br /> ALGORITHM STANDARD<br /> &END DIAGONALIZATION<br /> &MIXING<br /> METHOD BROYDEN_MIXING<br /> ALPHA 0.4<br /> BETA 0.5<br /> NBROYDEN 8<br /> &END MIXING<br /> # &OUTER_SCF<br /> # EPS_SCF 1.0E-6<br /> # MAX_SCF 5<br /> # &END OUTER_SCF<br /> &PRINT<br /> &RESTART OFF <br /> &EACH<br /> MD 500<br /> &END EACH<br /> FILENAME=RESTART.wfn<br /> &END RESTART<br /> &END PRINT<br /> &END SCF<br /> &END DFT <br /> &SUBSYS<br /> &KIND C <br /> ELEMENT C<br /> BASIS_SET DZVP-MOLOPT-SR-GTH-q4<br /> POTENTIAL GTH-PBE-q4<br /> MAGNETIZATION 0<br /> &END KIND<br /> &CELL<br /> ABC 13 13 13 <br /> PERIODIC XYZ <br /> &END CELL<br /> &TOPOLOGY<br /> COORD_FILE_FORMAT XYZ<br /> COORD_FILE_NAME structure<br /> &END TOPOLOGY<br /> &END SUBSYS<br />&END FORCE_EVAL<br /><br />&MOTION<br /> &MD<br /> ENSEMBLE LANGEVIN <br /> TEMPERATURE 5000<br /> TIMESTEP 1<br /> STEPS 2000<br /> &LANGEVIN<br /> GAMMA 0.003 <br /> NOISY_GAMMA 1E-4 <br /> &END LANGEVIN<br /> &END MD<br /> &PRINT<br /> &TRAJECTORY <br /> &EACH<br /> MD 1<br /> &END EACH<br /> &END TRAJECTORY<br /> &VELOCITIES OFF <br /> &END VELOCITIES<br /> &FORCES ON<br /> &END FORCES<br /> &RESTART_HISTORY<br /> &EACH<br /> MD 500<br /> &END EACH<br /> &END RESTART_HISTORY<br /> &RESTART <br /> BACKUP_COPIES 3 <br /> &EACH<br /> MD 1<br /> &END EACH<br /> &END RESTART<br /> &END PRINT<br />&END MOTION<br /></div><div><br /></div><div>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.</div><div>Is there someone can give me some suggestions ? Thank you.</div><div><img alt="figure.png" width="338px" height="251.333px" src="cid:a9ea452d-e31d-4a87-9d8a-c16466f6427b" /><br /></div><div><br /></div><div>Best regards,</div><div>Yue Qiang</div>
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