[CP2K:8721] Some problems in DFT-MD

Ari Paavo Seitsonen ari.p.s... at gmail.com
Sun Feb 19 09:57:20 UTC 2017


Dear Zhifu Jian,

  I see some problems in your simulation: Why the calculation stops, well
could be a problem on your setup; I do not see a reason CP2K to stop
otherwise. Is there any other output, for example from the queueing system
that could hint the reason for stopping?

  Does the electronic structure converge? If not, I would go for smaller
value of 'ALPHA'. Your basis set is quite small, value for 'EPS_DEFAULT'
quite large (usually 1e-14 or so). Are 200 added states enough, with the
large broadening that you are using? You do not seem to include
spin-polarisation in the calculation, is that intentional? The time
constant in the Nosé-Hoover is very short, probably leading to difficulties
in keeping the average temperature ('CSVR' is better in cases when asking
for very fast equilibration).

    Greetings from Paris,

       apsi

2017-02-19 2:46 GMT+01:00 <jian... at gmail.com>:

> Dear all,
>
> When I do a DFT-MD simulation, there are some problems,
>
> 1. In NVT ensemble, when I do MD, the simulation stop after 40-50 steps.
> When I open the output file, the calculation stops at an electronic step,
>
> Such as:
>
> SCF WAVEFUNCTION OPTIMIZATION
>
>
>
>   Step     Update method      Time    Convergence         Total energy
> Change
>
>   ------------------------------------------------------------
> ------------------
>
>      1 Broy./Diag. 0.40E+00    0.7     0.14977302     -2040.1579823603
> -2.04E+03
>
>      2 Broy./Diag. 0.40E+00    0.8     0.70593320     -2040.2840422664
> -1.26E-01
>
>      3 Broy./Diag. 0.40E+00    0.8     0.65580185     -2037.4293129009
> 2.85E+00
>
>      4 Broy./Diag. 0.40E+00    0.8     0.37555503     -2040.5915369715
> -3.16E+00
>
>      5 Broy./Diag. 0.40E+00    0.8     0.47252064     -2040.4903662017
> 1.01E-01
>
>      6 Broy./Diag. 0.40E+00    0.9     0.39094220     -2040.2208346612
> 2.70E-01
>
>
>
> And then the calculation stop at this step.
>
>
>
> 2. The temperature in the MD simulation (NVT ensemble) cannot be
> controlled. Such as, the wanted temperature is 2413 K, but deceases in the
> MD simulation.
>
>
> <https://lh3.googleusercontent.com/-2xbunehPF1w/WKj4zXCbbkI/AAAAAAAAABQ/Jm21balqo202fyf0FbYH3MeJH-nbSk3egCLcB/s1600/27o2-cp2k-24cpucentos7.PNG>
>
>
> The input file:
>
> &GLOBAL
>
>   PROJECT 27o2
>
>   RUN_TYPE MD
>
>   PRINT_LEVEL LOW
>
> &END GLOBAL
>
>
>
> &MOTION
>
>   &PRINT
>
>     &VELOCITIES
>
>       &EACH
>
>         MD 1
>
>       &END EACH
>
>     &END VELOCITIES
>
>     &STRESS
>
>       &EACH
>
>         MD 1
>
>       &END EACH
>
>     &END STRESS
>
>   &END PRINT
>
>   &MD
>
>     ENSEMBLE NVT
>
>     STEPS 8000
>
>     TIMESTEP 0.5
>
>     TEMPERATURE 2413
>
>     &THERMOSTAT
>
>        REGION GLOBAL
>
>        TYPE NOSE
>
>        &NOSE
>
>          LENGTH 3
>
>          TIMECON 10.0
>
>        &END
>
>     &END
>
>   &END MD
>
> &END MOTION
>
>
>
> &FORCE_EVAL
>
>   METHOD Quickstep
>
>   STRESS_TENSOR ANALYTICAL
>
>   &DFT
>
>     BASIS_SET_FILE_NAME ../../cp2k-4.1/data/BASIS_SET
>
>     POTENTIAL_FILE_NAME ../../cp2k-4.1/data/POTENTIAL
>
>     MULTIPLICITY 1
>
>     &MGRID
>
>       CUTOFF 300
>
>       NGRIDS 4
>
>       REL_CUTOFF 40
>
>     &END MGRID
>
>     &PRINT
>
>       &MO
>
>         EIGENVALUES
>
>         OCCUPATION_NUMBERS
>
>         &EACH
>
>           QS_SCF 0
>
>         &END EACH
>
>       &END MO
>
>     &END PRINT
>
>     &QS
>
>       EPS_DEFAULT 1.0E-10
>
>       EPS_GVG 1.0E-5
>
>       EPS_PGF_ORB 1.0E-5
>
>     &END QS
>
>     &SCF
>
>       #CHOLESKY INVERSE
>
>       MAX_SCF 200
>
>       ADDED_MOS 200
>
>       SCF_GUESS atomic
>
>       EPS_SCF 1.00E-05
>
>       &SMEAR ON
>
>         METHOD FERMI_DIRAC
>
>         ELECTRONIC_TEMPERATURE 2413
>
>       &END SMEAR
>
> #      &DIAGONALIZATION
>
> #        ALGORITHM STANDARD
>
> #      &END DIAGONALIZATION
>
>       &MIXING
>
>         METHOD BROYDEN_MIXING
>
>         ALPHA 0.4
>
>         BETA 0.5
>
>         NBROYDEN 18
>
> #        METHOD PULAY_MIXING
>
> #        ALPHA 0.4
>
> #        BETA 0.5
>
> #        NPULAY 8
>
> #        PULAY_ALPHA 0.0
>
>       &END MIXING
>
>     &END SCF
>
>     &XC
>
>       &XC_FUNCTIONAL PBE
>
>       &END XC_FUNCTIONAL
>
>     &END XC
>
>   &END DFT
>
>   &SUBSYS
>
>     &KIND O
>
>       BASIS_SET DZVP-GTH-PBE
>
>       POTENTIAL GTH-PBE-q6
>
>
>     &END
>
>     &CELL
>
>       ABC 8.30995 8.30995 8.30995
>
>     &END CELL
>
>     &COORD
>
>       SCALED
>
>    O  0.20905     0.20905     0.20905
>
>    O  0.20905     0.20905     0.54238
>
>    O  0.20905     0.20905     0.87571
>
>    O  0.20905     0.54238     0.20905
>
>    O  0.20905     0.54238     0.54238
>
>    O  0.20905     0.54238     0.87571
>
>    O  0.20905     0.87571     0.20905
>
>    O  0.20905     0.87571     0.54238
>
>    O  0.20905     0.87571     0.87571
>
>    O  0.54238     0.20905     0.20905
>
>    O  0.54238     0.20905     0.54238
>
>    O  0.54238     0.20905     0.87571
>
>    O  0.54238     0.54238     0.20905
>
>    O  0.54238     0.54238     0.54238
>
>    O  0.54238     0.54238     0.87571
>
>    O  0.54238     0.87571     0.20905
>
>    O  0.54238     0.87571     0.54238
>
>    O  0.54238     0.87571     0.87571
>
>    O  0.87571     0.20905     0.20905
>
>    O  0.87571     0.20905     0.54238
>
>    O  0.87571     0.20905     0.87571
>
>    O  0.87571     0.54238     0.20905
>
>    O  0.87571     0.54238     0.54238
>
>    O  0.87571     0.54238     0.87571
>
>    O  0.87571     0.87571     0.20905
>
>    O  0.87571     0.87571     0.54238
>
>    O  0.87571     0.87571     0.87571
>
>    O  0.12429     0.12429     0.12429
>
>    O  0.12429     0.12429     0.45762
>
>    O  0.12429     0.12429     0.79095
>
>    O  0.12429     0.45762     0.12429
>
>    O  0.12429     0.45762     0.45762
>
>    O  0.12429     0.45762     0.79095
>
>    O  0.12429     0.79095     0.12429
>
>    O  0.12429     0.79095     0.45762
>
>    O  0.12429     0.79095     0.79095
>
>    O  0.45762     0.12429     0.12429
>
>    O  0.45762     0.12429     0.45762
>
>    O  0.45762     0.12429     0.79095
>
>    O  0.45762     0.45762     0.12429
>
>    O  0.45762     0.45762     0.45762
>
>    O  0.45762     0.45762     0.79095
>
>    O  0.45762     0.79095     0.12429
>
>    O  0.45762     0.79095     0.45762
>
>    O  0.45762     0.79095     0.79095
>
>    O  0.79095     0.12429     0.12429
>
>    O  0.79095     0.12429     0.45762
>
>    O  0.79095     0.12429     0.79095
>
>    O  0.79095     0.45762     0.12429
>
>    O  0.79095     0.45762     0.45762
>
>    O  0.79095     0.45762     0.79095
>
>    O  0.79095     0.79095     0.12429
>
>    O  0.79095     0.79095     0.45762
>
>    O  0.79095     0.79095     0.79095
>
>     &END COORD
>
>   &END SUBSYS
>
> &END FORCE_EVAL
>
>
> Could you give me some advice?
>
> Best regards,
>
> ZJ.
>
>
>
>
>
>
>
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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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