[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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