[CP2K:8721] Some problems in DFT-MD
jian... at gmail.com
jian... at gmail.com
Mon Feb 20 01:42:57 UTC 2017
Dear Ari Paavo Seitsonen,
*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?*
I have some output files (in the attachment), and no queueing system, I use
a single machine with 24CPU for calculation.
*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).*
The electronic structure converged (I have used the same parameters by
VASP, and there is no problem). I have used the small ALPHA=0.1, changed
basis set with PADE, EPS_DEFAULT=1E-14, but the CP2K simulations stops at
97 steps. So by CTRL-C terminated the calculation.
*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?*
Yes, 200 added states are enough by the occupation number output. Yes, I
don’t open the spin-polarization in the calculation.
*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).*
CSVR replaced the Nose-Hoover method, and the time constant set 1000, but
the calculation still stop at 97 steps and the average temperature is lower
than I set.
By the way, how to choose an appropriate basis set? From the basis_set
file, there are only several basis set. And the basis set can be
constructed by myself?
Best regards,
ZJ.
在 2017年2月19日星期日 UTC+8下午5:57:21，Ari Paavo Seitsonen写道：
>
> 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 <jia... at gmail.com <javascript:>>:
>
>> 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... at iki.fi <javascript:> /
> 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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