[CP2K:4010] Energy conservation NVT/NVE simulation
alber... at virgilio.it
alber... at virgilio.it
Tue Sep 11 07:58:15 UTC 2012
Dear Juerg,
thank you very much.
I changed the functional to BLYP and I used ASPC interpolator.
I carried out different tests where I tried different values of the
EXTRAPOLATION_ORDER (up to 6), I increased the EPS_SCF and used defaults
for most of the other parameters.
Unfortunately, I still observe either drifts or jumps in the total energy.
I think that there is still a problem in the input, reported below.
Many thanks for your help.
Alberto
************
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
&OT T
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS MEDIUM
&END
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 9.8528 9.8528 9.8528
&END CELL
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
&COORD
O 2.280398 9.146539 5.088696
O 1.251703 2.406261 7.769908
O 1.596302 6.920128 0.656695
O 2.957518 3.771868 1.877387
O 0.228972 5.884026 6.532308
O 9.023431 6.119654 0.092451
O 7.256289 8.493641 5.772041
O 5.090422 9.467016 0.743177
O 6.330888 7.363471 3.747750
O 7.763819 8.349367 9.279457
O 8.280798 3.837153 5.799282
O 8.878250 2.025797 1.664102
O 9.160372 0.285100 6.871004
O 4.962043 4.134437 0.173376
O 2.802896 8.690383 2.435952
O 9.123223 3.549232 8.876721
O 1.453702 1.402538 2.358278
O 6.536550 1.146790 7.609732
O 2.766709 0.881503 9.544263
O 0.856426 2.075964 5.010625
O 6.386036 1.918950 0.242690
O 2.733023 4.452756 5.850203
O 4.600039 9.254314 6.575944
O 3.665373 6.210561 3.158420
O 3.371648 6.925594 7.476036
O 5.287920 3.270653 6.155080
O 5.225237 6.959594 9.582991
O 0.846293 5.595877 3.820630
O 9.785620 8.164617 3.657879
O 8.509982 4.430362 2.679946
O 1.337625 8.580920 8.272484
O 8.054437 9.221335 1.991376
H 1.762019 9.820429 5.528454
H 3.095987 9.107088 5.588186
H 0.554129 2.982634 8.082024
H 1.771257 2.954779 7.182181
H 2.112148 6.126321 0.798136
H 1.776389 7.463264 1.424030
H 3.754249 3.824017 1.349436
H 3.010580 4.524142 2.466878
H 0.939475 5.243834 6.571945
H 0.515723 6.520548 5.877445
H 9.852960 6.490366 0.393593
H 8.556008 6.860063 -0.294256
H 7.886607 7.941321 6.234506
H 7.793855 9.141028 5.315813
H 4.467366 9.971162 0.219851
H 5.758685 10.102795 0.998994
H 6.652693 7.917443 3.036562
H 6.711966 7.743594 4.539279
H 7.751955 8.745180 10.150905
H 7.829208 9.092212 8.679343
H 8.312540 3.218330 6.528858
H 8.508855 4.680699 6.189990
H 9.742249 1.704975 1.922581
H 8.799060 2.876412 2.095861
H 9.505360 1.161677 6.701213
H 9.920117 -0.219794 7.161006
H 4.749903 4.186003 -0.758595
H 5.248010 5.018415 0.403676
H 3.576065 9.078451 2.026264
H 2.720238 9.146974 3.273164
H 9.085561 4.493058 9.031660
H 9.215391 3.166305 9.749133
H 1.999705 2.060411 1.927796
H 1.824184 0.564565 2.081195
H 7.430334 0.849764 7.438978
H 6.576029 1.537017 8.482885
H 2.415851 1.576460 8.987338
H 2.276957 0.099537 9.289499
H 1.160987 1.818023 4.140602
H 0.350256 2.874437 4.860741
H 5.768804 2.638450 0.375264
H 7.221823 2.257514 0.563730
H 3.260797 5.243390 5.962382
H 3.347848 3.732214 5.988196
H 5.328688 9.073059 5.982269
H 5.007063 9.672150 7.334875
H 4.566850 6.413356 3.408312
H 3.273115 7.061666 2.963521
H 3.878372 7.435003 6.843607
H 3.884673 6.966316 8.283117
H 5.918240 3.116802 5.451335
H 5.355924 2.495093 6.711958
H 5.071858 7.687254 10.185667
H 6.106394 7.112302 9.241707
H 1.637363 5.184910 4.169264
H 0.427645 4.908936 3.301903
H 9.971698 7.227076 3.709104
H 10.647901 8.579244 3.629806
H 8.046808 5.126383 2.213838
H 7.995317 4.290074 3.474723
H 1.872601 7.864672 7.930401
H 0.837635 8.186808 8.987268
H 8.314696 10.115534 2.212519
H 8.687134 8.667252 2.448452
&END COORD
&KIND H
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-32
RUN_TYPE MD
PRINT_LEVEL MEDIUM
&TIMINGS
THRESHOLD 0.000001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 30000
TIMESTEP 0.5
TEMPERATURE 300.0
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 100.0
&END CSVR
&END THERMOSTAT
&END MD
&PRINT
&VELOCITIES LOW
&END
&END PRINT
&END MOTION
**************
Il giorno mercoledì 5 settembre 2012 09:56:16 UTC+2, jgh ha scritto:
>
> Hi
>
> the main problem is
>
> &QS
> EPS_DEFAULT 1.0E-12
> WF_INTERPOLATION PS
> EXTRAPOLATION_ORDER 3
> &END QS
>
> change to WF_INTERPOLATION ASPC (the default) and maybe
> increase the EXTRAPOLATION_ORDER slightly.
> See
> J. Hutter, Car-Parrinello molecular dynamics
> Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4) ,
> pp. 604-612
> for an explanation.
>
> You should also change to a more reasonable DFT functional.
> LDA (PADE) will lead to an extremly overstructured system.
> See
> J. Schmidt et al.,
> Isobaric-isothermal molecular dynamics simulations utilizing density
> functional theory: An assessment of the structure and density of water at
> near-ambient conditions
> Journal of Physical Chemistry B Volume 113, Issue 35, 3 September 2009,
> Pages 11959-11964
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: hut... at pci.uzh.ch<javascript:>
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <javascript:> wrote: -----
> To: cp... at googlegroups.com <javascript:>
> From: "albe... at virgilio.it <javascript:>"
> Sent by: cp... at googlegroups.com <javascript:>
> Date: 09/05/2012 09:44AM
> Subject: [CP2K:4010] Energy conservation NVT/NVE simulation
>
> Dear all,
>
> I'm carrying out some tests to reproduce the VDOS of water and I used as
> starting points the input files 'H2O-32.inp' and 'H2O-64.inp' in
> tests/QS/benchmark directory.
>
> In both cases I ran a NVT simulation at 300K for 15 ps followed by an NVE
> simulation on the equilibrated system.
>
> I'm puzzled about the results in the energies: in both NVT and NVE the
> plot of
> "Cons Qty" show a constant and linear drift while temperature, kinetic and
> potential energy are equilibrated and stable.
>
> Since "Cons Qty" should be conserved and this is not the case I think that
> there are some problems in the setup of the simulation.
> I did not modify the parameters of the benchmark inputs but I just added
> the
> thermostat section in NVT and I modified only the printing option.
>
> Thank you very much for your help and suggestions,
>
> Alberto
>
>
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