[CP2K:4010] Energy conservation NVT/NVE simulation
Matt W
MattWa... at gmail.com
Tue Sep 11 08:39:07 UTC 2012
Hi,
as a test, try running with PBE instead. BLYP can be numerically difficult.
Matt
On Tuesday, September 11, 2012 8:58:15 AM UTC+1, albe... at virgilio.it wrote:
>
> 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
>> Winterthurerstrasse 190
>> CH-8057 Zurich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----
>> To: cp... at googlegroups.com
>> From: "albe... at virgilio.it"
>> Sent by: cp... at googlegroups.com
>> 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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>
>
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