<div>Hi,<br></div><div><br></div><div>as a test, try running with PBE instead. BLYP can be numerically difficult.</div><div><br></div><div>Matt</div><br>On Tuesday, September 11, 2012 8:58:15 AM UTC+1, albe...@virgilio.it wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div>Dear Juerg,</div><div><br></div><div>thank you very much.</div><div><br></div><div>I changed the functional to BLYP and I used ASPC interpolator.</div><div>I carried out different tests where I tried different values of the</div><div>EXTRAPOLATION_ORDER (up to 6), I increased the EPS_SCF and used defaults</div><div>for most of the other parameters.</div><div>Unfortunately, I still observe either drifts or jumps in the total energy.</div><div><br></div><div>I think that there is still a problem in the input, reported below.</div><div><br></div><div>Many thanks for your help.</div><div><br></div><div>Alberto </div><div><br></div><div>************</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> &MGRID</div><div> CUTOFF 300</div><div> REL_CUTOFF 40</div><div> &END MGRID</div><div> &QS</div><div> EPS_DEFAULT 1.0E-12</div><div> WF_INTERPOLATION ASPC</div><div> EXTRAPOLATION_ORDER 3</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-6</div><div> &OT T</div><div> &END OT</div><div> &PRINT</div><div> &RESTART OFF</div><div> &END</div><div> &END</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL BLYP</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &PRINT</div><div> &MOMENTS MEDIUM</div><div> &END</div><div> &END PRINT</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 9.8528 9.8528 9.8528</div><div> &END CELL</div><div> # 32 H2O (TIP5P,1bar,300K) a = 9.8528</div><div> &COORD</div><div> O 2.280398 9.146539 5.088696</div><div> O 1.251703 2.406261 7.769908</div><div> O 1.596302 6.920128 0.656695</div><div> O 2.957518 3.771868 1.877387</div><div> O 0.228972 5.884026 6.532308</div><div> O 9.023431 6.119654 0.092451</div><div> O 7.256289 8.493641 5.772041</div><div> O 5.090422 9.467016 0.743177</div><div> O 6.330888 7.363471 3.747750</div><div> O 7.763819 8.349367 9.279457</div><div> O 8.280798 3.837153 5.799282</div><div> O 8.878250 2.025797 1.664102</div><div> O 9.160372 0.285100 6.871004</div><div> O 4.962043 4.134437 0.173376</div><div> O 2.802896 8.690383 2.435952</div><div> O 9.123223 3.549232 8.876721</div><div> O 1.453702 1.402538 2.358278</div><div> O 6.536550 1.146790 7.609732</div><div> O 2.766709 0.881503 9.544263</div><div> O 0.856426 2.075964 5.010625</div><div> O 6.386036 1.918950 0.242690</div><div> O 2.733023 4.452756 5.850203</div><div> O 4.600039 9.254314 6.575944</div><div> O 3.665373 6.210561 3.158420</div><div> O 3.371648 6.925594 7.476036</div><div> O 5.287920 3.270653 6.155080</div><div> O 5.225237 6.959594 9.582991</div><div> O 0.846293 5.595877 3.820630</div><div> O 9.785620 8.164617 3.657879</div><div> O 8.509982 4.430362 2.679946</div><div> O 1.337625 8.580920 8.272484</div><div> O 8.054437 9.221335 1.991376</div><div> H 1.762019 9.820429 5.528454</div><div> H 3.095987 9.107088 5.588186</div><div> H 0.554129 2.982634 8.082024</div><div> H 1.771257 2.954779 7.182181</div><div> H 2.112148 6.126321 0.798136</div><div> H 1.776389 7.463264 1.424030</div><div> H 3.754249 3.824017 1.349436</div><div> H 3.010580 4.524142 2.466878</div><div> H 0.939475 5.243834 6.571945</div><div> H 0.515723 6.520548 5.877445</div><div> H 9.852960 6.490366 0.393593</div><div> H 8.556008 6.860063 -0.294256</div><div> H 7.886607 7.941321 6.234506</div><div> H 7.793855 9.141028 5.315813</div><div> H 4.467366 9.971162 0.219851</div><div> H 5.758685 10.102795 0.998994</div><div> H 6.652693 7.917443 3.036562</div><div> H 6.711966 7.743594 4.539279</div><div> H 7.751955 8.745180 10.150905</div><div> H 7.829208 9.092212 8.679343</div><div> H 8.312540 3.218330 6.528858</div><div> H 8.508855 4.680699 6.189990</div><div> H 9.742249 1.704975 1.922581</div><div> H 8.799060 2.876412 2.095861</div><div> H 9.505360 1.161677 6.701213</div><div> H 9.920117 -0.219794 7.161006</div><div> H 4.749903 4.186003 -0.758595</div><div> H 5.248010 5.018415 0.403676</div><div> H 3.576065 9.078451 2.026264</div><div> H 2.720238 9.146974 3.273164</div><div> H 9.085561 4.493058 9.031660</div><div> H 9.215391 3.166305 9.749133</div><div> H 1.999705 2.060411 1.927796</div><div> H 1.824184 0.564565 2.081195</div><div> H 7.430334 0.849764 7.438978</div><div> H 6.576029 1.537017 8.482885</div><div> H 2.415851 1.576460 8.987338</div><div> H 2.276957 0.099537 9.289499</div><div> H 1.160987 1.818023 4.140602</div><div> H 0.350256 2.874437 4.860741</div><div> H 5.768804 2.638450 0.375264</div><div> H 7.221823 2.257514 0.563730</div><div> H 3.260797 5.243390 5.962382</div><div> H 3.347848 3.732214 5.988196</div><div> H 5.328688 9.073059 5.982269</div><div> H 5.007063 9.672150 7.334875</div><div> H 4.566850 6.413356 3.408312</div><div> H 3.273115 7.061666 2.963521</div><div> H 3.878372 7.435003 6.843607</div><div> H 3.884673 6.966316 8.283117</div><div> H 5.918240 3.116802 5.451335</div><div> H 5.355924 2.495093 6.711958</div><div> H 5.071858 7.687254 10.185667</div><div> H 6.106394 7.112302 9.241707</div><div> H 1.637363 5.184910 4.169264</div><div> H 0.427645 4.908936 3.301903</div><div> H 9.971698 7.227076 3.709104</div><div> H 10.647901 8.579244 3.629806</div><div> H 8.046808 5.126383 2.213838</div><div> H 7.995317 4.290074 3.474723</div><div> H 1.872601 7.864672 7.930401</div><div> H 0.837635 8.186808 8.987268</div><div> H 8.314696 10.115534 2.212519</div><div> H 8.687134 8.667252 2.448452</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-BLYP-q1</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET TZV2P-GTH</div><div> POTENTIAL GTH-BLYP-q6</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT H2O-32</div><div> RUN_TYPE MD</div><div> PRINT_LEVEL MEDIUM</div><div> &TIMINGS</div><div> THRESHOLD 0.000001</div><div> &END</div><div>&END GLOBAL</div><div>&MOTION</div><div> &MD</div><div> ENSEMBLE NVT</div><div> STEPS 30000</div><div> TIMESTEP 0.5</div><div> TEMPERATURE 300.0</div><div> &THERMOSTAT</div><div> TYPE CSVR</div><div> &CSVR</div><div> TIMECON 100.0</div><div> &END CSVR</div><div> &END THERMOSTAT</div><div> &END MD</div><div> &PRINT</div><div> &VELOCITIES LOW</div><div> &END</div><div> &END PRINT</div><div>&END MOTION</div><div><br></div><div>**************</div><div><br></div><br>Il giorno mercoledì 5 settembre 2012 09:56:16 UTC+2, jgh ha scritto:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi
<br>
<br>the main problem is
<br>
<br> &QS
<br> EPS_DEFAULT 1.0E-12
<br> WF_INTERPOLATION PS
<br> EXTRAPOLATION_ORDER 3
<br> &END QS
<br>
<br>change to WF_INTERPOLATION ASPC (the default) and maybe
<br>increase the EXTRAPOLATION_ORDER slightly.
<br>See
<br>J. Hutter, Car-Parrinello molecular dynamics
<br>Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4) , pp. 604-612
<br>for an explanation.
<br>
<br>You should also change to a more reasonable DFT functional.
<br>LDA (PADE) will lead to an extremly overstructured system.
<br>See
<br>J. Schmidt et al.,
<br>Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: An assessment of the structure and density of water at near-ambient conditions
<br>Journal of Physical Chemistry B Volume 113, Issue 35, 3 September 2009, Pages 11959-11964
<br>
<br>regards
<br>
<br>Juerg
<br>
<br>--------------------------------------------------------------
<br>Juerg Hutter Phone : ++41 44 635 4491
<br>Physical Chemistry Institute FAX : ++41 44 635 6838
<br>University of Zurich E-mail: <a>hut...@pci.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zurich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a>cp...@googlegroups.com</a> wrote: -----
<br>To: <a>cp...@googlegroups.com</a>
<br>From: "<a>albe...@virgilio.it</a>"
<br>Sent by: <a>cp...@googlegroups.com</a>
<br>Date: 09/05/2012 09:44AM
<br>Subject: [CP2K:4010] Energy conservation NVT/NVE simulation
<br>
<br>Dear all,
<br>
<br>I'm carrying out some tests to reproduce the VDOS of water and I used as
<br>starting points the input files 'H2O-32.inp' and 'H2O-64.inp' in
<br>tests/QS/benchmark directory.
<br>
<br>In both cases I ran a NVT simulation at 300K for 15 ps followed by an NVE
<br>simulation on the equilibrated system.
<br>
<br>I'm puzzled about the results in the energies: in both NVT and NVE the plot of
<br>"Cons Qty" show a constant and linear drift while temperature, kinetic and
<br>potential energy are equilibrated and stable.
<br>
<br>Since "Cons Qty" should be conserved and this is not the case I think that
<br>there are some problems in the setup of the simulation.
<br>I did not modify the parameters of the benchmark inputs but I just added the
<br>thermostat section in NVT and I modified only the printing option.
<br>
<br>Thank you very much for your help and suggestions,
<br>
<br>Alberto
<br>
<br>
<br> --
<br> You received this message because you are subscribed to the Google Groups "cp2k" group.
<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msg/cp2k/-/LgSDjVEpz0YJ" target="_blank">https://groups.google.com/d/msg/cp2k/-/LgSDjVEpz0YJ</a>.
<br> To post to this group, send email to <a>cp...@googlegroups.com</a>.
<br> To unsubscribe from this group, send email to <a>cp2k+...@googlegroups.com</a>.
<br> For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.
<br> </blockquote></blockquote>