<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi …<div><br></div><div>I would suggest that you proceed step by step first testing your set-up with simple energy and forces calculations.</div><div>For a simple bulk structure you should be able to converge the scf in a reasonable number of steps, and find that the forces on atoms are close to zero.</div><div>You should test the parameters in your input on efficiency and accuracy.</div><div>cp2k is a code for supercell calculations (no k-point). This means that it is thought for large simulation cells, including several replica of the unit cell.</div><div>Then please use a proper number of replica of the unit cell in the definition of the subsystem, and check the convergence with cell size, as you would do with a k-point calculation with the number of k-points in the mesh.</div><div>If you use scaled coordinates, add the SCALED keyword.</div><div>Since k-points are not implemented, the band structure cannot be calculated, but you can easily get the projected density of states.</div><div><br></div><div>Once you have well converged energy calculations, you can check the stress tensor to determine how far from equilibrium your system is.</div><div>The cell optimizer can be used in combination with the geometry optimizer if needed. </div><div>As alternative, you can rescale box and coordinates and keep on performing total energy calculations to determine the energy-vs-volume curves</div><div><br></div><div>regards</div><div>Marcella</div><div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; font-variant: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>--------------------------------------------------------------<br>Marcella Iannuzzi Phone : ++41 44 635 4479<br>Physical Chemistry Institute FAX : ++41 44 635 6838<br>University of Zurich E-mail: <font class="Apple-style-span" color="#103ffb"><u>marcella<a href="mailto:hut...@pci.uzh.ch">@pci.uzh.ch</a></u></font><br>Winterthurerstrasse 190<br>CH-8057 Zurich, Switzerland<br>---------------------------------------------------------------</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-weight: normal; font-style: normal; "><br></div></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline"> </div> <br><div><div>On Sep 18, 2013, at 3:28 AM, mohamed khuili wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><span id="result_box" class="" lang="en"><span class="hps">hi</span><br><span class="hps">all</span> <span class="hps">user</span> <span class="hps">CP2K</span><span>, I spent</span> <span class="hps">a lot of time</span> <span class="hps">to install</span> <span class="hps">and</span> <span class="hps">use this code,</span> <span class="hps">I want to do</span> <span class="hps">four things:</span><br><span class="hps">-</span> <span class="hps">Optimize</span> <span class="hps">the cell</span><br><span class="hps">-</span> <span class="hps">The geometry</span> <span class="hps">optmiser</span><br><span class="hps">-</span> <span class="hps">Calculate the total</span> <span class="hps">energy of the</span> <span class="hps">system</span><br><span class="hps">-</span> <span class="hps">Have the</span> <span class="hps">density of states</span> <span class="hps">and</span> <span class="hps">band structure</span><br><span class="hps">you find</span> <span class="hps">below</span> <span class="hps">my</span> <span class="hps">input file,</span> <span class="hps">help</span> <span class="hps">me</span> <span class="hps">to achieve</span> <span class="hps">these four points</span><span>, knowing that I</span> <span class="hps">utlise</span> <span class="hps">odrinateur</span> <span class="hps">my</span> <span class="hps">core</span> <span class="hps">I5<br></span></span><br><span id="result_box" class="" lang="en"><span class="hps"><span id="result_box" class="" lang="en"><span class="hps">thank you very much</span></span><br><br>&FORCE_EVAL<br> STRESS_TENSOR ANALYTICAL<br> METHOD Quickstep<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME GTH_POTENTIALS<br> &MGRID<br> CUTOFF 90<br> &END MGRID<br> &QS<br> METHOD GPW<br> &END QS<br> &SCF<br> EPS_SCF 5.E-4<br> MAX_SCF 50<br> SCF_GUESS ATOMIC<br> &OT<br> MINIMIZER CG<br> &END<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> PERIODIC XYZ<br> ABC 3.250 3.250 5.207<br> ALPHA_BETA_GAMMA 90.0 90.0 120.0<br> MULTIPLE_UNIT_CELL 2 2 2<br> &END CELL<br> &TOPOLOGY<br> MULTIPLE_UNIT_CELL 2 2 2<br> CONNECTIVITY OFF<br> &END TOPOLOGY<br> &COORD<br> Zn 0.666670 0.333330 0.500000<br> Zn 0.333333 0.666667 0.000000<br> O 0.333333 0.666667 0.382500<br> O 0.666667 0.333333 0.882500<br> &END COORD<br><br> &PRINT<br> &ATOMIC_COORDINATES<br> &END<br> &CELL<br> &END<br> &END<br><br> &KIND Zn<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q12<br> &END KIND<br> &KIND O<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &END SUBSYS<br>&END FORCE_EVAL<br> &MOTION<br> &CELL_OPT<br> KEEP_ANGLES .TRUE.<br> MAX_DR 0.02<br> RMS_DR 0.01<br> MAX_FORCE 0.002<br> RMS_FORCE 0.001<br> OPTIMIZER CG<br> &CG<br> &LINE_SEARCH<br> TYPE 2PNT<br> &END LINE_SEARCH<br> &END CG<br> &END CELL_OPT<br> &GEO_OPT<br> OPTIMIZER BFGS<br> &END GEO_OPT<br> &END MOTION<br>&GLOBAL<br> PROJECT ZnO<br> RUN_TYPE CELL_OPT<br> PRINT_LEVEL LOW<br> EXTENDED_FFT_LENGTHS<br>&END GLOBAL<br><br> <br></span></span></div><div><br class="webkit-block-placeholder"></div> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/groups/opt_out">https://groups.google.com/groups/opt_out</a>.<br> </blockquote></div><br></div></body></html>