<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">
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<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>

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