<div dir="ltr">Dear August,<div><br></div><div> Adding to Flo's answer, did you realise that your cell is so small that the periodic replicas of the electron density might even overlap somewhat, not to mention a strong dipole-dipole interaction over the cells? (Also there is no need to use broadening/smearing and probably also not mixing; the cut-off energy of 300 Ry is a bit on the lower side, maybe still reasonable with PBE, with BLYP it would be low)</div> <div><br></div><div> Greetings from Sunny Zurich,</div><div><br></div><div> apsi</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-03-08 1:37 GMT+01:00 August Melcher <span dir="ltr"><<a href="mailto:august...@gmail.com" target="_blank">august...@gmail.com</a>></span>:<br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello, I am trying to compute the energy of a single water molecule, but the I just keep getting a sum of isolated oxygen and two hydrogen atom energies.<div> Here is my input:</div><div><div>&FORCE_EVAL</div><div><span style="white-space:pre-wrap"> </span> METHOD Quickstep</div><div> <span style="white-space:pre-wrap"> </span>&DFT</div><div> <span style="white-space:pre-wrap"> </span>UKS</div> <div> <span style="white-space:pre-wrap"> </span>BASIS_SET_FILE_NAME /usr/common/usg/cp2k/2.1.534/tests/QS/GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME /usr/common/usg/cp2k/2.1.534/tests/QS/GTH_POTENTIALS</div> <div> <span style="white-space:pre-wrap"> </span>&MGRID</div><div> NGRIDS 6</div><div> <span style="white-space:pre-wrap"> </span>CUTOFF 300</div><div> <span style="white-space:pre-wrap"> </span>&END MGRID</div> <div> <span style="white-space:pre-wrap"> </span>&QS</div><div> <span style="white-space:pre-wrap"> </span>WF_INTERPOLATION ASPC</div><div> <span style="white-space:pre-wrap"> </span>EXTRAPOLATION_ORDER 3</div><div> <span style="white-space:pre-wrap"> </span>&END QS</div><div> <span style="white-space:pre-wrap"> </span>&SCF</div><div> <span style="white-space:pre-wrap"> </span>EPS_SCF 1.E-6</div><div> <span style="white-space:pre-wrap"> </span>SCF_GUESS ATOMIC</div> <div> <span style="white-space:pre-wrap"> </span>MAX_SCF 400</div><div> &DIAGONALIZATION ON</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div> <div> &MIXING T</div><div> METHOD BROYDEN_MIXING</div><div> ALPHA 0.4</div><div> NBROYDEN 8</div><div> &END MIXING</div> <div> &SMEAR ON</div><div> METHOD FERMI_DIRAC</div><div> ELECTRONIC_TEMPERATURE [K] 300</div><div> &END SMEAR</div> <div> ADDED_MOS 10</div><div> <span style="white-space:pre-wrap"> </span>&END SCF</div><div> <span style="white-space:pre-wrap"> </span>&XC</div><div> <span style="white-space:pre-wrap"> </span>&XC_FUNCTIONAL PBE</div> <div> <span style="white-space:pre-wrap"> </span>&END XC_FUNCTIONAL</div><div> <span style="white-space:pre-wrap"> </span>&END XC</div><div> <span style="white-space:pre-wrap"> </span>&PRINT</div><div> <span style="white-space:pre-wrap"> </span>&END PRINT</div> <div> <span style="white-space:pre-wrap"> </span>&END DFT</div><div> <span style="white-space:pre-wrap"> </span>&SUBSYS</div><div> <span style="white-space:pre-wrap"> </span>&CELL</div><div> <span style="white-space:pre-wrap"> </span>A 5.000000000 0.000000000 0.000000000</div> <div> B 0.000000000 5.000000000 0.000000000</div><div> C 0.000000000 0.000000000 5.000000000</div><div> <span style="white-space:pre-wrap"> </span>&END CELL</div><div> <span style="white-space:pre-wrap"> </span>&COORD</div> <div><br></div><div> O 2.790689766 2.0 2.0</div><div> H 2.0 2.0 2.612217330</div><div> H 3.581379532 2.0 2.612217330</div><div> <span style="white-space:pre-wrap"> </span>&END COORD</div> <div><span style="white-space:pre-wrap"> </span>&KIND O</div><div> <span style="white-space:pre-wrap"> </span>BASIS_SET DZVP-GTH</div><div> <span style="white-space:pre-wrap"> </span>POTENTIAL GTH-PBE-q6</div><div> <span style="white-space:pre-wrap"> </span>&END KIND</div><div> <span style="white-space:pre-wrap"> </span>&KIND H</div><div> <span style="white-space:pre-wrap"> </span>BASIS_SET DZVP-GTH</div><div> <span style="white-space:pre-wrap"> </span>POTENTIAL GTH-PBE-q1</div> <div> <span style="white-space:pre-wrap"> </span>&END KIND</div><div> <span style="white-space:pre-wrap"> </span>&END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> <span style="white-space:pre-wrap"> </span>PROJECT water</div> <div> <span style="white-space:pre-wrap"> </span>RUN_TYPE ENERGY</div><div> <span style="white-space:pre-wrap"> </span>PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div><br></div></div><div>Both the box dimensions and coordinates are meant to be in angstroms. Any hints as to what I am doing wrong would be greatly appreciated.</div> <div><br></div><div>Thanks,</div><div>August</div><span class="HOEnZb"><font color="#888888"><div><br></div></font></span></div><span class="HOEnZb"><font color="#888888"> <p></p> -- <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" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br> Institut für Chemie der Universität Zürich<br> Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935</div> </div>