<div dir="ltr">Dear SL,<div>thank you for your reply.</div><div><br></div><div>Best regards,</div><div>Cristiana</div><div><br><br>Il giorno martedì 7 marzo 2017 13:54:59 UTC+1, S Ling ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi<div><br></div><div>You can use the CHARGE keyword (<a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#CHARGE" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT.html%23CHARGE\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG1kN_6l8s2xrwcIGjwXMgKAMJOhg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FDFT.html%23CHARGE\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNG1kN_6l8s2xrwcIGjwXMgKAMJOhg';return true;">https://manual.cp2k.org/<wbr>trunk/CP2K_INPUT/FORCE_EVAL/<wbr>DFT.html#CHARGE</a> ) to change the total number of electrons in your system. Whether the electrons will localise in the vacancy or delocalise over the whole cell is a different thing, which may depend on the functional you use.</div><div><br></div><div>SL</div><div><br></div><div><br></div></div><div><br><div class="gmail_quote">On 7 March 2017 at 12:33, 'Cristiana Passiu' via cp2k <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="vBxcujaSDgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi all,<div>I am a beginner user of CP2K and I would like to do a calculation comparing the energy of formation and the band gap of different types of oxygen vacancies in a ZrO2 crystal.</div><div>The oxygen vacancies differ in the number of electrons. For example, an F center has no charge, so it is obtained by simply removing an oxygen in the crystal. An F+ center is obtained by removing one oxygen and one electron; an F- center is obtained by adding one electron to the F center.<br></div><div>How can I model the situations where there are more or less electrons with respect to the neutral condition?</div><div><br></div><div>Many thanks,</div><div>Cristiana</div></div><span><font color="#888888">

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