<div dir="ltr">That's kind of make sense. Thank you.<br><br>On Monday, August 6, 2018 at 8:13:20 PM UTC-4, Lucas Lodeiro wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Hi!</div><div>I have never done that tutorial, <span lang="en"><span>and maybe what I said a priori does not make sense</span></span>, if this is the case I apologize.</div><div><br></div><div>A water molecule have -76 Ha of energy in an all electron calculation, like as a tipical Gaussian09 calculation (with a numeric discrepancies), or this paper (complex all electron calculations):<br></div><div><br></div><div><a href="https://aip.scitation.org/doi/abs/10.1063/1.3665391?journalCode=jcp" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Faip.scitation.org%2Fdoi%2Fabs%2F10.1063%2F1.3665391%3FjournalCode%3Djcp\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHPdldm0LxDbg5KGB9_NoAw4pGqXg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Faip.scitation.org%2Fdoi%2Fabs%2F10.1063%2F1.3665391%3FjournalCode%3Djcp\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHPdldm0LxDbg5KGB9_NoAw4pGqXg';return true;">https://aip.scitation.org/doi/<wbr>abs/10.1063/1.3665391?<wbr>journalCode=jcp</a></div><div><br></div><div>But, <span lang="en"><span>as far as I know, and i think in your case it is like that, CP2K use a pseudopotential (PP) aproximation, and is not an all electron calculation, therefore the energy of water molecules will be great refered to the all electron calculation, because PP remove the core electrons from the energy calculation (but there are presents in the hamiltotian potentials somehow). For that the energy of a PP calculation does not have a physical interpretation unlike all electron calculation.</span></span></div><div><span lang="en"><span><br></span></span></div><div><span lang="en"><span>Regards</span></span><br></div></div><div><br><div class="gmail_quote">2018-08-06 11:11 GMT-04:00 charitha perera <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="ljiVbpWeAwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">pere...@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,<br>I'm a beginner in cp2k and when I follow tutorial, I could successfully optimized a water molecule with -17 a.u. total energy. But in the literature  it is -76 a.u. I'm wondering what kind of total energy is given by cp2k program?<br><br>Thank you<span><font color="#888888"><br></font></span></div><span><font color="#888888">

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