<div dir="ltr">Hi,<div><br></div><div>you certainly should get a similar number for the observable reaction energy Fe + S -> FeS. </div><div><br></div><div>But the energies of the individual species will be different. Potentially totally different if using different pseudopotentials. So just looking at the Fe atom energy is not a good idea.</div><div><br></div><div>On an actual CP2K note your basis set is too small - change SZV to DZVP for something OK. </div><div><br></div><div>As David T says, best to compare like with like where possible, PADE functional in CP2K is LDA, so probably like SVWN keywords for exchange correlation in Gaussian for comparison.</div><div><br></div><div>Matt<br><br>On Monday, September 5, 2016 at 6:03:07 PM UTC+1, Megha Anand wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear All,<div><br></div><div>I am pretty new to CP2K and still learning the basics of the program. I want to get the energy of the energy of the reaction: Fe(g) + S(g) -> FeS(g). To begin with, I simply did single point calculation of iron atom using Gaussian03 and CP2K. Browsing through the previous posts, I figured out that the ECP basis sets used by most quantum chemists cannot be used in CP2K. Even if I use different level of theory and basis sets across the two programs, I would anticipate roughly similar energies if not exactly same. I used basis set B3LYP/SDD in Gaussian03 and SZV-MOLOPT-SR-GTH in CP2K. The energies I get from Gaussian is: -123.85372 while in CP2K: -19.96605887771384. Even if the two programs results in two spin states I would not expect such large different. </div><div><br></div><div>I do not know what I am doing wrong. Any help will be greatly appreciated. I have included the input below. Apart from these, I have few more general questions:</div><div><br></div><div>(a) Is there any recommended combination of pseudopotential and basis set for complex compounds containing metal iron. There are also: carbon, oxygen, sulfur, and nitrogen in the system.</div><div><br></div><div>(b) Should I use GPW or do all electron calculation using GAPW. I would have used ECP basis set, if I had to use Gaussian03. But I am not sure what is right way proceed with CP2K.</div><div><br></div><div>(c) Any suggestion for the functional available in CP2K for studying iron complexes of high spin multiplicity. </div><div><br></div><div>(d) I saw ECP_POTENTIALS file on CP2K Github, is it possible to use ECPs like SDD, LANL2DZ, etc. in CP2K.</div><div><br></div><div><br></div><div>Here is my CP2K input:</div><div>
<p><span>&GLOBAL</span></p>
<p><span> PROJECT Fe</span></p>
<p><span> RUN_TYPE ENERGY</span></p>
<p><span> PRINT_LEVEL MEDIUM</span></p>
<p><span> WALLTIME 86400</span></p>
<p><span>&END GLOBAL</span></p>
<p><span></span><br></p>
<p><span>&FORCE_EVAL</span></p>
<p><span> METHOD Quickstep</span></p>
<p><span> &DFT</span></p>
<p><span> BASIS_SET_FILE_NAME /share/apps/cp2k/cp2k/tests/<wbr>QS/BASIS_MOLOPT</span></p>
<p><span> POTENTIAL_FILE_NAME /share/apps/cp2k/cp2k/tests/<wbr>QS/GTH_POTENTIALS</span></p>
<p><span> CHARGE 0</span></p>
<p><span> MULTIPLICITY 5</span></p>
<p><span> UKS T</span></p>
<p><span></span><br></p>
<p><span> &MGRID</span></p>
<p><span> CUTOFF 400</span></p>
<p><span> REL_CUTOFF 60</span></p>
<p><span> &END MGRID</span></p>
<p><span></span><br></p>
<p><span> &QS</span></p>
<p><span> METHOD GPW</span></p>
<p><span> EPS_DEFAULT 1.0E-12</span></p>
<p><span> &END QS</span></p>
<p><span></span><br></p>
<p><span> &SCF</span></p>
<p><span> MAX_SCF 500</span></p>
<p><span> &OUTER_SCF</span></p>
<p><span> EPS_SCF 1.0E-6</span></p>
<p><span> MAX_SCF 60</span></p>
<p><span> &END OUTER_SCF</span></p>
<p><span> &END SCF</span></p>
<p><span></span><br></p>
<p><span> &POISSON</span></p>
<p><span> PERIODIC NONE</span></p>
<p><span> PSOLVER WAVELET</span></p>
<p><span> &END POISSON</span></p>
<p><span></span><br></p>
<p><span></span><br></p>
<p><span> &XC</span></p>
<p><span> &XC_FUNCTIONAL PADE</span></p>
<p><span> &END XC_FUNCTIONAL</span></p>
<p><span> &END XC</span></p>
<p><span></span><br></p>
<p><span> &END DFT</span></p>
<p><span></span><br></p>
<p><span> &SUBSYS</span></p>
<p><span> &CELL</span></p>
<p><span> ABC 7.00 7.00 7.00</span></p>
<p><span> PERIODIC NONE</span></p>
<p><span> &END CELL</span></p>
<p><span></span><br></p>
<p><span> &COORD</span></p>
<p><span> Fe 0.0000 0.0000 0.0000</span></p>
<p><span> &END COORD</span></p>
<p><span></span><br></p>
<p><span> &KIND Fe</span></p>
<p><span> BASIS_SET SZV-MOLOPT-SR-GTH</span></p>
<p><span> POTENTIAL GTH-PADE-q8</span></p>
<p><span> &END KIND</span></p>
<p><span> &END SUBSYS</span></p>
<p><span>&END FORCE_EVAL</span></p>
<p><span></span><br></p>
<p><span></span><br></p>
<p><span></span>Thanks,</p><p>Megha</p></div><div><br></div><div><br></div>
</div></blockquote></div></div>