<div dir="ltr">SE charges in output file are INCORRECT. <div><br></div><div>Bharat</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 21, 2015 at 8:16 PM, 姚懿 <span dir="ltr"><<a href="mailto:yao...@gmail.com" target="_blank">yao...@gmail.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,<div><br></div><div>I am using cp2k/2.6.0</div><div><br></div><div>It seems the net charge calculated by SE method will depend on the number of cores used for the calculation.</div><div><br></div><div>Here is the outputs and input of the calculation, it seems only 1 core give the correct net charge value.</div><div><br></div><div>1 core</div><div>===</div><div><div> POPULATION ANALYSIS</div><div><br></div><div> # Atom Element Kind Atomic population Net charge</div><div> 1 Ox 1 6.618533 -0.618533</div><div> 2 Hy 2 0.690733 0.309267</div><div> 3 Hy 2 0.690733 0.309267</div><div> # Total charge 8.000000 -0.000000</div></div><div>===</div><div><br></div><div>2 cores</div><div>===</div><div><div> POPULATION ANALYSIS</div><div><br></div><div> # Atom Element Kind Atomic population Net charge</div><div> 1 Ox 1 6.618533 5.381467</div><div> 2 Hy 2 0.690733 1.309267</div><div> 3 Hy 2 0.690733 1.309267</div><div> # Total charge 8.000000 8.000000</div></div><div>===</div><div><br></div><div>3 cores</div><div>===</div><div><div> POPULATION ANALYSIS</div><div><br></div><div> # Atom Element Kind Atomic population Net charge</div><div> 1 Ox 1 6.618533 11.381467</div><div> 2 Hy 2 0.690733 2.309267</div><div> 3 Hy 2 0.690733 2.309267</div><div> # Total charge 8.000000 16.000000</div></div><div>===</div><div><br></div><div>input</div><div>===</div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> &QS</div><div> METHOD PM6</div><div> &SE</div><div> ANALYTICAL_GRADIENTS F</div><div> &END</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> &END SCF</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 20.0 20.0 20.0</div><div> PERIODIC NONE</div><div> &END CELL</div><div> &COORD</div><div> O .00000000 .00000000 .00000000</div><div> H 1.05000000 .00000000 .00000000</div><div> H -.26289900 1.01655502 .00000000</div><div> &END COORD</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT h2o</div><div> RUN_TYPE GEO_OPT</div><div>&END GLOBAL</div></div><div><br></div><div>====</div><div><br></div><div>Yi</div></div><span class="HOEnZb"><font color="#888888">
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